Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12364. 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 22-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cg1417\2nd Year Inorganic Comp\CG_NH3BH3_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; ----------------- NH3BH3 Freq + MOs ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.73127 B 0. 0. 0.9368 H 0. 0.95076 -1.0968 H 0.82338 -0.47538 -1.0968 H -0.82338 -0.47538 -1.0968 H 0. -1.17099 1.24175 H 1.0141 0.58549 1.24175 H -1.0141 0.58549 1.24175 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 0.000000 0.000000 -0.731267 2 5 0 0.000000 0.000000 0.936801 3 1 0 0.000000 0.950758 -1.096802 4 1 0 0.823380 -0.475379 -1.096802 5 1 0 -0.823380 -0.475379 -1.096802 6 1 0 0.000000 -1.170987 1.241745 7 1 0 1.014105 0.585494 1.241745 8 1 0 -1.014105 0.585494 1.241745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.668068 0.000000 3 H 1.018605 2.244879 0.000000 4 H 1.018605 2.244879 1.646761 0.000000 5 H 1.018605 2.244879 1.646761 1.646761 0.000000 6 H 2.294338 1.210042 3.157626 2.575000 2.575000 7 H 2.294338 1.210042 2.575000 2.575000 3.157626 8 H 2.294338 1.210042 2.575000 3.157626 2.575000 6 7 8 6 H 0.000000 7 H 2.028210 0.000000 8 H 2.028210 2.028210 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731265 2 5 0 0.000000 0.000000 -0.936803 3 1 0 0.000000 0.950758 1.096800 4 1 0 -0.823380 -0.475379 1.096800 5 1 0 0.823380 -0.475379 1.096800 6 1 0 0.000000 -1.170987 -1.241747 7 1 0 -1.014105 0.585494 -1.241747 8 1 0 1.014105 0.585494 -1.241747 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683791 17.4992499 17.4992499 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349420328 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246901208 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.43D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 85 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42801 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 5 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 6 3S 0.00450 0.00152 0.43480 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 9 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 11 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 16 2 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 17 2S -0.00017 0.05630 0.03784 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 20 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 21 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 24 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 25 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 26 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 27 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 31 3 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 32 2S -0.00040 0.00134 0.01201 0.00000 0.15459 33 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 34 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 35 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 36 4 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 37 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 38 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 39 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 40 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 41 5 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 42 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 43 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 44 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 45 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 46 6 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 47 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 48 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 49 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 50 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 51 7 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 52 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 53 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 54 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 55 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 56 8 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 57 2S 0.00008 0.00507 0.00792 0.01675 0.00967 58 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 59 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 60 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 2 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 3 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 5 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 6 3S -0.05280 -0.22895 0.00000 0.00000 1.77328 7 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 9 3PZ 0.24652 0.25603 0.00000 0.00000 0.30134 10 4XX 0.00144 -0.00033 0.00000 0.00554 -0.04114 11 4YY 0.00144 -0.00033 0.00000 -0.00554 -0.04114 12 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 13 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 16 2 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 17 2S -0.24181 0.16417 0.00000 0.00000 0.01916 18 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 20 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 21 3S -0.15364 0.13997 