Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8860. 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 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jko116\inorganic second year lab\borazine frequency jk o.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------- borazine frequency analysis jko ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13005 -1.5696 0.00002 H 0.26902 -2.40422 0.00002 H 2.42435 -1.05989 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 -1.29146 0.56461 0.00003 N 1.1347 0.83613 -0.00001 N 0.15676 -1.40073 -0.00004 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 -2.130054 -1.569597 0.000021 2 1 0 0.269020 -2.404219 0.000022 3 1 0 2.424345 -1.059890 0.000102 4 1 0 1.947608 1.435103 0.000021 5 1 0 -0.294284 2.629479 -0.000047 6 1 0 -2.216641 0.969125 0.000019 7 5 0 -0.161360 1.441959 -0.000015 8 5 0 1.329462 -0.581246 0.000024 9 5 0 -1.168099 -0.860720 0.000004 10 7 0 -1.291459 0.564605 0.000026 11 7 0 1.134697 0.836128 -0.000012 12 7 0 0.156761 -1.400728 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582832 2.540206 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582826 5.065119 4.582836 2.540200 0.000000 6 H 2.540198 4.190222 5.065141 4.190239 2.540124 7 B 3.597947 3.870182 3.597933 2.108979 1.194936 8 B 3.597928 2.108973 1.194935 2.108973 3.597959 9 B 1.194933 2.108957 3.597961 3.870198 3.597922 10 N 2.293046 3.353954 4.055389 3.354001 2.293047 11 N 4.055381 3.353989 2.293050 1.009750 2.293054 12 N 2.293042 1.009751 2.293056 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 3.870206 2.513147 0.000000 9 B 2.108974 2.513136 2.513149 0.000000 10 N 1.009752 1.430690 2.860455 1.430653 0.000000 11 N 3.353976 1.430662 1.430693 2.860448 2.441302 12 N 3.353989 2.860432 1.430657 1.430686 2.441286 11 12 11 N 0.000000 12 N 2.441287 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 -2.130141 -1.569479 0.000021 2 1 0 0.268886 -2.404234 0.000022 3 1 0 2.424286 -1.060025 0.000102 4 1 0 1.947688 1.434995 0.000021 5 1 0 -0.294138 2.629495 -0.000047 6 1 0 -2.216587 0.969248 0.000019 7 5 0 -0.161280 1.441968 -0.000015 8 5 0 1.329430 -0.581320 0.000024 9 5 0 -1.168147 -0.860655 0.000004 10 7 0 -1.291428 0.564677 0.000026 11 7 0 1.134743 0.836065 -0.000012 12 7 0 0.156683 -1.400737 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684365 5.2683759 2.6342031 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 197.7427302488 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 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599614 A.U. after 11 cycles NFock= 11 Conv=0.81D-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=27305461. 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 3.44D+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 4.09D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.28D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.69D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.22D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.82D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 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 -14.31546 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28695 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 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 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 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 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74680 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00056 0.00003 2 2S 0.00000 -0.00002 0.00005 0.00412 -0.00004 3 3PX 0.00000 0.00001 -0.00001 -0.00002 -0.00006 4 3PY -0.00001 0.00001 -0.00001 -0.00002 0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00014 -0.00013 0.00012 -0.00023 -0.00002 7 2S 0.00026 0.00025 -0.00028 0.00023 -0.00041 8 3PX -0.00001 -0.00001 0.00000 0.00001 -0.00023 9 3PY 0.00008 0.00006 -0.00002 0.00023 -0.00024 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 0.00000 0.00001 -0.00063 0.00051 12 2S 0.00000 -0.00001 0.00006 0.00408 0.00025 13 3PX -0.00001 0.00000 0.00002 0.00001 0.00015 14 3PY 0.00000 -0.00001 -0.00001 0.00000 -0.00001 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00013 0.00018 -0.00022 0.00000 17 2S 0.00001 -0.00022 -0.00040 0.00029 0.00002 18 3PX 0.00000 0.00007 0.00005 -0.00021 -0.00033 19 3PY -0.00001 0.00005 0.00004 -0.00015 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00064 -0.00052 22 2S 0.00001 -0.00001 0.00006 0.00408 -0.00037 23 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00003 24 3PY 0.00001 0.00000 0.00002 0.00001 -0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00015 -0.00011 0.00011 -0.00023 0.00002 27 2S -0.00028 0.00023 -0.00027 0.00024 0.00039 28 3PX -0.00008 0.00005 -0.00002 0.00023 0.00030 29 3PY 0.00003 -0.00003 0.00001 -0.00006 0.00019 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.60964 0.71068 32 2S 0.00010 0.00001 0.00022 0.03484 0.04046 33 2PX -0.00024 0.00039 0.00014 0.00018 0.00018 34 2PY -0.00018 0.00003 -0.00029 -0.00165 -0.00117 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 -0.00011 -0.00058 -0.00504 -0.00857 37 3PX 0.00018 -0.00030 -0.00009 0.00055 0.00013 38 3PY 0.00015 0.00003 0.00009 -0.00547 0.00272 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00013 0.00006 0.00027 -0.00519 -0.00613 41 4YY 0.00006 -0.00003 0.00006 -0.00482 -0.00678 42 4ZZ -0.00004 -0.00001 -0.00006 -0.00625 -0.00735 43 4XY 0.00013 -0.00018 -0.00003 -0.00008 0.00029 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 0.00000 0.00001 0.59671 -0.69201 47 2S -0.00010 0.00000 0.00022 0.03410 -0.03940 48 2PX 0.00022 0.00017 -0.00023 -0.00151 0.00105 49 2PY 0.00015 0.00038 0.00022 0.00065 -0.00052 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00041 -0.00007 -0.00059 -0.00489 0.00829 52 3PX -0.00019 -0.00008 0.00006 -0.00511 -0.00242 53 3PY -0.00010 -0.00030 -0.00011 0.00216 0.00051 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00013 -0.00012 0.00007 -0.00477 0.00636 56 4YY -0.00007 0.00014 0.00027 -0.00500 0.00619 57 4ZZ 0.00004 -0.00001 -0.00006 -0.00612 0.00715 58 4XY -0.00012 -0.00013 0.00005 -0.00019 -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 0.00000 0.00001 0.50807 -0.04002 62 2S 0.00001 -0.00017 0.00018 0.02906 -0.00228 63 2PX -0.00028 -0.00020 0.00019 0.00120 0.00000 64 2PY 0.00040 -0.00013 0.00014 0.00088 -0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 0.00060 -0.00040 -0.00382 0.00045 67 3PX 0.00021 0.00014 -0.00003 0.00473 0.00060 68 3PY -0.00030 0.00009 -0.00002 0.00348 -0.00072 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00018 -0.00013 0.00011 -0.00401 0.00000 71 4YY 0.00020 -0.00017 0.00015 -0.00415 0.00072 72 4ZZ 0.00000 0.00006 -0.00005 -0.00520 0.00041 73 4XY 0.00006 0.00010 -0.00008 0.00027 0.00015 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 0.72487 -0.51333 0.44305 -0.00006 -0.00024 77 2S 0.02540 -0.01801 0.01561 0.00098 -0.00014 78 2PX -0.00031 0.00021 -0.00017 0.00035 0.00015 79 2PY 0.00013 -0.00009 0.00007 -0.00013 0.00009 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00329 -0.00229 0.00187 -0.00858 0.00111 82 3PX 0.00008 -0.00003 -0.00011 -0.00457 -0.00123 83 3PY -0.00005 -0.00001 0.00004 0.00175 -0.00131 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00613 0.00434 -0.00383 0.00015 -0.00025 86 4YY -0.00626 0.00447 -0.00387 0.00035 -0.00035 87 4ZZ -0.00619 0.00438 -0.00375 0.00066 0.00003 88 4XY -0.00010 0.00004 -0.00003 0.00016 0.00021 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 -0.01854 0.63329 0.76409 -0.00009 -0.00001 92 2S -0.00065 0.02217 0.02686 0.00096 -0.00002 93 2PX -0.00001 0.00024 0.00027 -0.00031 -0.00016 94 2PY -0.00001 0.00018 0.00020 -0.00023 0.00021 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 0.00291 0.00333 -0.00845 0.00015 97 3PX 0.00002 -0.00011 0.00006 0.00402 0.00186 98 3PY -0.00002 -0.00008 0.00004 0.00292 -0.00257 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00013 -0.00537 -0.00657 0.00016 0.00027 101 4YY 0.00018 -0.00543 -0.00662 0.00026 -0.00030 102 4ZZ 0.00016 -0.00542 -0.00649 0.00066 -0.00001 103 4XY 0.00001 0.00011 0.00009 -0.00021 -0.00011 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 -0.67783 -0.56628 0.45290 -0.00006 0.00025 107 2S -0.02375 -0.01987 0.01596 0.00098 0.00012 108 2PX -0.00003 -0.00003 0.00002 -0.00002 -0.00011 109 2PY 0.00031 0.00026 -0.00019 0.00037 -0.00013 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00308 -0.00253 0.00192 -0.00859 -0.00094 112 3PX 0.00002 -0.00002 0.00001 0.00034 0.00138 113 3PY -0.00009 -0.00003 -0.00011 -0.00486 0.00092 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00589 0.00494 -0.00397 0.00042 0.00024 116 4YY 0.00570 0.00478 -0.00390 0.00009 0.00039 117 4ZZ 0.00579 0.00483 -0.00383 0.00066 -0.00005 118 4XY 0.00004 -0.00001 -0.00002 0.00007 -0.00018 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 -0.00064 0.01313 0.00199 -0.01352 -0.01442 2 2S -0.00004 -0.00099 -0.00030 0.00199 -0.00444 3 3PX 0.00013 0.00145 -0.00075 -0.00184 -0.00177 4 3PY 0.00010 0.00107 0.00154 -0.00105 -0.00130 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 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0.16730 55 4XX 0.02492 56 4YY 0.02939 57 4ZZ -0.02133 58 4XY 0.03070 59 4XZ 0.00723 60 4YZ 0.01458 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.62974 64 2PY 0.61603 65 2PZ 0.25163 66 3S 0.24548 67 3PX 0.09101 68 3PY 0.06738 69 3PZ 0.16729 70 4XX 0.02699 71 4YY 0.02895 72 4ZZ -0.02133 73 4XY 0.02907 74 4XZ 0.00930 75 4YZ 0.01251 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.81970 79 2PY 0.87449 80 2PZ 0.86380 81 3S 0.79863 82 3PX 0.34769 83 3PY 0.33767 84 3PZ 0.68627 85 4XX -0.00496 86 4YY -0.00444 87 4ZZ -0.01870 88 4XY 0.00576 89 4XZ 0.00065 90 4YZ 0.00104 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.83514 94 2PY 0.85905 95 2PZ 0.86380 96 3S 0.79865 97 3PX 0.34486 98 3PY 0.34051 99 3PZ 0.68627 100 4XX -0.00576 101 4YY -0.00554 102 4ZZ -0.01870 103 4XY 0.00766 104 4XZ 0.00076 105 4YZ 0.00093 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.88644 109 2PY 0.80775 110 2PZ 0.86380 111 3S 0.79863 112 3PX 0.33550 113 3PY 0.34986 114 3PZ 0.68626 115 4XX -0.00308 116 4YY -0.00383 117 4ZZ -0.01870 118 4XY 0.00327 119 4XZ 0.00112 120 4YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455295 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779580 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 B 0.002907 0.000832 0.002907 -0.030041 0.383123 -0.030042 8 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 9 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 10 N -0.037324 0.002242 -0.000062 0.002242 -0.037327 0.356185 11 N -0.000062 0.002242 -0.037327 0.356184 -0.037325 0.002242 12 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002907 0.383124 -0.037324 -0.000062 -0.037327 2 H 0.000832 -0.030044 -0.030042 0.002242 0.002242 0.356186 3 H 0.002907 0.383124 0.002907 -0.000062 -0.037327 -0.037322 4 H -0.030041 -0.030042 0.000832 0.002242 0.356184 0.002242 5 H 0.383123 0.002907 0.002907 -0.037327 -0.037325 -0.000062 6 H -0.030042 0.000832 -0.030043 0.356185 0.002242 0.002242 7 B 3.477655 -0.009028 -0.009023 0.460169 0.460181 -0.017039 8 B -0.009028 3.477669 -0.009022 -0.017040 0.460161 0.460195 9 B -0.009023 -0.009022 3.477655 0.460189 -0.017038 0.460164 10 N 0.460169 -0.017040 0.460189 6.335052 -0.026638 -0.026638 11 N 0.460181 0.460161 -0.017038 -0.026638 6.335082 -0.026643 12 N -0.017039 0.460195 0.460164 -0.026638 -0.026643 6.335043 Mulliken charges: 1 1 H -0.086723 2 H 0.250385 3 H -0.086727 4 H 0.250384 5 H -0.086725 6 H 0.250386 7 B 0.307400 8 B 0.307381 9 B 0.307390 10 N -0.471051 11 N -0.471060 12 N -0.471041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220675 8 B 0.220654 9 B 0.220667 10 N -0.220665 11 N -0.220675 12 N -0.220657 APT charges: 1 1 H -0.206393 2 H 0.188877 3 H -0.206389 4 H 0.188873 5 H -0.206393 6 H 0.188873 7 B 0.837944 8 B 0.837993 9 B 0.837979 10 N -0.820454 11 N -0.820445 12 N -0.820465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631552 8 B 0.631604 9 B 0.631586 10 N -0.631581 11 N -0.631572 12 N -0.631588 Electronic spatial extent (au): = 476.2636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7199 YYY= -13.5958 ZZZ= 0.0000 XYY= 4.7196 XXY= 13.5958 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8706 ZZZZ= -36.6061 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2904 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427302488D+02 E-N=-9.594876551056D+02 KE= 2.403795291849D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954832 2 O -14.315468 21.954827 3 O -14.315465 21.954769 4 O -6.746803 10.796640 5 O -6.746795 10.794928 6 O -6.746794 10.794937 7 O -0.888514 1.824982 8 O -0.835121 1.979205 9 O -0.835119 1.979203 10 O -0.551318 1.276458 11 O -0.524547 1.473066 12 O -0.524545 1.473059 13 O -0.433999 