Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5872. 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 24-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\gp316\Inorganic Computational Lab\GP_BORAZINE_OPT_FREQ .chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=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 Optimisation Frequency ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.05934 1.40823 0. B -1.28601 0.67192 -0.00002 N -1.18989 -0.7555 0.00001 B 0.06111 -1.44967 0. N 1.24924 -0.65273 -0.00001 B 1.22491 0.77776 0.00001 H -0.10189 2.41708 0. H -2.34508 1.22531 -0.00001 H -2.04231 -1.29679 0.00002 H 0.11138 -2.64355 0.00002 H 2.1442 -1.12031 -0.00002 H 2.23369 1.41825 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 7 0 -0.059343 1.408226 0.000000 2 5 0 -1.286013 0.671918 -0.000015 3 7 0 -1.189894 -0.755503 0.000010 4 5 0 0.061105 -1.449672 -0.000002 5 7 0 1.249237 -0.652725 -0.000012 6 5 0 1.224908 0.777759 0.000012 7 1 0 -0.101885 2.417083 -0.000001 8 1 0 -2.345083 1.225309 -0.000007 9 1 0 -2.042307 -1.296788 0.000018 10 1 0 0.111380 -2.643550 0.000015 11 1 0 2.144200 -1.120310 -0.000015 12 1 0 2.233689 1.418248 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.430688 0.000000 3 N 2.441284 1.430654 0.000000 4 B 2.860435 2.513140 1.430688 0.000000 5 N 2.441291 2.860450 2.441295 1.430658 0.000000 6 B 1.430660 2.513151 2.860448 2.513143 1.430691 7 H 1.009754 2.108971 3.353963 3.870189 3.353990 8 H 2.293047 1.194936 2.293050 3.597953 4.055385 9 H 3.353990 2.108977 1.009751 2.108961 3.353965 10 H 4.055371 3.597921 2.293041 1.194936 2.293055 11 H 3.353967 3.870199 3.353993 2.108972 1.009750 12 H 2.293054 3.597959 4.055381 3.597928 2.293049 6 7 8 9 10 6 B 0.000000 7 H 2.108972 0.000000 8 H 3.597935 2.540130 0.000000 9 H 3.870199 4.190236 2.540206 0.000000 10 H 3.597958 5.065125 4.582825 2.540105 0.000000 11 H 2.108972 4.190232 5.065135 4.190225 2.540200 12 H 1.194933 2.540192 4.582835 5.065132 4.582837 11 12 11 H 0.000000 12 H 2.540135 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 7 0 0.000859 -1.409475 0.000000 2 5 0 1.257025 -0.724701 -0.000015 3 7 0 1.220218 0.705479 0.000010 4 5 0 -0.000900 1.450959 -0.000002 5 7 0 -1.221077 0.703999 -0.000012 6 5 0 -1.256126 -0.726263 0.000012 7 1 0 0.001502 -2.419229 -0.000001 8 1 0 2.292220 -1.321561 -0.000007 9 1 0 2.094357 1.210928 0.000018 10 1 0 -0.001592 2.645895 0.000015 11 1 0 -2.095867 1.208317 -0.000015 12 1 0 -2.290614 -1.324342 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684276 5.2683896 2.6342043 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 197.7427630016 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684598184 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 3.43D+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 4.89D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.22D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.98D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.92D-05. 21 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.37D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 5.18D-14 4.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 204 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 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 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 -- 0.02421 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16902 0.19642 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28700 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42106 0.45497 0.45497 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63675 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76394 0.79018 0.79020 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88500 0.88910 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31034 1.42168 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93278 1.98909 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56573 3.62912 3.62913 Alpha virt. eigenvalues -- 4.02029 4.16618 4.16619 4.31305 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 N 1S 0.92103 0.05766 0.36553 -0.00008 -0.00017 2 2S 0.03230 0.00203 0.01290 0.00097 -0.00015 3 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00021 4 2PY -0.00043 -0.00003 -0.00015 0.00038 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00415 0.00025 0.00152 -0.00853 0.00120 7 3PX 0.00000 0.00003 0.00000 0.00018 0.00252 8 3PY 0.00008 0.00000 -0.00013 -0.00493 -0.00019 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00802 -0.00050 -0.00321 0.00041 -0.00017 11 4YY -0.00776 -0.00049 -0.00316 0.00005 -0.00029 12 4ZZ -0.00786 -0.00049 -0.00308 0.00066 -0.00001 13 4XY 0.00000 0.00003 0.00000 -0.00002 -0.00027 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 B 1S 0.00000 0.00000 0.00001 0.54001 -0.34470 17 2S 0.00011 -0.00009 0.00020 0.03088 -0.01963 18 2PX -0.00033 -0.00002 -0.00018 -0.00134 0.00058 19 2PY -0.00027 -0.00028 0.00023 0.00078 -0.00022 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00037 0.00037 -0.00049 -0.00420 0.00401 22 3PX 0.00023 -0.00001 0.00002 -0.00497 -0.00028 23 3PY 0.00021 0.00023 -0.00011 0.00292 0.00116 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00021 0.00003 0.00007 -0.00424 0.00348 26 4YY -0.00002 -0.00020 0.00023 -0.00450 0.00272 27 4ZZ -0.00004 0.00004 -0.00006 -0.00553 0.00356 28 4XY 0.00015 0.00001 0.00006 -0.00022 0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.23285 -0.67172 0.69269 -0.00006 0.00028 32 2S -0.00814 -0.02353 0.02436 0.00098 0.00009 33 2PX -0.00010 -0.00027 0.00026 -0.00032 0.00014 34 2PY -0.00006 -0.00016 0.00015 -0.00018 0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00109 -0.00306 0.00301 -0.00862 -0.00069 37 3PX 0.00005 0.00010 0.00007 0.00423 -0.00112 38 3PY 0.00006 0.00004 0.00004 0.00240 -0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00198 0.00568 -0.00595 0.00018 0.00037 41 4YY 0.00198 0.00580 -0.00601 0.00034 0.00031 42 4ZZ 0.00200 0.00574 -0.00588 0.00066 -0.00009 43 4XY -0.00006 -0.00010 0.00008 -0.00017 0.00015 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 B 1S 0.00000 0.00000 0.00001 0.55677 -0.52313 47 2S -0.00007 0.00001 0.00024 0.03183 -0.02979 48 2PX 0.00002 -0.00048 0.00003 0.00001 0.00009 49 2PY 0.00010 -0.00002 -0.00032 -0.00157 0.00092 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00034 -0.00002 -0.00064 -0.00440 0.00616 52 3PX -0.00001 0.00036 -0.00002 0.00006 0.00074 53 3PY -0.00013 0.00000 0.00011 -0.00570 -0.00147 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00011 0.00001 0.00029 -0.00475 0.00448 56 4YY -0.00003 0.00000 0.00008 -0.00430 0.00496 57 4ZZ 0.00003 0.00000 -0.00007 -0.00571 0.00541 58 4XY -0.00001 0.00023 -0.00001 0.00002 0.00035 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 5 N 1S -0.28759 0.72849 0.60977 -0.00008 -0.00010 62 2S -0.01006 0.02554 0.02146 0.00097 -0.00011 63 2PX 0.00012 -0.00029 -0.00023 0.00032 -0.00010 64 2PY -0.00007 0.00017 0.00013 -0.00020 -0.00023 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00134 0.00330 0.00263 -0.00850 0.00094 67 3PX -0.00006 0.00008 -0.00008 -0.00421 0.00144 68 3PY 0.00006 -0.00003 0.00004 0.00259 0.00254 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00244 -0.00617 -0.00525 0.00012 -0.00041 71 4YY 0.00245 -0.00630 -0.00530 0.00033 0.00011 72 4ZZ 0.00247 -0.00622 -0.00517 0.00066 -0.00002 73 4XY 0.00006 -0.00010 -0.00006 0.00017 -0.00012 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 6 B 1S 0.00000 0.00000 0.00001 0.61989 0.77011 77 2S 0.00010 0.00012 0.00019 0.03542 0.04384 78 2PX 0.00033 0.00003 0.00018 0.00145 0.00108 79 2PY -0.00029 0.00028 0.00020 0.00084 0.00064 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00034 -0.00045 -0.00044 -0.00516 -0.00939 82 3PX -0.00023 -0.00003 -0.00001 0.00475 -0.00287 83 3PY 0.00023 -0.00022 -0.00008 0.00273 -0.00152 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00021 -0.00001 0.00007 -0.00501 -0.00719 86 4YY -0.00003 0.00022 0.00021 -0.00519 -0.00685 87 4ZZ -0.00004 -0.00005 -0.00005 -0.00636 -0.00796 88 4XY -0.00015 -0.00001 -0.00006 0.00019 -0.00046 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 7 H 1S 0.00020 0.00001 0.00010 -0.00022 0.00003 92 2S -0.00038 -0.00003 -0.00025 0.00026 0.00026 93 3PX 0.00000 0.00001 0.00000 -0.00003 -0.00044 94 3PY -0.00010 0.00000 -0.00001 0.00025 0.00013 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00001 0.00000 0.00001 -0.00058 0.00026 97 2S 0.00002 0.00000 0.00006 0.00411 -0.00010 98 3PX 0.00001 -0.00001 0.00001 0.00002 0.00001 99 3PY 0.00000 0.00001 -0.00001 -0.00001 -0.00010 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00004 -0.00014 0.00017 -0.00023 -0.00001 102 2S 0.00006 0.00025 -0.00037 0.00023 -0.00047 103 3PX -0.00003 -0.00007 0.00005 -0.00020 0.00025 104 3PY -0.00001 -0.00004 0.00003 -0.00011 0.00006 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00001 -0.00060 0.00039 107 2S 0.00001 0.00000 0.00006 0.00410 -0.00002 108 3PX 0.00000 0.00001 0.00000 -0.00001 -0.00007 109 3PY -0.00001 0.00000 0.00002 0.00002 0.00010 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00006 0.00016 0.00015 -0.00022 0.00002 112 2S 0.00009 -0.00029 -0.00034 0.00027 0.00016 113 3PX 0.00004 -0.00007 -0.00004 0.00021 -0.00019 114 3PY -0.00002 0.00004 0.00002 -0.00015 -0.00048 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00001 0.00001 0.00001 -0.00064 -0.00055 117 2S 0.00002 0.00001 0.00006 0.00408 -0.00059 118 3PX -0.00001 -0.00001 -0.00001 -0.00001 0.00015 119 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00007 120 3PZ 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 -0.55131 1 1 N 1S -0.00023 -0.11422 0.09789 0.14031 0.01436 2 2S -0.00010 0.23217 -0.20081 -0.28784 -0.02937 3 2PX 0.00016 -0.00001 0.01510 -0.01056 -0.00017 4 2PY 0.00011 0.01632 0.01976 0.02831 0.26457 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 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0.86379 6 3S 0.79858 7 3PX 0.33530 8 3PY 0.35000 9 3PZ 0.68627 10 4XX -0.00295 11 4YY -0.00371 12 4ZZ -0.01870 13 4XY 0.00303 14 4XZ 0.00113 15 4YZ 0.00056 16 2 B 1S 1.99177 17 2S 0.54679 18 2PX 0.63449 19 2PY 0.61129 20 2PZ 0.25163 21 3S 0.24549 22 3PX 0.09921 23 3PY 0.05921 24 3PZ 0.16727 25 4XX 0.02596 26 4YY 0.02927 27 4ZZ -0.02133 28 4XY 0.02978 29 4XZ 0.00819 30 4YZ 0.01362 31 3 N 1S 1.99164 32 2S 0.77182 33 2PX 0.82697 34 2PY 0.86722 35 2PZ 0.86380 36 3S 0.79862 37 3PX 0.34633 38 3PY 0.33899 39 3PZ 0.68627 40 4XX -0.00543 41 4YY -0.00505 42 4ZZ -0.01870 43 4XY 0.00684 44 4XZ 0.00070 45 4YZ 0.00099 46 4 B 1S 1.99177 47 2S 0.54677 48 2PX 0.59972 49 2PY 0.64605 50 2PZ 0.25162 51 3S 0.24555 52 3PX 0.03933 53 3PY 0.11913 54 3PZ 0.16733 55 4XX 0.02928 56 4YY 0.02268 57 4ZZ -0.02133 58 4XY 0.03307 59 4XZ 0.01631 60 4YZ 0.00549 61 5 N 1S 1.99164 62 2S 0.77182 63 2PX 0.82688 64 2PY 0.86731 65 2PZ 0.86380 66 3S 0.79862 67 3PX 0.34633 68 3PY 0.33900 69 3PZ 0.68627 70 4XX -0.00543 71 4YY -0.00504 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 6 B 1S 1.99177 77 2S 0.54679 78 2PX 0.63445 79 2PY 0.61132 80 2PZ 0.25163 81 3S 0.24549 82 3PX 0.09912 83 3PY 0.05930 84 3PZ 0.16727 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02977 89 4XZ 0.00820 90 4YZ 0.01360 91 7 H 1S 0.52086 92 2S 0.20148 93 3PX 0.00600 94 3PY 0.01428 95 3PZ 0.00700 96 8 H 1S 0.52875 97 2S 0.55190 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 9 H 1S 0.52086 102 2S 0.20148 103 3PX 0.01221 104 3PY 0.00807 105 3PZ 0.00700 106 10 H 1S 0.52875 107 2S 0.55188 108 3PX 0.00042 109 3PY 0.00513 110 3PZ 0.00052 111 11 H 1S 0.52086 112 2S 0.20148 113 3PX 0.01222 114 3PY 0.00806 115 3PZ 0.00700 116 12 H 1S 0.52875 117 2S 0.55190 118 3PX 0.00395 119 3PY 0.00160 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.334986 0.460175 -0.026653 -0.017039 -0.026652 0.460197 2 B 0.460175 3.477662 0.460174 -0.009010 -0.017030 -0.009018 3 N -0.026653 0.460174 6.335039 0.460177 -0.026666 -0.017030 4 B -0.017039 -0.009010 0.460177 3.477757 0.460199 -0.009010 5 N -0.026652 -0.017030 -0.026666 0.460199 6.335046 0.460149 6 B 0.460197 -0.009018 -0.017030 -0.009010 0.460149 3.477661 7 H 0.356181 -0.030045 0.002242 0.000832 0.002242 -0.030046 8 H -0.037325 0.383120 -0.037323 0.002906 -0.000062 0.002907 9 H 0.002242 -0.030040 0.356187 -0.030045 0.002242 0.000831 10 H -0.000062 0.002906 -0.037327 0.383130 -0.037323 0.002906 11 H 0.002242 0.000831 0.002243 -0.030046 0.356187 -0.030039 12 H -0.037322 0.002907 -0.000062 0.002907 -0.037326 0.383120 7 8 9 10 11 12 1 N 0.356181 -0.037325 0.002242 -0.000062 0.002242 -0.037322 2 B -0.030045 0.383120 -0.030040 0.002906 0.000831 0.002907 3 N 0.002242 -0.037323 0.356187 -0.037327 0.002243 -0.000062 4 B 0.000832 0.002906 -0.030045 0.383130 -0.030046 0.002907 5 N 0.002242 -0.000062 0.002242 -0.037323 0.356187 -0.037326 6 B -0.030046 0.002907 0.000831 0.002906 -0.030039 0.383120 7 H 0.455305 -0.003444 -0.000107 0.000008 -0.000107 -0.003445 8 H -0.003444 0.779577 -0.003445 -0.000098 0.000008 -0.000098 9 H -0.000107 -0.003445 0.455296 -0.003445 -0.000107 0.000008 10 H 0.000008 -0.000098 -0.003445 0.779554 -0.003445 -0.000098 11 H -0.000107 0.000008 -0.000107 -0.003445 0.455297 -0.003444 12 H -0.003445 -0.000098 0.000008 -0.000098 -0.003444 0.779575 Mulliken charges: 1 1 N -0.470972 2 B 0.307367 3 N -0.471002 4 B 0.307243 5 N -0.471006 6 B 0.307371 7 H 0.250385 8 H -0.086724 9 H 0.250383 10 H -0.086706 11 H 0.250383 12 H -0.086722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.220587 2 B 0.220644 3 N -0.220618 4 B 0.220537 5 N -0.220624 6 B 0.220648 APT charges: 1 1 N -0.820480 2 B 0.837916 3 N -0.820412 4 B 0.838012 5 N -0.820419 6 B 0.837918 7 H 0.188909 8 H -0.206402 9 H 0.188854 10 H -0.206349 11 H 0.188854 12 H -0.206401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.631570 2 B 0.631514 3 N -0.631558 4 B 0.631663 5 N -0.631565 6 B 0.631517 Electronic spatial extent (au): = 476.2634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2430 YY= -33.2434 ZZ= -36.8218 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1931 YY= 1.1926 ZZ= -2.3857 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0272 YYY= -14.3918 ZZZ= 0.0000 XYY= 0.0269 XXY= 14.3917 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0004 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8709 ZZZZ= -36.6060 XXXY= 0.0001 XXXZ= 0.0009 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2906 XXZZ= -61.7555 YYZZ= -61.7563 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.977427630016D+02 E-N=-9.594877354960D+02 KE= 2.403795239855D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315468 21.954828 2 O -14.315466 21.954831 3 O -14.315464 21.954768 4 O -6.746802 10.796644 5 O -6.746794 10.794932 6 O -6.746794 10.794927 7 O -0.888512 1.824975 8 O -0.835120 1.979204 9 O -0.835120 1.979202 10 O -0.551314 1.276470 11 O -0.524547 1.473063 12 O -0.524545 1.473062 13 O -0.433999 1.481259 14 O -0.433998 1.481271 15 O -0.431975 1.596570 16 O -0.386488 0.902871 17 O -0.361301 1.143097 18 O -0.319949 1.188447 19 O -0.319947 1.188441 20 O -0.275905 1.475430 21 O -0.275902 1.475468 22 V 0.024214 1.052931 23 V 0.024217 1.052952 24 V 0.089522 1.040000 25 V 0.118238 1.085604 26 V 0.118240 1.085640 27 V 0.124962 1.392504 28 V 0.169021 1.091925 29 V 0.196420 1.111774 30 V 0.196432 1.111780 31 V 0.242521 0.752738 32 V 0.271818 1.069789 33 V 0.271825 1.069768 34 V 0.287003 1.027158 35 V 0.345600 1.607685 36 V 0.345627 1.607944 37 V 0.421064 1.588718 38 V 0.454971 1.253646 39 V 0.454973 1.253644 40 V 0.479089 1.517059 41 V 0.479132 1.516997 42 V 0.500837 1.391333 43 V 0.553018 2.133068 44 V 0.553041 2.133014 45 V 0.636754 3.007656 46 V 0.670098 2.913798 47 V 0.763873 2.073418 48 V 0.763937 2.073293 49 V 0.790181 2.857775 50 V 0.790197 2.857739 51 V 0.838015 2.552364 52 V 0.838017 2.552383 53 V 0.874250 1.928516 54 V 0.880272 2.876415 55 V 0.885001 2.845115 56 V 0.889105 2.602060 57 V 0.889108 2.602035 58 V 1.020898 2.261555 59 V 1.072196 2.407026 60 V 1.072199 2.407045 61 V 1.093471 2.039153 62 V 1.110839 2.632433 63 V 1.129032 2.032559 64 V 1.209572 2.101112 65 V 1.209576 2.101115 66 V 1.247108 2.313065 67 V 1.247126 2.313118 68 V 1.308547 2.291379 69 V 1.308548 2.291380 70 V 1.310345 2.176793 71 V 1.421679 2.745403 72 V 1.421703 2.745470 73 V 1.498519 2.514565 74 V 1.662682 3.325414 75 V 1.744706 3.159471 76 V 1.744717 3.159559 77 V 1.802626 3.023693 78 V 1.802650 3.023534 79 V 1.847947 2.817964 80 V 