0.00000 0.00000 0.21158 22 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 24 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22366 25 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 26 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 27 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 28 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 31 3 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06482 32 2S 0.03295 0.06123 0.00000 -0.06972 -0.84307 33 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 34 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 35 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 36 4 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06482 37 2S 0.03295 0.06123 0.06038 0.03486 -0.84307 38 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 39 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 40 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 41 5 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06482 42 2S 0.03295 0.06123 -0.06038 0.03486 -0.84307 43 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 44 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 45 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 46 6 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 47 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 48 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 49 3PY -0.00732 0.00599 0.00000 -0.00558 0.00167 50 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 51 7 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 52 2S -0.07595 0.14668 -0.27549 0.15906 -0.10497 53 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 54 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 55 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 56 8 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 57 2S -0.07595 0.14668 0.27549 0.15906 -0.10497 58 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 59 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 60 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18568 0.22064 0.22064 1 1 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04945 0.00000 0.00000 3 2PX 0.00000 0.41470 0.00000 0.00000 -0.00566 4 2PY -0.41470 0.00000 0.00000 -0.00566 0.00000 5 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 6 3S 0.00000 0.00000 -0.17940 0.00000 0.00000 7 3PX 0.00000 0.99877 0.00000 0.00000 -0.19377 8 3PY -0.99877 0.00000 0.00000 -0.19377 0.00000 9 3PZ 0.00000 0.00000 0.80211 0.00000 0.00000 10 4XX -0.01256 0.00000 -0.00650 0.00180 0.00000 11 4YY 0.01256 0.00000 -0.00650 -0.00180 0.00000 12 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 13 4XY 0.00000 0.01450 0.00000 0.00000 0.00208 14 4XZ 0.00000 -0.00071 0.00000 0.00000 -0.03556 15 4YZ 0.00071 0.00000 0.00000 -0.03556 0.00000 16 2 B 1S 0.00000 0.00000 -0.03311 0.00000 0.00000 17 2S 0.00000 0.00000 0.02364 0.00000 0.00000 18 2PX 0.00000 0.03245 0.00000 0.00000 0.30284 19 2PY -0.03245 0.00000 0.00000 0.30284 0.00000 20 2PZ 0.00000 0.00000 0.36096 0.00000 0.00000 21 3S 0.00000 0.00000 0.16970 0.00000 0.00000 22 3PX 0.00000 -0.14045 0.00000 0.00000 1.89342 23 3PY 0.14045 0.00000 0.00000 1.89342 0.00000 24 3PZ 0.00000 0.00000 1.36275 0.00000 0.00000 25 4XX -0.00413 0.00000 0.01402 -0.01681 0.00000 26 4YY 0.00413 0.00000 0.01402 0.01681 0.00000 27 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 28 4XY 0.00000 0.00477 0.00000 0.00000 -0.01941 29 4XZ 0.00000 0.00618 0.00000 0.00000 0.01424 30 4YZ -0.00618 0.00000 0.00000 0.01424 0.00000 31 3 H 1S 0.13876 0.00000 -0.04232 -0.05440 0.00000 32 2S 1.57184 0.00000 -0.43320 -0.10329 0.00000 33 3PX 0.00000 0.00817 0.00000 0.00000 -0.00143 34 3PY 0.00463 0.00000 -0.00205 -0.00099 0.00000 35 3PZ 0.00572 0.00000 0.00399 -0.01848 0.00000 36 4 H 1S -0.06938 0.12017 -0.04232 0.02720 0.04711 37 2S -0.78592 1.36125 -0.43320 0.05164 0.08945 38 3PX 0.00554 -0.00143 0.00178 0.00019 -0.00110 39 3PY -0.00497 -0.00554 0.00103 -0.00132 0.00019 40 3PZ -0.00286 0.00495 0.00399 0.00924 0.01600 41 5 H 1S -0.06938 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0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00000 0.00001 0.00005 0.00002 42 2S 0.00007 -0.00058 0.00003 0.00013 0.00004 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00687 -0.00074 0.00000 0.00000 0.00046 47 2S 0.00829 -0.00269 0.00000 0.00000 0.00018 48 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 49 3PY 0.00014 -0.00002 0.00000 0.00000 0.00001 50 3PZ 0.00003 -0.00001 0.00000 0.00000 -0.00001 51 7 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 52 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 53 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 54 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 55 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 56 8 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 57 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 58 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 59 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 60 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 31 32 33 34 35 31 3 H 1S 0.20931 32 2S 0.07022 0.06748 33 3PX 0.00000 0.00000 0.00030 34 3PY 0.00000 0.00000 0.00000 