1.481267 14 O -0.433997 1.481275 15 O -0.431976 1.596570 16 O -0.386488 0.902873 17 O -0.361298 1.143106 18 O -0.319949 1.188440 19 O -0.319947 1.188444 20 O -0.275907 1.475438 21 O -0.275905 1.475444 22 V 0.024217 1.052951 23 V 0.024218 1.052951 24 V 0.089519 1.039954 25 V 0.118239 1.085620 26 V 0.118240 1.085617 27 V 0.124944 1.392375 28 V 0.169001 1.091878 29 V 0.196429 1.111790 30 V 0.196429 1.111787 31 V 0.242525 0.752744 32 V 0.271824 1.069795 33 V 0.271825 1.069801 34 V 0.286951 1.027061 35 V 0.345614 1.607831 36 V 0.345623 1.607891 37 V 0.421028 1.588808 38 V 0.454977 1.253639 39 V 0.454978 1.253641 40 V 0.479113 1.517024 41 V 0.479117 1.517016 42 V 0.500838 1.391331 43 V 0.553029 2.133028 44 V 0.553030 2.133022 45 V 0.636733 3.007800 46 V 0.670098 2.913792 47 V 0.763913 2.073347 48 V 0.763933 2.073337 49 V 0.790181 2.857761 50 V 0.790182 2.857764 51 V 0.838016 2.552390 52 V 0.838017 2.552367 53 V 0.874254 1.927195 54 V 0.880269 2.876443 55 V 0.884943 2.846317 56 V 0.889109 2.602028 57 V 0.889110 2.602040 58 V 1.020900 2.261555 59 V 1.072194 2.407032 60 V 1.072196 2.407032 61 V 1.093471 2.039153 62 V 1.110811 2.632550 63 V 1.129030 2.032558 64 V 1.209573 2.101113 65 V 1.209576 2.101115 66 V 1.247120 2.313112 67 V 1.247122 2.313114 68 V 1.308545 2.291376 69 V 1.308548 2.291379 70 V 1.310276 2.176824 71 V 1.421700 2.745385 72 V 1.421707 2.745381 73 V 1.498515 2.514567 74 V 1.662681 3.325411 75 V 1.744711 3.159529 76 V 1.744715 3.159536 77 V 1.802642 3.023611 78 V 1.802652 3.023569 79 V 1.847945 2.817958 80 V 1.847949 2.817962 81 V 1.913972 2.886401 82 V 1.932767 3.310357 83 V 1.932771 3.310371 84 V 1.989027 3.270337 85 V 2.148708 3.311189 86 V 2.148712 3.311195 87 V 2.299213 3.603813 88 V 2.325156 3.124083 89 V 2.330689 3.547962 90 V 2.330689 3.547959 91 V 2.347313 3.141236 92 V 2.347315 3.141238 93 V 2.356552 3.796373 94 V 2.376924 3.711594 95 V 2.376925 3.711593 96 V 2.441119 3.419807 97 V 2.472435 3.627342 98 V 2.496158 3.784008 99 V 2.496163 3.783998 100 V 2.598343 3.553881 101 V 2.598345 3.553883 102 V 2.711184 4.140352 103 V 2.711191 4.140370 104 V 2.735242 3.729288 105 V 2.900515 4.501322 106 V 2.900516 4.501315 107 V 2.901287 4.661257 108 V 3.113253 4.563981 109 V 3.148195 4.609148 110 V 3.148199 4.609154 111 V 3.152355 5.005688 112 V 3.442159 5.692300 113 V 3.442165 5.692280 114 V 3.565711 6.697010 115 V 3.629114 7.638130 116 V 3.629116 7.638166 117 V 4.020262 7.867440 118 V 4.166175 9.795202 119 V 4.166179 9.795204 120 V 4.312995 8.870615 Total kinetic energy from orbitals= 2.403795291849D+02 Exact polarizability: 62.446 0.001 62.445 0.000 0.000 27.642 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 ******************************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 frequency analysis jko 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 0.73747 3 H 1 px Ryd( 2p) 0.00027 2.76488 4 H 1 py Ryd( 2p) 0.00015 2.59786 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 2.51782 9 H 2 py Ryd( 2p) 0.00053 3.08557 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 0.73746 13 H 3 px Ryd( 2p) 0.00035 2.87277 14 H 3 py Ryd( 2p) 0.00007 2.48997 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 2.88794 19 H 4 py Ryd( 2p) 0.00042 2.71543 20 H 4 pz Ryd( 2p) 0.00039 2.26810 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 2.40646 24 H 5 py Ryd( 2p) 0.00041 2.95627 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00050 2.99931 29 H 6 py Ryd( 2p) 0.00038 2.60407 30 H 6 pz Ryd( 2p) 0.00039 2.26809 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 0.77015 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.48246 0.19169 36 B 7 px Ryd( 3p) 0.00484 0.45135 37 B 7 py Val( 2p) 0.75663 0.19952 38 B 7 py Ryd( 3p) 0.00327 0.61969 39 B 7 pz Val( 2p) 0.37016 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00188 2.04074 42 B 7 dxz Ryd( 3d) 0.00117 1.57883 43 B 7 dyz Ryd( 3d) 0.00057 1.50885 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.24603 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 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 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14037 50 B 8 px Val( 2p) 0.71499 0.19834 51 B 8 px Ryd( 3p) 0.00351 0.59410 52 B 8 py Val( 2p) 0.52410 0.19287 53 B 8 py Ryd( 3p) 0.00460 0.47692 54 B 8 pz Val( 2p) 0.37017 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00161 2.15224 57 B 8 dxz Ryd( 3d) 0.00066 1.51949 58 B 8 dyz Ryd( 3d) 0.00108 1.56819 59 B 8 dx2y2 Ryd( 3d) 0.00166 2.13453 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77015 64 B 9 S Ryd( 4S) 0.00018 3.14036 65 B 9 px Val( 2p) 0.66119 0.19679 66 B 9 px Ryd( 3p) 0.00382 0.56109 67 B 9 py Val( 2p) 0.57791 0.19442 68 B 9 py Ryd( 3p) 0.00429 0.50996 69 B 9 pz Val( 2p) 0.37016 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44322 71 B 9 dxy Ryd( 3d) 0.00141 2.23718 72 B 9 dxz Ryd( 3d) 0.00078 1.53320 73 B 9 dyz Ryd( 3d) 0.00096 1.55448 74 B 9 dx2y2 Ryd( 3d) 0.00186 2.04961 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 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 1.59070 79 N 10 S Ryd( 4S) 0.00002 3.78950 80 N 10 px Val( 2p) 1.50473 -0.23269 81 N 10 px Ryd( 3p) 0.00215 1.26069 82 N 10 py Val( 2p) 1.58318 -0.27230 83 N 10 py Ryd( 3p) 0.00117 1.17482 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00028 2.64396 87 N 10 dxz Ryd( 3d) 0.00007 1.95027 88 N 10 dyz Ryd( 3d) 0.00005 1.97700 89 N 10 dx2y2 Ryd( 3d) 0.00026 2.62912 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 1.59064 94 N 11 S Ryd( 4S) 0.00002 3.78954 95 N 11 px Val( 2p) 1.52684 -0.24385 96 N 11 px Ryd( 3p) 0.00187 1.23650 97 N 11 py Val( 2p) 1.56107 -0.26113 98 N 11 py Ryd( 3p) 0.00144 1.19900 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00037 2.71480 102 N 11 dxz Ryd( 3d) 0.00006 1.95782 103 N 11 dyz Ryd( 3d) 0.00005 1.96945 104 N 11 dx2y2 Ryd( 3d) 0.00016 2.55827 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59071 109 N 12 S Ryd( 4S) 0.00002 3.78948 110 N 12 px Val( 2p) 1.60030 -0.28094 111 N 12 px Ryd( 3p) 0.00096 1.15607 112 N 12 py Val( 2p) 1.48761 -0.22405 113 N 12 py Ryd( 3p) 0.00236 1.27943 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00016 2.55086 117 N 12 dxz Ryd( 3d) 0.00004 1.98282 118 N 12 dyz Ryd( 3d) 0.00007 1.94446 119 N 12 dx2y2 Ryd( 3d) 0.00038 2.72222 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 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 0.43199 0.00000 0.56573 0.00228 0.56801 B 7 0.74697 1.99917 2.23865 0.01520 4.25303 B 8 0.74697 1.99917 2.23866 0.01520 4.25303 B 9 0.74697 1.99917 2.23866 0.01521 4.25303 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09821 0.00478 8.10241 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 40.69824 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 0.67699 ( 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. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0154 0.0114 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 -0.6359 0.0217 -0.4685 0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0070 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0294 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 -0.0976 -0.0015 0.8728 0.0130 0.0000 0.0000 0.0027 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 -0.0176 0.0077 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7237 -0.0246 -0.3164 0.0108 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0160 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 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 0.7071 0.0105 0.5209 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -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 0.0021 -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 -0.0878 0.0030 0.7850 -0.0267 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0230 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 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 0.8047 0.0120 -0.3519 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 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 -0.6512 -0.0578 -0.5076 0.0021 0.0000 0.0000 0.0445 0.0000 0.0000 0.0079 -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 0.5929 -0.0146 0.5125 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 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 -0.7472 -0.0559 0.3512 -0.0148 0.0000 0.0000 0.0368 0.0000 0.0000 -0.0263 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 0.6914 -0.0129 -0.3688 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 9. (1.82091) BD ( 2) B 7 - N 11 ( 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 0.0517 -0.0331 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 -0.0040 -0.0023 0.0000 0.0000 10. (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 0.1140 -0.0307 -0.8177 -0.0490 0.0000 0.0000 0.0154 0.0000 0.0000 0.0425 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 -0.1474 -0.0127 0.7697 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 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 -0.6778 -0.0152 -0.4715 -0.0558 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0187 -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 0.6651 0.0017 0.4144 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 12. (1.82091) BD ( 2) B 8 - N 12 ( 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 -0.0545 -0.0282 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 0.0000 0.0046 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 10 ( 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 0.0695 0.0408 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 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 -0.0263 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 14. (1.82091) BD ( 2) B 9 - N 10 ( 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 0.0028 0.0613 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 15. (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 -0.7652 -0.0271 0.3101 0.0511 0.0000 0.0000 0.0291 0.0000 0.0000 -0.0346 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 0.7403 -0.0019 -0.2572 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 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 -0.0002 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 0.0001 0.0000 0.0001 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0280 -0.0206 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.06%)p99.99( 99.94%) 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 0.0133 -0.1188 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 0.9938 0.1111 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.92( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0318 -0.0139 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 0.0963 0.0710 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 -0.5932 0.8051 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0039 0.0345 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 -0.1096 0.0479 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 0.4006 0.9162 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 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 0.0045 0.0994 -0.0401 -0.8886 0.0000 0.0000 -0.0977 0.0000 0.0000 -0.4312 -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 0.0000 0.0000 -0.0813 0.9904 -0.0091 0.1108 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 0.0162 0.0000 0.9935 0.1018 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 0.0033 -0.0190 -0.0296 0.1702 0.0000 0.0000 -0.0704 0.0000 0.0000 -0.3110 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 0.0000 0.0000 0.0573 0.0181 0.0064 0.0020 0.0000 0.0000 0.9735 0.0000 0.0000 -0.2205 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0009 0.0150 0.0077 -0.1345 0.0000 0.0001 0.0747 0.0000 0.0000 0.3297 0.0136 52. (0.00012) RY*( 7) B 7 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 0.0490 -0.6044 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 54. (0.00000) RY*( 9) B 7 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.73%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0369 -0.8193 0.0162 0.3582 0.0000 0.0000 -0.3246 0.0000 0.0000 0.3002 -0.0480 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 -0.0328 0.3992 -0.0750 0.9131 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0099 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 -0.0161 0.0000 0.4086 0.9113 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 0.0054 -0.0272 0.1569 0.0119 -0.0687 0.0000 0.0001 -0.2340 0.0000 0.0000 0.2166 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 -0.0001 0.0000 0.0231 0.0073 0.0528 0.0167 0.0000 0.0000 0.6777 0.0000 0.0001 0.7328 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0071 -0.1240 -0.0031 0.0542 0.0000 -0.0004 0.2482 0.0001 -0.0001 -0.2296 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0025 0.7952 0.0001 -0.5480 0.2597 -0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 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( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0325 0.7198 0.0239 0.5304 0.0000 0.0000 0.4223 0.0000 0.0000 0.1310 -0.0480 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 0.0485 -0.5911 -0.0659 0.8023 0.0000 0.0001 0.0040 0.0000 0.0000 -0.0129 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 0.0162 0.0000 -0.5849 0.8095 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0239 -0.1379 0.0176 -0.1016 0.0000 0.0000 0.3046 0.0000 0.0000 0.0945 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 0.0000 0.0000 -0.0342 -0.0108 0.0464 0.0147 0.0000 0.0000 -0.2958 0.0000 0.0000 0.9533 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0062 0.1090 -0.0046 0.0803 0.0000 -0.0002 -0.3229 -0.0001 0.0000 -0.1002 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7952 0.0000 0.4989 0.3447 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0036 -0.8811 0.0016 0.3854 0.0000 0.0000 0.1914 0.0000 0.0000 -0.1770 -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 0.0000 0.0000 0.0004 0.3988 0.0009 0.9118 0.0000 0.0000 -0.0664 0.0000 0.0000 -0.0718 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 0.8798 0.1930 -0.0046 -0.0313 0.0020 0.0137 0.0000 0.0000 -0.2784 0.0000 0.0000 0.2576 -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( 99.67%)p 0.00( 0.11%)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( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.29%)p 0.01( 0.04%)d17.91( 94.68%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7743 0.0023 0.5703 0.0000 0.0000 -0.2489 0.0000 0.0000 -0.0772 -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 0.0000 0.0000 -0.0006 -0.5902 0.0008 0.8013 0.0000 0.0000 0.0289 0.0000 0.0000 -0.0934 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 0.8798 0.1931 0.0041 0.0275 0.0030 0.0203 0.0000 0.0000 0.3623 0.0000 0.0000 0.1123 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 94. (0.00001) RY*( 9) N 11 s( 13.30%)p 0.54( 7.23%)d 5.98( 79.47%) 95. (0.00001) RY*(10) N 11 s( 5.24%)p 0.01( 0.03%)d18.07( 94.73%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0004 0.1068 -0.0039 -0.9558 0.0000 0.0000 0.0576 0.0000 0.0000 0.2542 -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 0.0009 0.9890 0.0001 0.1105 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0217 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 0.8798 0.1930 0.0006 0.0038 -0.0050 -0.0339 0.0000 0.0000 -0.0840 0.0000 0.0000 -0.3699 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.02%) 105. (0.00001) RY*(10) N 12 s( 5.32%)p 0.01( 0.04%)d17.80( 94.64%) 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 -0.0154 -0.0114 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 0.6359 -0.0217 0.4685 -0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0070 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0294 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 -0.0976 -0.0015 0.8728 0.0130 0.0000 0.0000 0.0027 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 0.0176 -0.0077 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7237 0.0246 0.3164 -0.0108 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0160 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 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 0.7071 0.0105 0.5209 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -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 -0.0021 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 0.0878 -0.0030 -0.7850 0.0267 0.0000 0.0000 0.0052 0.0000 0.0000 0.0230 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 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 0.8047 0.0120 -0.3519 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 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 -0.6512 -0.0578 -0.5076 0.0021 0.0000 0.0000 0.0445 0.0000 0.0000 0.0079 -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 0.5929 -0.0146 0.5125 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 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 -0.7472 -0.0559 0.3512 -0.0148 0.0000 0.0000 0.0368 0.0000 0.0000 -0.0263 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 0.6914 -0.0129 -0.3688 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 114. (0.17641) BD*( 2) B 7 - N 11 ( 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 0.0517 -0.0331 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 -0.0040 -0.0023 0.0000 0.0000 115. (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 0.1140 -0.0307 -0.8177 -0.0490 0.0000 0.0000 0.0154 0.0000 0.0000 0.0425 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 -0.1474 -0.0127 0.7697 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 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 -0.6778 -0.0152 -0.4715 -0.0558 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0187 -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 0.6651 0.0017 0.4144 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 117. (0.17641) BD*( 2) B 8 - N 12 ( 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 -0.0545 -0.0282 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 0.0000 0.0046 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 10 ( 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 0.0695 0.0408 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 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 -0.0263 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 119. (0.17641) BD*( 2) B 9 - N 10 ( 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 0.0028 0.0613 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 120. (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 -0.7652 -0.0271 0.3101 0.0511 0.0000 0.0000 0.0291 0.0000 0.0000 -0.0346 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 0.7403 -0.0019 -0.2572 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 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 90.0 217.8 90.0 215.5 2.3 90.0 41.9 4.1 8. BD ( 1) B 7 - N 11 90.0 334.9 90.0 337.3 2.3 90.0 150.9 4.1 9. BD ( 2) B 7 - N 11 90.0 334.9 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 11 90.0 97.8 90.0 95.5 2.3 90.0 281.9 4.1 11. BD ( 1) B 8 - N 12 90.0 214.9 90.0 217.3 2.3 90.0 30.9 4.1 12. BD ( 2) B 8 - N 12 90.0 214.9 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 94.9 90.0 97.3 2.3 90.0 270.9 4.1 14. BD ( 2) B 9 - N 10 90.0 94.9 