1.847948 2.817955 81 V 1.913975 2.886397 82 V 1.932768 3.310361 83 V 1.932780 3.310374 84 V 1.989092 3.270357 85 V 2.148710 3.311192 86 V 2.148712 3.311193 87 V 2.299214 3.603813 88 V 2.325156 3.124082 89 V 2.330678 3.547964 90 V 2.330693 3.547961 91 V 2.347312 3.141236 92 V 2.347314 3.141237 93 V 2.356554 3.796364 94 V 2.376925 3.711593 95 V 2.376926 3.711590 96 V 2.441118 3.419806 97 V 2.472436 3.627343 98 V 2.496157 3.784030 99 V 2.496175 3.783974 100 V 2.598340 3.553877 101 V 2.598346 3.553885 102 V 2.711182 4.140355 103 V 2.711191 4.140396 104 V 2.735241 3.729287 105 V 2.900513 4.501313 106 V 2.900516 4.501328 107 V 2.901297 4.661292 108 V 3.113253 4.563980 109 V 3.148197 4.609155 110 V 3.148199 4.609164 111 V 3.152353 5.005691 112 V 3.442159 5.692237 113 V 3.442170 5.692343 114 V 3.565725 6.696922 115 V 3.629121 7.638125 116 V 3.629126 7.638111 117 V 4.020289 7.867158 118 V 4.166176 9.795183 119 V 4.166187 9.795215 120 V 4.313045 8.870904 Total kinetic energy from orbitals= 2.403795239855D+02 Exact polarizability: 62.447 0.000 62.445 0.000 0.000 27.639 Approx polarizability: 84.829 0.000 84.827 0.000 0.000 40.290 ******************************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 Optimisation Frequency 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 N 1 S Cor( 1S) 1.99943 -14.13064 2 N 1 S Val( 2S) 1.38326 -0.58958 3 N 1 S Ryd( 3S) 0.00034 1.59064 4 N 1 S Ryd( 4S) 0.00002 3.78964 5 N 1 px Val( 2p) 1.60172 -0.28166 6 N 1 px Ryd( 3p) 0.00094 1.15452 7 N 1 py Val( 2p) 1.48619 -0.22333 8 N 1 py Ryd( 3p) 0.00238 1.28109 9 N 1 pz Val( 2p) 1.62704 -0.22313 10 N 1 pz Ryd( 3p) 0.00005 0.82008 11 N 1 dxy Ryd( 3d) 0.00014 2.54159 12 N 1 dxz Ryd( 3d) 0.00004 1.98330 13 N 1 dyz Ryd( 3d) 0.00007 1.94396 14 N 1 dx2y2 Ryd( 3d) 0.00039 2.73150 15 N 1 dz2 Ryd( 3d) 0.00040 2.36135 16 B 2 S Cor( 1S) 1.99917 -6.65184 17 B 2 S Val( 2S) 0.62940 0.07001 18 B 2 S Ryd( 3S) 0.00092 0.77020 19 B 2 S Ryd( 4S) 0.00018 3.14030 20 B 2 px Val( 2p) 0.68997 0.19762 21 B 2 px Ryd( 3p) 0.00365 0.57876 22 B 2 py Val( 2p) 0.54912 0.19360 23 B 2 py Ryd( 3p) 0.00446 0.49231 24 B 2 pz Val( 2p) 0.37016 0.01427 25 B 2 pz Ryd( 3p) 0.00048 0.44326 26 B 2 dxy Ryd( 3d) 0.00150 2.20003 27 B 2 dxz Ryd( 3d) 0.00072 1.52586 28 B 2 dyz Ryd( 3d) 0.00102 1.56182 29 B 2 dx2y2 Ryd( 3d) 0.00177 2.08675 30 B 2 dz2 Ryd( 3d) 0.00050 1.90435 31 N 3 S Cor( 1S) 1.99943 -14.13064 32 N 3 S Val( 2S) 1.38325 -0.58958 33 N 3 S Ryd( 3S) 0.00034 1.59072 34 N 3 S Ryd( 4S) 0.00002 3.78951 35 N 3 px Val( 2p) 1.51513 -0.23794 36 N 3 px Ryd( 3p) 0.00202 1.24931 37 N 3 py Val( 2p) 1.57278 -0.26705 38 N 3 py Ryd( 3p) 0.00130 1.18623 39 N 3 pz Val( 2p) 1.62704 -0.22312 40 N 3 pz Ryd( 3p) 0.00005 0.82006 41 N 3 dxy Ryd( 3d) 0.00033 2.68424 42 N 3 dxz Ryd( 3d) 0.00006 1.95381 43 N 3 dyz Ryd( 3d) 0.00005 1.97346 44 N 3 dx2y2 Ryd( 3d) 0.00021 2.58885 45 N 3 dz2 Ryd( 3d) 0.00040 2.36135 46 B 4 S Cor( 1S) 1.99917 -6.65184 47 B 4 S Val( 2S) 0.62940 0.07001 48 B 4 S Ryd( 3S) 0.00092 0.77011 49 B 4 S Ryd( 4S) 0.00018 3.14035 50 B 4 px Val( 2p) 0.47898 0.19159 51 B 4 px Ryd( 3p) 0.00486 0.44922 52 B 4 py Val( 2p) 0.76011 0.19962 53 B 4 py Ryd( 3p) 0.00325 0.62174 54 B 4 pz Val( 2p) 0.37018 0.01426 55 B 4 pz Ryd( 3p) 0.00048 0.44318 56 B 4 dxy Ryd( 3d) 0.00190 2.02963 57 B 4 dxz Ryd( 3d) 0.00118 1.57972 58 B 4 dyz Ryd( 3d) 0.00057 1.50796 59 B 4 dx2y2 Ryd( 3d) 0.00136 2.25714 60 B 4 dz2 Ryd( 3d) 0.00050 1.90431 61 N 5 S Cor( 1S) 1.99943 -14.13064 62 N 5 S Val( 2S) 1.38325 -0.58958 63 N 5 S Ryd( 3S) 0.00034 1.59071 64 N 5 S Ryd( 4S) 0.00002 3.78951 65 N 5 px Val( 2p) 1.51501 -0.23788 66 N 5 px Ryd( 3p) 0.00202 1.24947 67 N 5 py Val( 2p) 1.57290 -0.26710 68 N 5 py Ryd( 3p) 0.00130 1.18606 69 N 5 pz Val( 2p) 1.62704 -0.22312 70 N 5 pz Ryd( 3p) 0.00005 0.82006 71 N 5 dxy Ryd( 3d) 0.00033 2.68380 72 N 5 dxz Ryd( 3d) 0.00006 1.95379 73 N 5 dyz Ryd( 3d) 0.00005 1.97348 74 N 5 dx2y2 Ryd( 3d) 0.00021 2.58928 75 N 5 dz2 Ryd( 3d) 0.00040 2.36135 76 B 6 S Cor( 1S) 1.99917 -6.65184 77 B 6 S Val( 2S) 0.62940 0.07001 78 B 6 S Ryd( 3S) 0.00092 0.77019 79 B 6 S Ryd( 4S) 0.00018 3.14032 80 B 6 px Val( 2p) 0.68968 0.19762 81 B 6 px Ryd( 3p) 0.00365 0.57858 82 B 6 py Val( 2p) 0.54941 0.19360 83 B 6 py Ryd( 3p) 0.00445 0.49249 84 B 6 pz Val( 2p) 0.37016 0.01426 85 B 6 pz Ryd( 3p) 0.00048 0.44326 86 B 6 dxy Ryd( 3d) 0.00150 2.20050 87 B 6 dxz Ryd( 3d) 0.00072 1.52595 88 B 6 dyz Ryd( 3d) 0.00102 1.56173 89 B 6 dx2y2 Ryd( 3d) 0.00177 2.08628 90 B 6 dz2 Ryd( 3d) 0.00050 1.90434 91 H 7 S Val( 1S) 0.56573 0.16527 92 H 7 S Ryd( 2S) 0.00101 0.62900 93 H 7 px Ryd( 2p) 0.00035 2.51063 94 H 7 py Ryd( 2p) 0.00053 3.09275 95 H 7 pz Ryd( 2p) 0.00039 2.26809 96 H 8 S Val( 1S) 1.07585 0.01000 97 H 8 S Ryd( 2S) 0.00025 0.73747 98 H 8 px Ryd( 2p) 0.00032 2.82259 99 H 8 py Ryd( 2p) 0.00011 2.54014 100 H 8 pz Ryd( 2p) 0.00001 2.22599 101 H 9 S Val( 1S) 0.56573 0.16527 102 H 9 S Ryd( 2S) 0.00101 0.62900 103 H 9 px Ryd( 2p) 0.00049 2.94690 104 H 9 py Ryd( 2p) 0.00040 2.65648 105 H 9 pz Ryd( 2p) 0.00039 2.26809 106 H 10 S Val( 1S) 1.07584 0.01000 107 H 10 S Ryd( 2S) 0.00025 0.73746 108 H 10 px Ryd( 2p) 0.00001 2.39949 109 H 10 py Ryd( 2p) 0.00042 2.96325 110 H 10 pz Ryd( 2p) 0.00001 2.22599 111 H 11 S Val( 1S) 0.56573 0.16527 112 H 11 S Ryd( 2S) 0.00101 0.62900 113 H 11 px Ryd( 2p) 0.00049 2.94754 114 H 11 py Ryd( 2p) 0.00040 2.65584 115 H 11 pz Ryd( 2p) 0.00039 2.26810 116 H 12 S Val( 1S) 1.07585 0.01000 117 H 12 S Ryd( 2S) 0.00025 0.73747 118 H 12 px Ryd( 2p) 0.00032 2.82202 119 H 12 py Ryd( 2p) 0.00011 2.54072 120 H 12 pz Ryd( 2p) 0.00001 2.22599 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.10241 1.99943 6.09820 0.00478 8.10241 B 2 0.74698 1.99917 2.23865 0.01520 4.25302 N 3 -1.10241 1.99943 6.09820 0.00478 8.10241 B 4 0.74694 1.99917 2.23868 0.01520 4.25306 N 5 -1.10241 1.99943 6.09820 0.00478 8.10241 B 6 0.74698 1.99917 2.23864 0.01520 4.25302 H 7 0.43199 0.00000 0.56573 0.00228 0.56801 H 8 -0.07654 0.00000 1.07585 0.00069 1.07654 H 9 0.43199 0.00000 0.56573 0.00228 0.56801 H 10 -0.07654 0.00000 1.07584 0.00069 1.07654 H 11 0.43199 0.00000 0.56573 0.00228 0.56801 H 12 -0.07654 0.00000 1.07585 0.00069 1.07654 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.38)2p( 4.71) B 2 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.38)2p( 4.71) B 4 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 5 [core]2S( 1.38)2p( 4.71) B 6 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 7 1S( 0.57) H 8 1S( 1.08) H 9 1S( 0.57) H 10 1S( 1.08) H 11 1S( 0.57) H 12 1S( 1.08) 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. (1.98438) BD ( 1) N 1 - B 2 ( 76.47%) 0.8745* N 1 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7069 -0.0001 0.3383 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 2 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7257 -0.0212 -0.3937 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 2. (1.98438) BD ( 1) N 1 - B 6 ( 76.47%) 0.8745* N 1 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7073 -0.0001 -0.3374 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7262 -0.0213 0.3928 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 0.0206 3. (1.82091) BD ( 2) N 1 - B 6 ( 88.21%) 0.9392* N 1 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 -0.0005 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 6 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 0.0573 -0.0220 0.0000 0.0000 4. (1.98495) BD ( 1) N 1 - H 7 ( 71.92%) 0.8481* N 1 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0006 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0119 ( 28.08%) 0.5299* H 7 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0295 0.0000 5. (1.98438) BD ( 1) B 2 - N 3 ( 23.53%) 0.4851* B 2 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0229 -0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0448 0.0206 ( 76.47%) 0.8745* N 3 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0614 -0.0137 0.7812 -0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 0.0071 0.0085 6. (1.82090) BD ( 2) B 2 - N 3 ( 11.79%) 0.3433* B 2 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 -0.0096 0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 3 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 -0.0037 -0.0027 0.0000 0.0000 7. (1.98670) BD ( 1) B 2 - H 8 ( 45.97%) 0.6780* B 2 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6843 -0.0233 -0.3945 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 0.0096 0.0000 8. (1.98438) BD ( 1) N 3 - B 4 ( 76.47%) 0.8745* N 3 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6464 0.0138 0.4430 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 ( 23.53%) 0.4851* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7038 0.0572 -0.4317 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0176 -0.0206 9. (1.98495) BD ( 1) N 3 - H 9 ( 71.92%) 0.8481* N 3 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7603 0.0113 0.4396 0.0065 0.0000 0.0000 0.0106 0.0000 0.0000 0.0061 -0.0119 ( 28.08%) 0.5299* H 9 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 -0.0148 0.0000 10. (1.98438) BD ( 1) B 4 - N 5 ( 23.53%) 0.4851* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7033 -0.0572 -0.4325 0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 5 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6459 -0.0138 0.4438 0.0078 0.0000 0.0000 0.0067 0.0000 0.0000 0.0027 -0.0085 11. (1.82092) BD ( 2) B 4 - N 5 ( 11.79%) 0.3433* B 4 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 -0.0477 -0.0387 0.0000 0.0000 ( 88.21%) 0.9392* N 5 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 0.0042 -0.0019 0.0000 0.0000 12. (1.98670) BD ( 1) B 4 - H 10 ( 45.97%) 0.6780* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0005 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0192 0.0000 13. (1.98438) BD ( 1) N 5 - B 6 ( 76.47%) 0.8745* N 5 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0605 0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 23.53%) 0.4851* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0219 0.0360 -0.8254 -0.0453 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0449 0.0206 14. (1.98495) BD ( 1) N 5 - H 11 ( 71.92%) 0.8481* N 5 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7609 0.0113 -0.4386 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 11 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 0.0148 0.0000 15. (1.98670) BD ( 1) B 6 - H 12 ( 45.97%) 0.6780* B 6 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6838 0.0233 -0.3953 0.0135 0.0000 0.0000 0.0205 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 0.0096 0.0000 16. (1.99943) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 2 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. (1.99943) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 5 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. (1.99917) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00156) RY*( 1) N 1 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0007 -0.0039 -0.9617 0.0000 0.0000 0.0003 0.0000 0.0000 0.2607 -0.0002 23. (0.00095) RY*( 2) N 1 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0007 0.0000 0.0000 -0.0978 0.0000 0.0000 0.0001 0.0000 24. (0.00010) RY*( 3) N 1 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1933 0.0000 0.0000 -0.0050 -0.0342 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.3793 -0.2087 25. (0.00009) RY*( 4) N 1 s( 0.00%)p 1.00( 58.00%)d 0.72( 42.00%) 26. (0.00004) RY*( 5) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00003) RY*( 6) N 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 28. (0.00002) RY*( 7) N 1 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 29. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 41.99%)d 1.38( 58.01%) 30. (0.00001) RY*( 9) N 1 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 31. (0.00001) RY*(10) N 1 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 32. (0.00332) RY*( 1) B 2 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7745 0.0201 0.4468 0.0000 0.0000 -0.3826 0.0000 0.0000 0.2216 -0.0479 33. (0.00272) RY*( 2) B 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0409 0.4979 -0.0709 0.8632 0.0000 0.0000 -0.0066 0.0000 0.0001 -0.0117 0.0000 34. (0.00202) RY*( 3) B 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0167 0.0000 0.4907 0.8699 0.0000 0.0000 35. (0.00072) RY*( 4) B 2 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1484 0.0148 -0.0855 0.0000 0.0000 -0.2760 0.0000 0.0000 0.1597 0.0306 36. (0.00042) RY*( 5) B 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0000 0.0288 0.0091 0.0499 0.0158 0.0000 0.0000 0.5002 0.0000 0.0000 0.8638 0.0000 37. (0.00021) RY*( 6) B 2 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0067 -0.1173 -0.0039 0.0676 0.0000 0.0002 0.2926 -0.0001 0.0000 -0.1694 0.0136 38. (0.00012) RY*( 7) B 2 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.7953 0.0000 0.5343 -0.2863 0.0000 0.0000 39. (0.00000) RY*( 8) B 2 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 40. (0.00000) RY*( 9) B 2 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 41. (0.00001) RY*(10) B 2 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 42. (0.00156) RY*( 1) N 3 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0034 0.8325 0.0020 0.4815 0.0000 0.0000 -0.2259 0.0000 0.0000 -0.1301 -0.0002 43. (0.00095) RY*( 2) N 3 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4983 0.0008 0.8615 0.0000 0.0000 0.0489 0.0000 0.0000 -0.0847 0.0000 44. (0.00010) RY*( 3) N 3 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0044 0.0296 0.0025 0.0171 0.0000 0.0000 0.3286 0.0000 0.0000 0.1894 -0.2086 45. (0.00009) RY*( 4) N 3 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 46. (0.00004) RY*( 5) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00003) RY*( 6) N 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 48. (0.00002) RY*( 7) N 3 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 49. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 50. (0.00001) RY*( 9) N 3 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 51. (0.00001) RY*(10) N 3 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 52. (0.00332) RY*( 1) B 4 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0134 0.0300 0.0000 0.0005 -0.0403 -0.8941 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.4422 -0.0480 53. (0.00272) RY*( 2) B 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 -0.0001 0.0006 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0000 0.0000 54. (0.00202) RY*( 3) B 4 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 0.9987 0.0099 0.0000 0.0000 55. (0.00072) RY*( 4) B 4 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 -0.0001 -0.0297 0.1714 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.3188 0.0306 56. (0.00042) RY*( 5) B 4 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0576 0.0183 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 -0.0012 0.0000 57. (0.00021) RY*( 6) B 4 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0000 0.0001 0.0077 -0.1353 0.0000 0.0001 0.0004 0.0000 0.0000 0.3381 0.0136 58. (0.00012) RY*( 7) B 4 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0026 0.7953 0.0000 0.0188 -0.6059 0.0000 0.0000 59. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 60. (0.00000) RY*( 9) B 4 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.73%) 61. (0.00001) RY*(10) B 4 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 62. (0.00156) RY*( 1) N 5 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0034 -0.8332 0.0020 0.4803 0.0000 0.0000 0.2256 0.0000 0.0000 -0.1306 -0.0002 63. (0.00095) RY*( 2) N 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4971 0.0008 0.8622 0.0000 0.0000 -0.0490 0.0000 0.0000 -0.0846 0.0000 64. (0.00010) RY*( 3) N 5 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0044 -0.0296 0.0025 0.0171 0.0000 0.0000 -0.3283 0.0000 0.0000 0.1899 -0.2086 65. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 66. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 67. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 68. (0.00002) RY*( 7) N 5 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 69. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 70. (0.00001) RY*( 9) N 5 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 71. (0.00001) RY*(10) N 5 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 72. (0.00332) RY*( 1) B 6 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7740 0.0202 0.4477 0.0000 0.0000 0.3832 0.0000 0.0000 0.2206 -0.0479 73. (0.00272) RY*( 2) B 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0410 -0.4990 -0.0708 0.8627 0.0000 0.0000 0.0067 0.0000 -0.0001 -0.0117 0.0000 74. (0.00202) RY*( 3) B 6 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0476 -0.0157 0.0000 -0.5079 0.8600 0.0000 0.0000 75. (0.00072) RY*( 4) B 6 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0257 -0.1483 0.0149 -0.0857 0.0000 0.0000 0.2764 0.0000 0.0000 0.1591 0.0306 76. (0.00042) RY*( 5) B 6 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0289 -0.0091 0.0499 0.0158 0.0000 0.0000 -0.4980 0.0000 0.0000 0.8650 0.0000 77. (0.00021) RY*( 6) B 6 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0067 0.1172 -0.0039 0.0678 0.0000 0.0000 -0.2930 0.0000 0.0000 -0.1687 0.0136 78. (0.00012) RY*( 7) B 6 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7953 0.0000 0.5156 0.3188 0.0000 0.0000 79. (0.00000) RY*( 8) B 6 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 80. (0.00000) RY*( 9) B 6 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 81. (0.00001) RY*(10) B 6 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 82. (0.00102) RY*( 1) H 7 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0001 -0.1196 0.0000 83. (0.00039) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 84. (0.00035) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0006 0.0000 85. (0.00001) RY*( 4) H 7 s( 1.52%)p64.90( 98.48%) 86. (0.00025) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 -0.0174 0.0000 87. (0.00001) RY*( 2) H 8 s( 0.12%)p99.99( 99.88%) 88. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 89. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 90. (0.00102) RY*( 1) H 9 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 0.0598 0.0000 91. (0.00039) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 92. (0.00035) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5005 0.8657 0.0000 93. (0.00001) RY*( 4) H 9 s( 1.52%)p64.88( 98.48%) 94. (0.00026) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0348 0.0000 95. (0.00001) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 96. (0.00001) RY*( 3) H 10 s( 0.16%)p99.99( 99.84%) 97. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 98. (0.00102) RY*( 1) H 11 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 0.0597 0.0000 99. (0.00039) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 100. (0.00035) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4994 0.8663 0.0000 101. (0.00001) RY*( 4) H 11 s( 1.52%)p64.88( 98.48%) 102. (0.00025) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 -0.0174 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.12%)p99.99( 99.88%) 104. (0.00001) RY*( 3) H 12 s( 0.04%)p99.99( 99.96%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01539) BD*( 1) N 1 - B 2 ( 23.53%) 0.4851* N 1 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7069 0.0001 -0.3383 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 2 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7257 0.0212 0.3937 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 107. (0.01539) BD*( 1) N 1 - B 6 ( 23.53%) 0.4851* N 1 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7073 0.0001 0.3374 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7262 0.0213 -0.3928 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0274 -0.0206 108. (0.17640) BD*( 2) N 1 - B 6 ( 11.79%) 0.3433* N 1 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 0.0005 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 6 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 -0.0573 0.0220 0.0000 0.0000 109. (0.01234) BD*( 1) N 1 - H 7 ( 28.08%) 0.5299* N 1 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0006 0.0000 -0.8782 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 ( 71.92%) -0.8481* H 7 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0295 0.0000 110. (0.01539) BD*( 1) B 2 - N 3 ( 76.47%) 0.8745* B 2 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0229 -0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0448 0.0206 ( 23.53%) -0.4851* N 3 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0614 -0.0137 0.7812 -0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 0.0071 0.0085 111. (0.17641) BD*( 2) B 2 - N 3 ( 88.21%) 0.9392* B 2 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 -0.0096 0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 3 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 -0.0037 -0.0027 0.0000 0.0000 112. (0.00614) BD*( 1) B 2 - H 8 ( 54.03%) 0.7351* B 2 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6843 -0.0233 -0.3945 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 0.0096 0.0000 113. (0.01539) BD*( 1) N 3 - B 4 ( 23.53%) 0.4851* N 3 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6464 -0.0138 -0.4430 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 0.0085 ( 76.47%) -0.8745* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7038 -0.0572 0.4317 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0176 0.0206 114. (0.01234) BD*( 1) N 3 - H 9 ( 28.08%) 0.5299* N 3 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.7603 -0.0113 -0.4396 -0.0065 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0061 0.0119 ( 71.92%) -0.8481* H 9 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 0.0148 0.0000 115. (0.01539) BD*( 1) B 4 - N 5 ( 76.47%) 0.8745* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7033 -0.0572 -0.4325 0.0084 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 5 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6459 -0.0138 0.4438 0.0078 0.0000 0.0000 0.0067 0.0000 0.0000 0.0027 -0.0085 116. (0.17642) BD*( 2) B 4 - N 5 ( 88.21%) 0.9392* B 4 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 -0.0477 -0.0387 0.0000 0.0000 ( 11.79%) -0.3433* N 5 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 0.0042 -0.0019 0.0000 0.0000 117. (0.00614) BD*( 1) B 4 - H 10 ( 54.03%) 0.7351* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0005 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0192 0.0000 118. (0.01539) BD*( 1) N 5 - B 6 ( 23.53%) 0.4851* N 5 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0605 -0.0137 -0.7813 0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 76.47%) -0.8745* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0219 -0.0360 0.8254 0.0453 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0449 -0.0206 119. (0.01234) BD*( 1) N 5 - H 11 ( 28.08%) 0.5299* N 5 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.7609 -0.0113 0.4386 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8481* H 11 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 -0.0148 0.0000 120. (0.00614) BD*( 1) B 6 - H 12 ( 54.03%) 0.7351* B 6 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6838 0.0233 -0.3953 0.0135 0.0000 0.0000 0.0205 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 0.0096 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 ======================================================================================== 1. BD ( 1) N 1 - B 2 90.0 28.6 90.0 24.5 4.1 90.0 210.9 2.3 2. BD ( 1) N 1 - B 6 90.0 151.5 90.0 155.6 4.1 90.0 329.1 2.3 3. BD ( 2) N 1 - B 6 90.0 151.5 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) B 2 - N 3 90.0 91.5 90.0 89.1 2.3 90.0 275.6 4.1 6. BD ( 2) B 2 - N 3 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - B 4 90.0 148.6 90.0 144.5 4.1 90.0 330.9 2.3 10. BD ( 1) B 4 - N 5 90.0 211.5 90.0 209.1 2.3 90.0 35.6 4.1 11. BD ( 2) B 4 - N 5 90.0 211.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 5 - B 6 90.0 268.6 90.0 264.5 4.1 90.0 90.9 2.3 108. BD*( 2) N 1 - B 6 90.0 151.5 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) B 2 - N 3 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 4 - N 5 90.0 211.5 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) N 1 - B 2 / 73. RY*( 2) B 6 1.29 1.11 0.034 1. BD ( 1) N 1 - B 2 /107. BD*( 1) N 1 - B 6 5.00 1.19 0.069 1. BD ( 1) N 1 - B 2 /109. BD*( 1) N 1 - H 7 1.64 1.18 0.039 1. BD ( 1) N 1 - B 2 /114. BD*( 1) N 3 - H 9 1.89 1.18 0.042 1. BD ( 1) N 1 - B 2 /118. BD*( 1) N 5 - B 6 0.63 1.19 0.025 1. BD ( 1) N 1 - B 2 /120. BD*( 1) B 6 - H 12 1.52 1.20 0.038 2. BD ( 1) N 1 - B 6 / 33. RY*( 2) B 2 1.29 1.11 0.034 2. BD ( 1) N 1 - B 6 /106. BD*( 1) N 1 - B 2 5.00 1.19 0.069 2. BD ( 1) N 1 - B 6 /109. BD*( 1) N 1 - H 7 1.65 1.18 0.039 2. BD ( 1) N 1 - B 6 /110. BD*( 1) B 2 - N 3 0.63 1.19 0.025 2. BD ( 1) N 1 - B 6 /112. BD*( 1) B 2 - H 8 1.52 1.20 0.038 2. BD ( 1) N 1 - B 6 /119. BD*( 1) N 5 - H 11 1.89 1.18 0.042 3. BD ( 2) N 1 - B 6 / 34. RY*( 3) B 2 0.95 1.85 0.039 3. BD ( 2) N 1 - B 6 / 38. RY*( 7) B 2 1.18 1.08 0.033 3. BD ( 2) N 1 - B 6 / 83. RY*( 2) H 7 0.74 2.54 0.040 3. BD ( 2) N 1 - B 6 /108. BD*( 2) N 1 - B 6 0.72 0.33 0.014 3. BD ( 2) N 1 - B 6 /111. BD*( 2) B 2 - N 3 37.56 0.33 0.100 4. BD ( 1) N 1 - H 7 / 32. RY*( 1) B 2 0.90 1.53 0.033 4. BD ( 1) N 1 - H 7 / 72. RY*( 1) B 6 0.90 1.53 0.033 4. BD ( 1) N 1 - H 7 /106. BD*( 1) N 1 - B 2 1.12 1.12 0.032 4. BD ( 1) N 1 - H 7 /107. BD*( 1) N 1 - B 6 1.12 1.12 0.032 4. BD ( 1) N 1 - H 7 /110. BD*( 1) B 2 - N 3 1.83 1.12 0.040 4. BD ( 1) N 1 - H 7 /118. BD*( 1) N 5 - B 6 1.83 1.12 0.040 5. BD ( 1) B 2 - N 3 / 53. RY*( 2) B 4 1.29 1.11 0.034 5. BD ( 1) B 2 - N 3 /109. BD*( 1) N 1 - H 7 1.89 1.18 0.042 5. BD ( 1) B 2 - N 3 /113. BD*( 1) N 3 - B 4 5.00 1.19 0.069 5. BD ( 1) B 2 - N 3 /114. BD*( 1) N 3 - H 9 1.65 1.18 0.039 5. BD ( 1) B 2 - N 3 /115. BD*( 1) B 4 - N 5 0.63 1.19 0.025 5. BD ( 1) B 2 - N 3 /117. BD*( 1) B 4 - H 10 1.52 1.20 0.038 6. BD ( 2) B 2 - N 3 / 54. RY*( 3) B 4 0.95 1.85 0.039 6. BD ( 2) B 2 - N 3 / 58. RY*( 7) B 4 1.18 1.08 0.033 6. BD ( 2) B 2 - N 3 / 91. RY*( 2) H 9 0.74 2.54 0.040 6. BD ( 2) B 2 - N 3 /111. BD*( 2) B 2 - N 3 0.72 0.33 0.014 6. BD ( 2) B 2 - N 3 /116. BD*( 2) B 4 - N 5 37.57 0.33 0.100 7. BD ( 1) B 2 - H 8 / 22. RY*( 1) N 1 0.70 1.88 0.032 7. BD ( 1) B 2 - H 8 / 42. RY*( 1) N 3 0.70 1.88 0.032 7. BD ( 1) B 2 - H 8 /107. BD*( 1) N 1 - B 6 3.38 0.91 0.050 7. BD ( 1) B 2 - H 8 /113. BD*( 1) N 3 - B 4 3.38 0.91 0.050 8. BD ( 1) N 3 - B 4 / 33. RY*( 2) B 2 1.29 1.11 0.034 8. BD ( 1) N 3 - B 4 /106. BD*( 1) N 1 - B 2 0.63 1.19 0.025 8. BD ( 1) N 3 - B 4 /110. BD*( 1) B 2 - N 3 5.00 1.19 0.069 8. BD ( 1) N 3 - B 4 /112. BD*( 1) B 2 - H 8 1.52 1.20 0.038 8. BD ( 1) N 3 - B 4 /114. BD*( 1) N 3 - H 9 1.64 1.18 0.039 8. BD ( 1) N 3 - B 4 /119. BD*( 1) N 5 - H 11 1.89 1.18 0.042 9. BD ( 1) N 3 - H 9 / 32. RY*( 1) B 2 0.90 1.53 0.033 9. BD ( 1) N 3 - H 9 / 52. RY*( 1) B 4 0.90 1.53 0.033 9. BD ( 1) N 3 - H 9 /106. BD*( 1) N 1 - B 2 1.83 1.12 0.040 9. BD ( 1) N 3 - H 9 /110. BD*( 1) B 2 - N 3 1.12 1.12 0.032 9. BD ( 1) N 3 - H 9 /113. BD*( 1) N 3 - B 4 1.12 1.12 0.032 9. BD ( 1) N 3 - H 9 /115. BD*( 1) B 4 - N 5 1.83 1.12 0.040 10. BD ( 1) B 4 - N 5 / 73. RY*( 2) B 6 1.29 1.11 0.034 10. BD ( 1) B 4 - N 5 /107. BD*( 1) N 1 - B 6 0.63 1.19 0.025 10. BD ( 1) B 4 - N 5 /114. BD*( 1) N 3 - H 9 1.89 1.18 0.042 10. BD ( 1) B 4 - N 5 /118. BD*( 1) N 5 - B 6 5.00 1.19 0.069 10. BD ( 1) B 4 - N 5 /119. BD*( 1) N 5 - H 11 1.65 1.18 0.039 10. BD ( 1) B 4 - N 5 /120. BD*( 1) B 6 - H 12 1.52 1.20 0.038 11. BD ( 2) B 4 - N 5 / 74. RY*( 3) B 6 0.95 1.85 0.039 11. BD ( 2) B 4 - N 5 / 78. RY*( 7) B 6 1.17 1.08 0.033 11. BD ( 2) B 4 - N 5 / 99. RY*( 2) H 11 0.74 2.54 0.040 11. BD ( 2) B 4 - N 5 /108. BD*( 2) N 1 - B 6 37.56 0.33 0.100 11. BD ( 2) B 4 - N 5 /116. BD*( 2) B 4 - N 5 0.72 0.33 0.014 12. BD ( 1) B 4 - H 10 / 42. RY*( 1) N 3 0.70 1.88 0.032 12. BD ( 1) B 4 - H 10 / 62. RY*( 1) N 5 0.70 1.88 0.032 12. BD ( 1) B 4 - H 10 /110. BD*( 1) B 2 - N 3 3.38 0.91 0.050 12. BD ( 1) B 4 - H 10 /118. BD*( 1) N 5 - B 6 3.38 0.91 0.050 13. BD ( 1) N 5 - B 6 / 53. RY*( 2) B 4 1.29 1.11 0.034 13. BD ( 1) N 5 - B 6 /109. BD*( 1) N 1 - H 7 1.89 1.18 0.042 13. BD ( 1) N 5 - B 6 /113. BD*( 1) N 3 - B 4 0.63 1.19 0.025 13. BD ( 1) N 5 - B 6 /115. BD*( 1) B 4 - N 5 5.00 1.19 0.069 13. BD ( 1) N 5 - B 6 /117. BD*( 1) B 4 - H 10 1.52 1.20 0.038 13. BD ( 1) N 5 - B 6 /119. BD*( 1) N 5 - H 11 1.64 1.18 0.039 14. BD ( 1) N 5 - H 11 / 52. RY*( 1) B 4 0.90 1.53 0.033 14. BD ( 1) N 5 - H 11 / 72. RY*( 1) B 6 0.90 1.53 0.033 14. BD ( 1) N 5 - H 11 /107. BD*( 1) N 1 - B 6 1.83 1.12 0.040 14. BD ( 1) N 5 - H 11 /113. BD*( 1) N 3 - B 4 1.83 1.12 0.040 14. BD ( 1) N 5 - H 11 /115. BD*( 1) B 4 - N 5 1.12 1.12 0.032 14. BD ( 1) N 5 - H 11 /118. BD*( 1) N 5 - B 6 1.12 1.12 0.032 15. BD ( 1) B 6 - H 12 / 22. RY*( 1) N 1 0.70 1.88 0.032 15. BD ( 1) B 6 - H 12 / 62. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 6 - H 12 /106. BD*( 1) N 1 - B 2 3.38 0.91 0.050 15. BD ( 1) B 6 - H 12 /115. BD*( 1) B 4 - N 5 3.38 0.91 0.050 16. CR ( 1) N 1 / 33. RY*( 2) B 2 1.82 14.56 0.145 16. CR ( 1) N 1 / 73. RY*( 2) B 6 1.82 14.56 0.145 16. CR ( 1) N 1 /106. BD*( 1) N 1 - B 2 0.75 14.64 0.094 16. CR ( 1) N 1 /107. BD*( 1) N 1 - B 6 0.75 14.64 0.094 17. CR ( 1) B 2 /107. BD*( 1) N 1 - B 6 2.03 7.16 0.108 17. CR ( 1) B 2 /109. BD*( 1) N 1 - H 7 0.94 7.14 0.074 17. CR ( 1) B 2 /113. BD*( 1) N 3 - B 4 2.03 7.16 0.108 17. CR ( 1) B 2 /114. BD*( 1) N 3 - H 9 0.94 7.14 0.074 18. CR ( 1) N 3 / 33. RY*( 2) B 2 1.82 14.56 0.145 18. CR ( 1) N 3 / 53. RY*( 2) B 4 1.82 14.56 0.145 18. CR ( 1) N 3 /110. BD*( 1) B 2 - N 3 0.75 14.64 0.094 18. CR ( 1) N 3 /113. BD*( 1) N 3 - B 4 0.75 14.64 0.094 19. CR ( 1) B 4 /110. BD*( 1) B 2 - N 3 2.03 7.16 0.108 19. CR ( 1) B 4 /114. BD*( 1) N 3 - H 9 0.94 7.14 0.074 19. CR ( 1) B 4 /118. BD*( 1) N 5 - B 6 2.03 7.16 0.108 19. CR ( 1) B 4 /119. BD*( 1) N 5 - H 11 0.94 7.14 0.074 20. CR ( 1) N 5 / 53. RY*( 2) B 4 1.82 14.56 0.145 20. CR ( 1) N 5 / 73. RY*( 2) B 6 1.82 14.56 0.145 20. CR ( 1) N 5 /115. BD*( 1) B 4 - N 5 0.75 14.64 0.094 20. CR ( 1) N 5 /118. BD*( 1) N 5 - B 6 0.75 14.64 0.094 21. CR ( 1) B 6 /106. BD*( 1) N 1 - B 2 2.03 7.16 0.108 21. CR ( 1) B 6 /109. BD*( 1) N 1 - H 7 0.94 7.14 0.074 21. CR ( 1) B 6 /115. BD*( 1) B 4 - N 5 2.03 7.16 0.108 21. CR ( 1) B 6 /119. BD*( 1) N 5 - H 11 0.94 7.14 0.074 108. BD*( 2) N 1 - B 6 / 74. RY*( 3) B 6 0.52 1.51 0.084 108. BD*( 2) N 1 - B 6 / 78. RY*( 7) B 6 1.60 0.75 0.104 111. BD*( 2) B 2 - N 3 / 34. RY*( 3) B 2 0.52 1.51 0.084 111. BD*( 2) B 2 - N 3 / 38. RY*( 7) B 2 1.60 0.75 0.104 116. BD*( 2) B 4 - N 5 / 54. RY*( 3) B 4 0.52 1.51 0.084 116. BD*( 2) B 4 - N 5 / 58. RY*( 7) B 4 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) N 1 - B 2 1.98438 -0.68870 107(g),114(v),109(g),120(v) 73(v),118(v) 2. BD ( 1) N 1 - B 6 1.98438 -0.68872 106(g),119(v),109(g),112(v) 33(v),110(v) 3. BD ( 2) N 1 - B 6 1.82091 -0.27140 111(v),38(v),34(v),83(v) 108(g) 4. BD ( 1) N 1 - H 7 1.98495 -0.61480 110(v),118(v),107(g),106(g) 32(v),72(v) 5. BD ( 1) B 2 - N 3 1.98438 -0.68872 113(g),109(v),114(g),117(v) 53(v),115(v) 6. BD ( 2) B 2 - N 3 1.82090 -0.27139 116(v),58(v),54(v),91(v) 111(g) 7. BD ( 1) B 2 - H 8 1.98670 -0.40393 113(v),107(v),22(v),42(v) 8. BD ( 1) N 3 - B 4 1.98438 -0.68869 110(g),119(v),114(g),112(v) 33(v),106(v) 9. BD ( 1) N 3 - H 9 1.98495 -0.61480 115(v),106(v),110(g),113(g) 32(v),52(v) 10. BD ( 1) B 4 - N 5 1.98438 -0.68872 118(g),114(v),119(g),120(v) 73(v),107(v) 11. BD ( 2) B 4 - N 5 1.82092 -0.27139 108(v),78(v),74(v),99(v) 116(g) 12. BD ( 1) B 4 - H 10 1.98670 -0.40393 118(v),110(v),62(v),42(v) 13. BD ( 1) N 5 - B 6 1.98438 -0.68869 115(g),109(v),119(g),117(v) 53(v),113(v) 14. BD ( 1) N 5 - H 11 1.98495 -0.61481 113(v),107(v),115(g),118(g) 72(v),52(v) 15. BD ( 1) B 6 - H 12 1.98670 -0.40394 106(v),115(v),22(v),62(v) 16. CR ( 1) N 1 1.99943 -14.13097 73(v),33(v),107(g),106(g) 17. CR ( 1) B 2 1.99917 -6.65247 113(v),107(v),114(v),109(v) 18. CR ( 1) N 3 1.99943 -14.13097 33(v),53(v),110(g),113(g) 19. CR ( 1) B 4 1.99917 -6.65247 118(v),110(v),119(v),114(v) 20. CR ( 1) N 5 1.99943 -14.13097 53(v),73(v),115(g),118(g) 21. CR ( 1) B 6 1.99917 -6.65247 106(v),115(v),109(v),119(v) 22. RY*( 1) N 1 0.00156 1.47233 23. RY*( 2) N 1 0.00095 1.19037 24. RY*( 3) N 1 0.00010 2.12782 25. RY*( 4) N 1 0.00009 1.25382 26. RY*( 5) N 1 0.00004 1.98326 27. RY*( 6) N 1 0.00003 2.50496 28. RY*( 7) N 1 0.00002 3.43705 29. RY*( 8) N 1 0.00000 1.51016 30. RY*( 9) N 1 0.00001 2.49548 31. RY*( 10) N 1 0.00001 2.22078 32. RY*( 1) B 2 0.00332 0.91849 33. RY*( 2) B 2 0.00272 0.42622 34. RY*( 3) B 2 0.00202 1.57568 35. RY*( 4) B 2 0.00072 0.92298 36. RY*( 5) B 