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 337.8 90.0 335.5 2.3 90.0 161.9 4.1 114. BD*( 2) B 7 - N 11 90.0 334.9 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 214.9 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 10 90.0 94.9 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 / 76. RY*( 1) N 10 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 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 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 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /116. BD*( 1) B 8 - N 12 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 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /117. BD*( 2) B 8 - N 12 37.56 0.33 0.100 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 10 37.56 0.33 0.100 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 2) B 9 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 14. BD ( 2) B 9 - N 10 /114. BD*( 2) B 7 - N 11 37.56 0.33 0.100 14. BD ( 2) B 9 - N 10 /119. BD*( 2) B 9 - N 10 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 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 / 67. RY*( 2) B 9 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 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 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 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 10 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 10 / 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 112(v),116(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 118(v),115(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40393 120(v),113(v),96(v),86(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61481 112(v),116(v),113(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),118(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61481 113(v),120(v),118(g),112(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68869 118(g),109(v),111(g),106(v) 67(v),120(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68872 115(g),111(v),109(g),108(v) 57(v),116(v) 9. BD ( 2) B 7 - N 11 1.82091 -0.27139 117(v),62(v),58(v),35(v) 114(g) 10. BD ( 1) B 8 - N 11 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68872 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27140 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 10 1.98438 -0.68872 112(g),107(v),111(g),110(v) 47(v),113(v) 14. BD ( 2) B 9 - N 10 1.82091 -0.27140 114(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68870 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 120(v),113(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 112(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99943 -14.13097 67(v),47(v),118(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),57(v),113(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),116(g),120(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.76476 24. RY*( 3) H 1 0.00001 2.59764 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69913 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 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87255 32. RY*( 3) H 3 0.00001 2.48985 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69913 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.40644 40. RY*( 3) H 5 0.00001 2.95595 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69913 43. RY*( 2) H 6 0.00039 2.26809 44. RY*( 3) H 6 0.00035 2.51062 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57570 49. RY*( 4) B 7 0.00072 0.92293 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.78016 52. RY*( 7) B 7 0.00012 0.81074 53. RY*( 8) B 7 0.00000 1.14388 54. RY*( 9) B 7 0.00000 2.16863 55. RY*( 10) B 7 0.00001 1.88933 56. RY*( 1) B 8 0.00332 0.91846 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92291 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78017 62. RY*( 7) B 8 0.00012 0.81070 63. RY*( 8) B 8 0.00000 2.16681 64. RY*( 9) B 8 0.00000 1.14391 65. RY*( 10) B 8 0.00001 1.89112 66. RY*( 1) B 9 0.00332 0.91848 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92294 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78015 72. RY*( 7) B 9 0.00012 0.81071 73. RY*( 8) B 9 0.00000 2.16664 74. RY*( 9) B 9 0.00000 1.14391 75. RY*( 10) B 9 0.00001 1.89131 76. RY*( 1) N 10 0.00156 1.47219 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12741 79. RY*( 4) N 10 0.00009 1.25288 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 3.43962 83. RY*( 8) N 10 0.00000 1.51108 84. RY*( 9) N 10 0.00001 2.49244 85. RY*( 10) N 10 0.00001 2.22161 86. RY*( 1) N 11 0.00156 1.47217 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12749 89. RY*( 4) N 11 0.00009 1.25282 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44273 93. RY*( 8) N 11 0.00000 1.51114 94. RY*( 9) N 11 0.00001 2.48825 95. RY*( 10) N 11 0.00001 2.22259 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12745 99. RY*( 4) N 12 0.00009 1.25290 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.50329 103. RY*( 8) N 12 0.00000 1.51106 104. RY*( 9) N 12 0.00001 2.42944 105. RY*( 10) N 12 0.00001 2.22090 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 8 0.00614 0.50974 109. BD*( 1) H 4 - N 11 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50518 113. BD*( 1) B 7 - N 11 0.01539 0.50521 114. BD*( 2) B 7 - N 11 0.17641 0.06321 117(v),119(v),52(g),48(g) 115. BD*( 1) B 8 - N 11 0.01539 0.50518 116. BD*( 1) B 8 - N 12 0.01539 0.50521 117. BD*( 2) B 8 - N 12 0.17641 0.06321 114(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01539 0.50522 119. BD*( 2) B 9 - N 10 0.17641 0.06322 114(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50518 ------------------------------- Total Lewis 41.27975 ( 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 --- -4.0457 -0.0006 0.0004 0.0008 7.3733 9.4017 Low frequencies --- 289.5783 289.7121 404.3407 Diagonal vibrational polarizability: 7.3606917 7.3608982 14.1148333 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 -- 289.5782 289.7121 404.3407 Red. masses -- 2.9243 2.9242 1.9250 Frc consts -- 0.1445 0.1446 0.1854 IR Inten -- 0.0000 0.0000 23.5221 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.70 0.00 0.00 -0.04 0.00 0.00 0.53 2 1 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.16 3 1 0.00 0.00 -0.31 0.00 0.00 0.62 0.00 0.00 0.53 4 1 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 0.16 5 1 0.00 0.00 -0.38 0.00 0.00 -0.58 0.00 0.00 0.53 6 