2 0.00042 2.00895 37. RY*( 6) B 2 0.00021 2.78006 38. RY*( 7) B 2 0.00012 0.81047 39. RY*( 8) B 2 0.00000 2.16666 40. RY*( 9) B 2 0.00000 1.14420 41. RY*( 10) B 2 0.00001 1.89137 42. RY*( 1) N 3 0.00156 1.47222 43. RY*( 2) N 3 0.00095 1.19037 44. RY*( 3) N 3 0.00010 2.12770 45. RY*( 4) N 3 0.00009 1.25333 46. RY*( 5) N 3 0.00004 1.98326 47. RY*( 6) N 3 0.00003 2.50496 48. RY*( 7) N 3 0.00002 3.44059 49. RY*( 8) N 3 0.00000 1.51064 50. RY*( 9) N 3 0.00001 2.49078 51. RY*( 10) N 3 0.00001 2.22205 52. RY*( 1) B 4 0.00332 0.91846 53. RY*( 2) B 4 0.00272 0.42622 54. RY*( 3) B 4 0.00202 1.57571 55. RY*( 4) B 4 0.00072 0.92289 56. RY*( 5) B 4 0.00042 2.00893 57. RY*( 6) B 4 0.00021 2.78010 58. RY*( 7) B 4 0.00012 0.81041 59. RY*( 8) B 4 0.00000 1.14417 60. RY*( 9) B 4 0.00000 2.16893 61. RY*( 10) B 4 0.00001 1.88897 62. RY*( 1) N 5 0.00156 1.47223 63. RY*( 2) N 5 0.00095 1.19036 64. RY*( 3) N 5 0.00010 2.12772 65. RY*( 4) N 5 0.00009 1.25332 66. RY*( 5) N 5 0.00004 1.98326 67. RY*( 6) N 5 0.00003 2.50496 68. RY*( 7) N 5 0.00002 3.44053 69. RY*( 8) N 5 0.00000 1.51064 70. RY*( 9) N 5 0.00001 2.49081 71. RY*( 10) N 5 0.00001 2.22205 72. RY*( 1) B 6 0.00332 0.91849 73. RY*( 2) B 6 0.00272 0.42622 74. RY*( 3) B 6 0.00202 1.57573 75. RY*( 4) B 6 0.00072 0.92297 76. RY*( 5) B 6 0.00042 2.00895 77. RY*( 6) B 6 0.00021 2.78007 78. RY*( 7) B 6 0.00012 0.81044 79. RY*( 8) B 6 0.00000 2.16666 80. RY*( 9) B 6 0.00000 1.14419 81. RY*( 10) B 6 0.00001 1.89137 82. RY*( 1) H 7 0.00102 0.69914 83. RY*( 2) H 7 0.00039 2.26809 84. RY*( 3) H 7 0.00035 2.51063 85. RY*( 4) H 7 0.00001 3.01236 86. RY*( 1) H 8 0.00025 0.73512 87. RY*( 2) H 8 0.00001 2.82243 88. RY*( 3) H 8 0.00001 2.53997 89. RY*( 4) H 8 0.00001 2.22599 90. RY*( 1) H 9 0.00102 0.69915 91. RY*( 2) H 9 0.00039 2.26809 92. RY*( 3) H 9 0.00035 2.51063 93. RY*( 4) H 9 0.00001 3.01235 94. RY*( 1) H 10 0.00026 0.73511 95. RY*( 2) H 10 0.00001 2.39949 96. RY*( 3) H 10 0.00001 2.96291 97. RY*( 4) H 10 0.00001 2.22599 98. RY*( 1) H 11 0.00102 0.69915 99. RY*( 2) H 11 0.00039 2.26810 100. RY*( 3) H 11 0.00035 2.51063 101. RY*( 4) H 11 0.00001 3.01235 102. RY*( 1) H 12 0.00025 0.73512 103. RY*( 2) H 12 0.00001 2.82185 104. RY*( 3) H 12 0.00001 2.54054 105. RY*( 4) H 12 0.00001 2.22599 106. BD*( 1) N 1 - B 2 0.01539 0.50518 107. BD*( 1) N 1 - B 6 0.01539 0.50521 108. BD*( 2) N 1 - B 6 0.17640 0.06322 111(v),116(v),78(g),74(g) 109. BD*( 1) N 1 - H 7 0.01234 0.49137 110. BD*( 1) B 2 - N 3 0.01539 0.50522 111. BD*( 2) B 2 - N 3 0.17641 0.06322 108(v),116(v),38(g),34(g) 112. BD*( 1) B 2 - H 8 0.00614 0.50974 113. BD*( 1) N 3 - B 4 0.01539 0.50518 114. BD*( 1) N 3 - H 9 0.01234 0.49137 115. BD*( 1) B 4 - N 5 0.01539 0.50521 116. BD*( 2) B 4 - N 5 0.17642 0.06321 108(v),111(v),58(g),54(g) 117. BD*( 1) B 4 - H 10 0.00614 0.50974 118. BD*( 1) N 5 - B 6 0.01539 0.50518 119. BD*( 1) N 5 - H 11 0.01234 0.49137 120. BD*( 1) B 6 - H 12 0.00614 0.50974 ------------------------------- 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 --- -7.5576 -0.0008 -0.0002 0.0008 7.2648 13.2011 Low frequencies --- 288.5679 290.5561 404.2330 Diagonal vibrational polarizability: 7.3596657 7.3615789 14.1369559 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 -- 288.5678 290.5560 404.2326 Red. masses -- 2.9270 2.9242 1.9254 Frc consts -- 0.1436 0.1455 0.1854 IR Inten -- 0.0000 0.0000 23.6423 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.13 2 5 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 -0.10 3 7 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 0.13 4 5 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.10 5 7 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 0.13 6 5 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 -0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 -0.16 8 1 0.00 0.00 0.60 0.00 0.00 -0.35 0.00 0.00 -0.53 9 1 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 -0.16 10 1 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 -0.53 11 1 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 -0.16 12 1 0.00 0.00 -0.60 0.00 0.00 -0.35 0.00 0.00 -0.53 4 5 6 A A A Frequencies -- 525.0782 525.1254 708.9190 Red. masses -- 6.4537 6.4512 1.1572 Frc consts -- 1.0484 1.0481 0.3427 IR Inten -- 0.6372 0.6362 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.00 2 5 0.24 -0.21 0.00 0.21 0.01 0.00 0.00 0.00 0.05 3 7 -0.23 -0.24 0.00 0.24 -0.04 0.00 0.00 0.00 0.06 4 5 -0.13 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 5 7 -0.23 0.24 0.00 -0.23 -0.05 0.00 0.00 0.00 -0.06 6 5 0.24 0.21 0.00 -0.22 0.01 0.00 0.00 0.00 -0.05 7 1 -0.18 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.00 8 1 0.33 -0.05 0.00 0.04 -0.28 0.00 0.00 0.00 -0.12 9 1 -0.31 -0.08 0.00 0.08 0.23 0.00 0.00 0.00 -0.69 10 1 0.25 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 11 1 -0.32 0.08 0.00 -0.08 0.22 0.00 0.00 0.00 0.69 12 1 0.33 0.04 0.00 -0.05 -0.28 0.00 0.00 0.00 0.12 7 8 9 A A A Frequencies -- 711.0608 732.1625 864.4386 Red. masses -- 1.1576 1.2620 7.4062 Frc consts -- 0.3448 0.3986 3.2607 IR Inten -- 0.2348 59.6144 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.40 0.00 2 5 0.00 0.00 -0.02 0.00 0.00 0.09 -0.01 0.00 0.00 3 7 0.00 0.00 0.04 0.00 0.00 -0.03 -0.35 -0.20 0.00 4 5 0.00 0.00 0.06 0.00 0.00 0.08 0.00 -0.01 0.00 5 7 0.00 0.00 0.04 0.00 0.00 -0.03 0.35 -0.20 0.00 6 5 0.00 0.00 -0.02 0.00 0.00 0.09 0.01 0.00 0.00 7 1 0.00 0.00 0.77 0.00 0.00 -0.61 0.00 0.41 0.00 8 1 0.00 0.00 0.06 0.00 0.00 -0.09 -0.02 0.01 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 -0.54 -0.36 -0.21 0.00 10 1 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 -0.02 0.00 11 1 0.00 0.00 -0.43 0.00 0.00 -0.54 0.36 -0.20 0.00 12 1 0.00 0.00 0.06 0.00 0.00 -0.09 0.02 0.01 0.00 10 11 12 A A A Frequencies -- 927.4613 927.7794 936.9903 Red. masses -- 1.4794 1.4800 1.4552 Frc consts -- 0.7498 0.7506 0.7527 IR Inten -- 0.0000 0.0002 236.1335 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 2 5 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 0.10 3 7 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.06 4 5 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.10 5 7 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.06 6 5 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.28 8 1 0.00 0.00 0.67 0.00 0.00 -0.39 0.00 0.00 -0.49 9 1 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 0.27 10 1 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 -0.49 11 1 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 0.27 12 1 0.00 0.00 -0.67 0.00 0.00 -0.39 0.00 0.00 -0.49 13 14 15 A A A Frequencies -- 944.4989 944.6358 944.9134 Red. masses -- 1.6499 1.6467 5.6911 Frc consts -- 0.8672 0.8657 2.9938 IR Inten -- 0.0041 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.09 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 5 -0.09 -0.06 0.00 0.07 -0.10 0.00 0.35 -0.19 0.00 3 7 0.06 -0.01 0.00 0.05 0.06 0.00 -0.01 0.00 0.00 4 5 0.00 0.14 0.00 -0.11 0.00 0.00 0.00 0.38 0.00 5 7 -0.06 -0.02 0.00 0.06 -0.06 0.00 0.01 0.00 0.00 6 5 0.10 -0.05 0.00 0.07 0.11 0.00 -0.35 -0.19 0.00 7 1 -0.01 0.10 0.00 -0.32 0.00 0.00 -0.01 -0.02 0.00 8 1 -0.36 -0.51 0.00 -0.07 -0.35 0.00 0.39 -0.17 0.00 9 1 0.18 -0.22 0.00 -0.01 0.19 0.00 -0.01 0.03 0.00 10 1 -0.01 0.15 0.00 -0.70 -0.01 0.00 -0.01 0.41 0.00 11 1 -0.18 -0.22 0.00 -0.01 -0.18 0.00 0.01 0.02 0.00 12 1 0.35 -0.49 0.00 -0.08 0.38 0.00 -0.40 -0.16 0.00 16 17 18 A A A Frequencies -- 1051.9642 1080.5664 1080.8006 Red. masses -- 1.0306 1.2593 1.2598 Frc consts -- 0.6719 0.8664 0.8671 IR Inten -- 0.0000 0.1973 0.1966 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 0.00 2 5 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 0.00 3 7 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 0.00 4 5 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 5 7 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 0.00 6 5 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 0.00 7 1 0.30 0.00 0.00 0.01 -0.04 0.00 0.62 0.00 0.00 8 1 -0.25 -0.43 0.00 -0.20 -0.41 0.00 -0.17 -0.20 0.00 9 1 -0.15 0.26 0.00 -0.28 0.45 0.00 0.13 -0.29 0.00 10 1 0.49 0.00 0.00 -0.01 -0.05 0.00 -0.52 0.00 0.00 11 1 -0.15 -0.26 0.00 0.28 0.46 0.00 0.12 0.27 0.00 12 1 -0.25 0.43 0.00 0.20 -0.40 0.00 -0.17 0.21 0.00 19 20 21 A A A Frequencies -- 1245.2223 1314.0732 1400.1505 Red. masses -- 4.3385 1.4686 1.9479 Frc consts -- 3.9636 1.4942 2.2500 IR Inten -- 0.0001 0.0001 10.9697 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.00 0.00 0.11 0.00 0.00 0.07 -0.03 0.00 2 5 -0.14 -0.25 0.00 -0.01 -0.01 0.00 0.04 0.16 0.00 3 7 -0.07 0.13 0.00 -0.05 0.09 0.00 -0.06 -0.05 0.00 4 5 0.29 0.00 0.00 0.01 0.00 0.00 0.19 -0.03 0.00 5 7 -0.07 -0.13 0.00 -0.05 -0.09 0.00 -0.02 0.07 0.00 6 5 -0.14 0.25 0.00 -0.01 0.01 0.00 -0.05 -0.07 0.00 7 1 0.38 0.00 0.00 -0.51 0.00 0.00 -0.57 -0.03 0.00 8 1 0.14 0.25 0.00 -0.12 -0.21 0.00 -0.24 -0.28 0.00 9 1 -0.19 0.33 0.00 0.26 -0.44 0.00 -0.13 0.04 0.00 10 1 -0.28 0.00 0.00 0.25 0.00 0.00 -0.44 -0.04 0.00 11 1 -0.19 -0.33 0.00 0.26 0.44 0.00 -0.28 -0.38 0.00 12 1 0.14 -0.25 0.00 -0.12 0.21 0.00 -0.13 0.02 0.00 22 23 24 A A A Frequencies -- 1400.1633 1492.0290 1492.3109 Red. masses -- 1.9472 4.2325 4.2255 Frc consts -- 2.2492 5.5514 5.5444 IR Inten -- 10.8278 494.0309 493.7990 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.08 0.00 0.00 0.09 0.00 0.28 0.00 0.00 2 5 0.11 0.08 0.00 -0.04 -0.24 0.00 -0.19 -0.04 0.00 3 7 -0.05 0.06 0.00 -0.08 0.23 0.00 0.14 -0.08 0.00 4 5 -0.07 -0.07 0.00 0.00 -0.17 0.00 -0.26 0.00 0.00 5 7 0.08 0.01 0.00 0.08 0.24 0.00 0.14 0.08 0.00 6 5 -0.11 0.17 0.00 0.04 -0.24 0.00 -0.20 0.04 0.00 7 1 0.21 -0.08 0.00 -0.01 0.09 0.00 -0.61 0.00 0.00 8 1 -0.08 -0.30 0.00 0.19 0.14 0.00 -0.09 0.19 0.00 9 1 0.29 -0.53 0.00 0.30 -0.43 0.00 -0.09 0.31 0.00 10 1 0.16 -0.10 0.00 0.00 -0.20 0.00 0.25 0.00 0.00 11 1 -0.13 -0.37 0.00 -0.30 -0.44 0.00 -0.08 -0.30 0.00 12 1 0.21 -0.41 0.00 -0.19 0.13 0.00 -0.08 -0.19 0.00 25 26 27 A A A Frequencies -- 2641.0399 2641.0518 2650.9610 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5153 4.5584 IR Inten -- 283.5273 283.6074 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 5 0.02 0.01 0.00 0.06 0.04 0.00 0.05 0.03 0.00 7 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.49 -0.28 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 9 1 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 -0.79 0.00 0.00 -0.20 0.00 0.00 0.57 0.00 11 1 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 12 1 -0.19 -0.11 0.00 -0.68 -0.39 0.00 -0.50 -0.29 0.00 28 29 30 A A A Frequencies -- 3641.1363 3642.9400 3642.9839 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4113 8.4143 8.4145 IR Inten -- 0.0117 39.7003 39.6913 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.02 -0.01 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.04 0.02 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 6 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.56 0.00 0.00 0.04 0.00 0.00 0.82 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.51 -0.29 0.00 0.62 0.36 0.00 0.32 0.18 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.50 -0.29 0.00 0.60 -0.34 0.00 -0.37 0.21 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 5 and mass 11.00931 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 5 and mass 11.00931 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55785 342.56032 685.11816 X 0.99853 0.05421 0.00000 Y -0.05421 0.99853 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): 5.26843 5.26839 2.63420 Zero-point vibrational energy 245795.6 (Joules/Mol) 58.74655 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.18 418.04 581.60 755.47 755.54 (Kelvin) 1019.98 1023.06 1053.42 1243.73 1334.41 1334.87 1348.12 1358.92 1359.12 1359.52 1513.54 1554.69 1555.03 1791.59 1890.66 2014.50 2014.52 2146.69 2147.10 3799.86 3799.88 3814.14 5238.78 5241.37 5241.43 Zero-point correction= 0.093619 (Hartree/Particle) Thermal correction to Energy= 0.098829 Thermal correction to Enthalpy= 0.099774 Thermal correction to Gibbs Free Energy= 0.065492 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585769 Sum of electronic and thermal Enthalpies= -242.584824 Sum of electronic and thermal Free Energies= -242.619106 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.016 20.446 72.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.239 14.484 7.169 Vibration 1 0.685 1.695 1.482 Vibration 2 0.687 1.691 1.471 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 0.751028D-30 -30.124344 -69.363865 Total V=0 0.865224D+13 12.937129 29.788839 Vib (Bot) 0.257830D-42 -42.588667 -98.064030 Vib (Bot) 1 0.663215D+00 -0.178346 -0.410657 Vib (Bot) 2 0.657964D+00 -0.181798 -0.418605 Vib (Bot) 3 0.439555D+00 -0.356987 -0.821992 Vib (Bot) 4 0.305975D+00 -0.514314 -1.184251 Vib (Bot) 5 0.305935D+00 -0.514371 -1.184384 Vib (V=0) 0.297033D+01 0.472805 1.088674 Vib (V=0) 1 0.133057D+01 0.124039 0.285611 Vib (V=0) 2 0.132639D+01 0.122670 0.282459 Vib (V=0) 3 0.116574D+01 0.066601 0.153355 Vib (V=0) 4 0.108619D+01 0.035907 0.082678 Vib (V=0) 5 0.108617D+01 0.035898 0.082658 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 7 -0.000011683 0.000028589 -0.000000830 2 5 0.000195060 -0.000065748 0.000003662 3 7 -0.000012922 -0.000034241 -0.000001951 4 5 -0.000019991 0.000195100 0.000001390 5 7 0.000026010 -0.000003336 0.000000564 6 5 -0.000178730 -0.000106458 -0.000001418 7 1 0.000003658 -0.000047237 0.000000186 8 1 -0.000078961 0.000039634 -0.000001110 9 1 0.000034180 0.000020774 -0.000000101 10 1 0.000005790 -0.000088693 -0.000000655 11 1 -0.000037035 0.000012712 0.000000240 12 1 0.000074622 0.000048903 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195100 RMS 0.000065862 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 --- 0.00857 0.00867 0.01375 0.02652 0.03930 Eigenvalues --- 0.03932 0.04350 0.04713 0.04733 0.05459 Eigenvalues --- 0.05461 0.08139 0.08141 0.13846 0.16550 Eigenvalues --- 0.16602 0.17011 0.17468 0.22387 0.32876 Eigenvalues --- 0.32881 0.59996 0.60011 0.71556 0.74203 Eigenvalues --- 0.99780 0.99818 1.15114 1.15123 1.15358 Angle between quadratic step and forces= 22.69 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000003 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.11214 -0.00001 0.00000 -0.00001 -0.00001 -0.11215 Y1 2.66116 0.00003 0.00000 0.00001 0.00001 2.66117 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.43021 0.00020 0.00000 0.00031 0.00031 -2.42990 Y2 1.26974 -0.00007 0.00000 -0.00010 -0.00009 1.26965 Z2 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X3 -2.24857 -0.00001 0.00000 0.00004 0.00004 -2.24853 Y3 -1.42769 -0.00003 0.00000 -0.00001 -0.00001 -1.42770 Z3 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X4 0.11547 -0.00002 0.00000 -0.00003 -0.00003 0.11544 Y4 -2.73948 0.00020 0.00000 0.00026 0.00027 -2.73922 Z4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X5 2.36072 0.00003 0.00000 -0.00004 -0.00004 2.36068 Y5 -1.23347 0.00000 0.00000 0.00002 0.00002 -1.23345 Z5 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 X6 2.31474 -0.00018 0.00000 -0.00028 -0.00028 2.31446 Y6 1.46975 -0.00011 0.00000 -0.00016 -0.00015 1.46960 Z6 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 X7 -0.19253 0.00000 0.00000 0.00004 0.00004 -0.19250 Y7 4.56762 -0.00005 0.00000 -0.00010 -0.00010 4.56753 Z7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X8 -4.43156 -0.00008 0.00000 -0.00006 -0.00006 -4.43163 Y8 2.31550 0.00004 0.00000 0.00001 0.00002 2.31552 Z8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X9 -3.85940 0.00003 0.00000 0.00010 0.00010 -3.85930 Y9 -2.45057 0.00002 0.00000 0.00007 0.00008 -2.45050 Z9 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X10 0.21048 0.00001 0.00000 0.00006 0.00006 0.21054 Y10 -4.99559 -0.00009 0.00000 -0.00012 -0.00011 -4.99570 Z10 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 X11 4.05195 -0.00004 0.00000 -0.00016 -0.00016 4.05179 Y11 -2.11708 0.00001 0.00000 -0.00001 -0.00001 -2.11709 Z11 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 X12 4.22106 0.00007 0.00000 0.00003 0.00003 4.22109 Y12 2.68010 0.00005 0.00000 0.00008 0.00008 2.68018 Z12 0.00006 0.00000 0.00000 -0.00006 -0.00005 0.00001 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.122997D-07 Optimization completed. -- Stationary point found. 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SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 16:03:36 2018.