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.16 7 5 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 0.10 8 5 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.10 9 5 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.10 10 7 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 -0.13 12 7 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0533 525.1166 710.4290 Red. masses -- 6.4515 6.4515 1.1572 Frc consts -- 1.0479 1.0481 0.3441 IR Inten -- 0.6347 0.6346 0.0002 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 0.07 2 1 -0.11 -0.24 0.00 0.14 -0.27 0.00 0.00 0.00 0.80 3 1 0.21 0.16 0.00 -0.27 0.22 0.00 0.00 0.00 0.07 4 1 -0.27 -0.23 0.00 0.15 -0.11 0.00 0.00 0.00 -0.40 5 1 0.17 0.24 0.00 -0.19 0.26 0.00 0.00 0.00 -0.13 6 1 -0.19 -0.10 0.00 0.28 -0.19 0.00 0.00 0.00 -0.40 7 5 -0.13 0.21 0.00 0.05 0.29 0.00 0.00 0.00 0.05 8 5 0.07 -0.16 0.00 -0.33 0.09 0.00 0.00 0.00 -0.03 9 5 0.30 0.20 0.00 0.03 -0.14 0.00 0.00 0.00 -0.03 10 7 -0.05 0.21 0.00 0.34 -0.08 0.00 0.00 0.00 0.04 11 7 -0.31 -0.19 0.00 -0.06 0.18 0.00 0.00 0.00 0.04 12 7 0.16 -0.21 0.00 -0.08 -0.30 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 710.4808 732.5215 864.4548 Red. masses -- 1.1572 1.2623 7.4066 Frc consts -- 0.3442 0.3991 3.2610 IR Inten -- 0.0000 59.8366 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.12 0.00 0.00 0.08 -0.02 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.56 0.05 -0.41 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.02 -0.01 0.00 4 1 0.00 0.00 -0.69 0.00 0.00 0.56 0.33 0.24 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.02 0.00 6 1 0.00 0.00 0.69 0.00 0.00 0.57 -0.38 0.16 0.00 7 5 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 -0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.06 0.00 0.00 0.02 -0.37 0.16 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.33 0.24 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.40 0.00 10 11 12 A A A Frequencies -- 927.5071 927.5254 936.9047 Red. masses -- 1.4801 1.4801 1.4555 Frc consts -- 0.7502 0.7502 0.7528 IR Inten -- 0.0000 0.0003 236.2211 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.59 0.00 0.00 -0.51 0.00 0.00 0.49 2 1 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 0.73 0.00 0.00 -0.26 0.00 0.00 0.49 4 1 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.28 5 1 0.00 0.00 -0.15 0.00 0.00 0.76 0.00 0.00 0.49 6 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.28 7 5 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.10 9 5 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 12 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.5307 944.5538 944.9463 Red. masses -- 1.6460 1.6463 5.7215 Frc consts -- 0.8652 0.8654 3.0101 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.19 0.00 0.32 -0.54 0.00 -0.35 -0.24 0.00 2 1 0.18 -0.06 0.00 0.26 0.08 0.00 0.00 -0.01 0.00 3 1 0.28 0.65 0.00 -0.14 0.02 0.00 0.39 -0.17 0.00 4 1 -0.16 0.07 0.00 0.14 -0.26 0.00 0.01 0.01 0.00 5 1 0.39 -0.07 0.00 0.58 0.14 0.00 -0.06 0.41 0.00 6 1 0.12 0.30 0.00 -0.09 0.02 0.00 -0.01 0.00 0.00 7 5 0.07 -0.10 0.00 0.08 0.08 0.00 -0.05 0.39 0.00 8 5 0.04 0.10 0.00 -0.12 0.05 0.00 0.37 -0.16 0.00 9 5 -0.12 -0.03 0.00 0.01 -0.12 0.00 -0.32 -0.23 0.00 10 7 0.02 0.05 0.00 -0.08 0.03 0.00 0.01 0.00 0.00 11 7 -0.08 -0.03 0.00 -0.01 -0.06 0.00 -0.01 0.00 0.00 12 7 0.03 -0.07 0.00 0.03 0.05 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 1051.8778 1080.6851 1080.7086 Red. masses -- 1.0306 1.2599 1.2598 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.2004 0.1995 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.40 0.00 0.23 -0.36 0.00 -0.21 0.21 0.00 2 1 0.30 0.03 0.00 0.05 -0.03 0.00 0.61 0.07 0.00 3 1 -0.20 -0.45 0.00 -0.17 -0.44 0.00 -0.13 -0.19 0.00 4 1 -0.18 0.24 0.00 -0.32 0.40 0.00 0.18 -0.30 0.00 5 1 0.49 0.05 0.00 -0.03 -0.06 0.00 -0.51 -0.05 0.00 6 1 -0.12 -0.28 0.00 0.24 0.50 0.00 0.08 0.26 0.00 7 5 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 8 5 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 0.00 9 5 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.04 -0.01 0.00 10 7 -0.01 -0.02 0.00 0.05 0.07 0.00 -0.01 0.05 0.00 11 7 -0.01 0.02 0.00 -0.06 0.05 0.00 0.01 -0.06 0.00 12 7 0.02 0.00 0.00 0.01 -0.03 0.00 0.09 0.01 0.00 19 20 21 A A A Frequencies -- 1245.3118 1314.1174 1400.1497 Red. masses -- 4.3226 1.4704 1.9483 Frc consts -- 3.9496 1.4961 2.2504 IR Inten -- 0.0000 0.0000 10.9762 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.15 0.20 0.00 -0.02 -0.14 0.00 2 1 -0.38 -0.04 0.00 -0.51 -0.06 0.00 -0.44 -0.11 0.00 3 1 -0.11 -0.26 0.00 -0.10 -0.22 0.00 -0.21 -0.39 0.00 4 1 0.23 -0.31 0.00 0.30 -0.41 0.00 0.01 -0.16 0.00 5 1 0.28 0.03 0.00 0.24 0.03 0.00 -0.33 -0.11 0.00 6 1 0.15 0.35 0.00 0.20 0.47 0.00 -0.26 -0.52 0.00 7 5 -0.29 -0.03 0.00 0.01 0.00 0.00 0.15 -0.03 0.00 8 5 0.12 0.26 0.00 -0.01 -0.01 0.00 0.06 0.19 0.00 9 5 0.17 -0.23 0.00 -0.01 0.01 0.00 -0.09 -0.01 0.00 10 7 0.06 0.13 0.00 -0.04 -0.10 0.00 0.01 0.07 0.00 11 7 0.09 -0.12 0.00 -0.06 0.09 0.00 -0.07 -0.03 0.00 12 7 -0.15 -0.02 0.00 0.11 0.01 0.00 0.06 -0.05 0.00 22 23 24 A A A Frequencies -- 1400.1958 1492.2509 1492.2568 Red. masses -- 1.9481 4.2288 4.2298 Frc consts -- 2.2503 5.5482 5.5496 IR Inten -- 10.9243 493.9184 493.9771 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.35 0.00 0.15 0.13 0.00 0.16 -0.19 0.00 2 1 0.42 -0.02 0.00 0.55 0.02 0.00 -0.26 -0.11 0.00 3 1 0.03 -0.17 0.00 0.02 -0.23 0.00 -0.21 -0.06 0.00 4 1 0.37 -0.47 0.00 -0.05 -0.09 0.00 -0.36 0.48 0.00 5 1 0.32 -0.04 0.00 -0.23 0.06 0.00 0.09 0.19 0.00 6 1 0.01 -0.20 0.00 0.16 0.48 0.00 0.21 0.28 0.00 7 5 -0.13 -0.07 0.00 0.23 0.10 0.00 -0.13 0.14 0.00 8 5 0.09 0.03 0.00 0.18 0.16 0.00 -0.07 0.19 0.00 9 5 -0.10 0.17 0.00 0.15 0.09 0.00 -0.15 0.22 0.00 10 7 0.08 -0.01 0.00 -0.14 -0.19 0.00 0.01 -0.18 0.00 11 7 -0.03 0.07 0.00 -0.09 -0.04 0.00 0.16 -0.23 0.00 12 7 -0.04 -0.07 0.00 -0.25 -0.07 0.00 0.13 -0.07 0.00 25 26 27 A A A Frequencies -- 2641.1334 2641.1793 2651.0700 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5155 4.5157 4.5588 IR Inten -- 283.5553 283.5556 0.0029 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 0.38 0.00 0.40 0.29 0.00 -0.46 -0.34 0.00 2 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.69 -0.30 0.00 -0.28 0.12 0.00 0.52 -0.23 0.00 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.01 -0.11 0.00 -0.09 0.80 0.00 -0.06 0.57 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.00 0.01 0.00 0.01 -0.08 0.00 0.01 -0.06 0.00 8 5 -0.07 0.03 0.00 0.03 -0.01 0.00 -0.05 0.02 0.00 9 5 -0.05 -0.04 0.00 -0.04 -0.03 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 -- 3641.4213 3643.2227 3643.2771 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4126 8.4156 8.4159 IR Inten -- 0.0160 39.7112 39.7030 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 -0.06 0.56 0.00 0.01 -0.10 0.00 -0.09 0.81 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.47 -0.34 0.00 0.53 0.39 0.00 0.38 0.28 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.54 -0.24 0.00 0.68 -0.30 0.00 -0.29 0.13 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 -0.04 0.02 0.00 -0.05 0.02 0.00 0.02 -0.01 0.00 11 7 0.03 0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 12 7 0.00 -0.04 0.00 0.00 0.01 0.00 0.01 -0.06 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 -- 342.55727 342.56121 685.11847 X 0.99984 0.01766 0.00000 Y -0.01766 0.99984 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 245811.7 (Joules/Mol) 58.75041 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.64 416.83 581.76 755.43 755.52 (Kelvin) 1022.15 1022.22 1053.93 1243.76 1334.47 1334.50 1348.00 1358.97 1359.00 1359.57 1513.42 1554.86 1554.90 1791.72 1890.72 2014.50 2014.57 2147.01 2147.02 3800.00 3800.06 3814.29 5239.19 5241.78 5241.86 Zero-point correction= 0.093625 (Hartree/Particle) Thermal correction to Energy= 0.098835 Thermal correction to Enthalpy= 0.099779 Thermal correction to Gibbs Free Energy= 0.065499 Sum of electronic and zero-point Energies= -242.590975 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.619101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 72.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.242 14.481 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.745754D-30 -30.127404 -69.370912 Total V=0 0.864762D+13 12.936897 29.788306 Vib (Bot) 0.256019D-42 -42.591728 -98.071078 Vib (Bot) 1 0.660538D+00 -0.180103 -0.414701 Vib (Bot) 2 0.660184D+00 -0.180335 -0.415236 Vib (Bot) 3 0.439402D+00 -0.357138 -0.822340 Vib (Bot) 4 0.305997D+00 -0.514283 -1.184180 Vib (Bot) 5 0.305942D+00 -0.514361 -1.184359 Vib (V=0) 0.296875D+01 0.472573 1.088140 Vib (V=0) 1 0.132844D+01 0.123341 0.284004 Vib (V=0) 2 0.132816D+01 0.123249 0.283792 Vib (V=0) 3 0.116564D+01 0.066564 0.153269 Vib (V=0) 4 0.108620D+01 0.035911 0.082688 Vib (V=0) 5 0.108617D+01 0.035900 0.082662 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000069591 -0.000049420 0.000000096 2 1 -0.000001968 0.000033654 -0.000001882 3 1 0.000076051 -0.000035574 -0.000000581 4 1 -0.000028539 -0.000017793 -0.000000770 5 1 -0.000008027 0.000083234 0.000000471 6 1 0.000031029 -0.000016691 0.000000584 7 5 0.000013879 -0.000201918 0.000000030 8 5 -0.000176346 0.000095251 -0.000002187 9 5 0.000165476 0.000111961 -0.000001282 10 7 -0.000005275 0.000025769 -0.000002499 11 7 0.000013917 -0.000005613 0.000002028 12 7 -0.000010607 -0.000022860 0.000005992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201918 RMS 0.000064009 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 --- 0.00862 0.00862 0.01375 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04723 0.04724 0.05460 Eigenvalues --- 0.05460 0.08140 0.08141 0.13847 0.16581 Eigenvalues --- 0.16583 0.17010 0.17468 0.22396 0.32882 Eigenvalues --- 0.32883 0.60006 0.60010 0.71561 0.74223 Eigenvalues --- 0.99817 0.99823 1.15130 1.15138 1.15374 Angle between quadratic step and forces= 28.91 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 0.000011 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02522 -0.00007 0.00000 -0.00007 -0.00007 -4.02529 Y1 -2.96611 -0.00005 0.00000 0.00001 0.00001 -2.96610 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50837 0.00000 0.00000 0.00003 0.00003 0.50840 Y2 -4.54332 0.00003 0.00000 0.00010 0.00010 -4.54322 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58135 0.00008 0.00000 0.00005 0.00005 4.58139 Y3 -2.00290 -0.00004 0.00000 -0.00004 -0.00005 -2.00295 Z3 0.00019 0.00000 0.00000 -0.00015 -0.00013 0.00006 X4 3.68045 -0.00003 0.00000 -0.00014 -0.00014 3.68030 Y4 2.71195 -0.00002 0.00000 -0.00004 -0.00004 2.71191 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55612 -0.00001 0.00000 0.00003 0.00004 -0.55608 Y5 4.96900 0.00008 0.00000 0.00007 0.00007 4.96906 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18884 0.00003 0.00000 0.00009 0.00009 -4.18875 Y6 1.83138 -0.00002 0.00000 -0.00009 -0.00009 1.83129 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30493 0.00001 0.00000 0.00002 0.00002 -0.30491 Y7 2.72491 -0.00020 0.00000 -0.00030 -0.00030 2.72461 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.51232 -0.00018 0.00000 -0.00027 -0.00027 2.51205 Y8 -1.09840 0.00010 0.00000 0.00014 0.00014 -1.09826 Z8 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X9 -2.20739 0.00017 0.00000 0.00026 0.00026 -2.20712 Y9 -1.62653 0.00011 0.00000 0.00018 0.00018 -1.62635 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 -2.44050 -0.00001 0.00000 0.00005 0.00005 -2.44046 Y10 1.06695 0.00003 0.00000 0.00002 0.00002 1.06697 Z10 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X11 2.14427 0.00001 0.00000 -0.00004 -0.00004 2.14423 Y11 1.58005 -0.00001 0.00000 -0.00004 -0.00004 1.58001 Z11 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X12 0.29624 -0.00001 0.00000 -0.00001 -0.00001 0.29622 Y12 -2.64699 -0.00002 0.00000 0.00001 0.00001 -2.64698 Z12 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.073731D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JKO116|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||borazine frequency analysis jko||0,1|H,-2.130 054,-1.569597,0.000021|H,0.26902,-2.404219,0.000022|H,2.424345,-1.0598 9,0.000102|H,1.947608,1.435103,0.000021|H,-0.294284,2.629479,-0.000047 |H,-2.216641,0.969125,0.000019|B,-0.16136,1.441959,-0.000015|B,1.32946 2,-0.581246,0.000024|B,-1.168099,-0.86072,0.000004|N,-1.291459,0.56460 5,0.000026|N,1.134697,0.836128,-0.000012|N,0.156761,-1.400728,-0.00004 4||Version=EM64W-G09RevD.01|State=1-A|HF=-242.6845996|RMSD=8.108e-009| RMSF=6.401e-005|ZeroPoint=0.0936247|Thermal=0.0988349|Dipole=-0.000014 7,-0.0000071,0.0000484|DipoleDeriv=-0.2816303,-0.1112281,-0.0000002,-0 .1112408,-0.2126593,0.0000034,0.000003,-0.0000011,-0.1248894,0.1813498 ,0.0060321,-0.0000011,0.0060561,0.1279271,0.0000061,-0.0000059,0.00002 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:18:37 2018.