0.00095 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 36 4 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 37 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 38 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 39 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 42 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 43 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 44 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 47 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.20931 37 2S 0.07022 0.06748 38 3PX 0.00000 0.00000 0.00079 39 3PY 0.00000 0.00000 0.00000 0.00046 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 41 5 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 42 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 43 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 57 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.20931 42 2S 0.07022 0.06748 43 3PX 0.00000 0.00000 0.00079 44 3PY 0.00000 0.00000 0.00000 0.00046 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 46 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 52 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20651 47 2S 0.15098 0.25788 48 3PX 0.00000 0.00000 0.00006 49 3PY 0.00000 0.00000 0.00000 0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 52 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 53 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 54 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 57 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 58 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20651 52 2S 0.15098 0.25788 53 3PX 0.00000 0.00000 0.00020 54 3PY 0.00000 0.00000 0.00000 0.00011 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 57 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 58 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20651 57 2S 0.15098 0.25788 58 3PX 0.00000 0.00000 0.00020 59 3PY 0.00000 0.00000 0.00000 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78804 3 2PX 0.80878 4 2PY 0.80878 5 2PZ 0.92303 6 3S 0.84750 7 3PX 0.43257 8 3PY 0.43257 9 3PZ 0.57288 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01309 13 4XY 0.00459 14 4XZ 0.00812 15 4YZ 0.00812 16 2 B 1S 1.99158 17 2S 0.51485 18 2PX 0.60232 19 2PY 0.60232 20 2PZ 0.31529 21 3S 0.33512 22 3PX 0.25531 23 3PY 0.25531 24 3PZ 0.04272 25 4XX 0.01262 26 4YY 0.01262 27 4ZZ 0.00904 28 4XY 0.00958 29 4XZ 0.00280 30 4YZ 0.00280 31 3 H 1S 0.50803 32 2S 0.16572 33 3PX 0.00416 34 3PY 0.01324 35 3PZ 0.00657 36 4 H 1S 0.50803 37 2S 0.16572 38 3PX 0.01097 39 3PY 0.00643 40 3PZ 0.00657 41 5 H 1S 0.50803 42 2S 0.16572 43 3PX 0.01097 44 3PY 0.00643 45 3PZ 0.00657 46 6 H 1S 0.52246 47 2S 0.58890 48 3PX 0.00107 49 3PY 0.00363 50 3PZ 0.00090 51 7 H 1S 0.52246 52 2S 0.58890 53 3PX 0.00299 54 3PY 0.00171 55 3PZ 0.00090 56 8 H 1S 0.52246 57 2S 0.58890 58 3PX 0.00299 59 3PY 0.00171 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475938 0.182850 0.338483 0.338483 0.338483 -0.027545 2 B 0.182850 3.582046 -0.017535 -0.017535 -0.017535 0.417340 3 H 0.338483 -0.017535 0.418971 -0.021358 -0.021358 0.003400 4 H 0.338483 -0.017535 -0.021358 0.418971 -0.021358 -0.001439 5 H 0.338483 -0.017535 -0.021358 -0.021358 0.418971 -0.001439 6 H -0.027545 0.417340 0.003400 -0.001439 -0.001439 0.766731 7 H -0.027545 0.417340 -0.001439 -0.001439 0.003400 -0.020038 8 H -0.027545 0.417340 -0.001439 0.003400 -0.001439 -0.020038 7 8 1 N -0.027545 -0.027545 2 B 0.417340 0.417340 3 H -0.001439 -0.001439 4 H -0.001439 0.003400 5 H 0.003400 -0.001439 6 H -0.020038 -0.020038 7 H 0.766731 -0.020038 8 H -0.020038 0.766731 Mulliken charges: 1 1 N -0.591601 2 B 0.035690 3 H 0.302274 4 H 0.302274 5 H 0.302274 6 H -0.116970 7 H -0.116970 8 H -0.116970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315220 2 B -0.315220 APT charges: 1 1 N -0.363318 2 B 0.527771 3 H 0.180577 4 H 0.180581 5 H 0.180581 6 H -0.235403 7 H -0.235401 8 H -0.235401 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178421 2 B -0.178434 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3937 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043494203278D+01 E-N=-2.729564510206D+02 KE= 8.236638092832D+01 Symmetry A' KE= 7.822409772627D+01 Symmetry A" KE= 4.142283202046D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956809 2 (A1)--O -6.674654 10.799454 3 (A1)--O -0.947389 1.854137 4 (E)--O -0.547839 1.347937 5 (E)--O -0.547839 1.347937 6 (A1)--O -0.503768 1.216542 7 (A1)--O -0.346818 1.213965 8 (E)--O -0.266990 0.723205 9 (E)--O -0.266990 0.723205 10 (A1)--V 0.028115 1.063502 11 (E)--V 0.105801 1.056159 12 (E)--V 0.105801 1.056159 13 (A1)--V 0.185678 1.078841 14 (E)--V 0.220636 0.666556 15 (E)--V 0.220636 0.666556 16 (A1)--V 0.249556 1.207405 17 (E)--V 0.455005 1.389701 18 (E)--V 0.455005 1.389701 19 (A1)--V 0.478557 1.641495 20 (E)--V 0.652937 1.724201 21 (E)--V 0.652937 1.724201 22 (A1)--V 0.668623 2.060998 23 (A1)--V 0.788718 2.228215 24 (E)--V 0.801331 2.818010 25 (E)--V 0.801331 2.818010 26 (A1)--V 0.887374 2.302756 27 (E)--V 0.956546 2.076315 28 (E)--V 0.956546 2.076315 29 (A1)--V 0.999417 2.325128 30 (E)--V 1.184980 2.115830 31 (E)--V 1.184980 2.115830 32 (A1)--V 1.441472 2.589149 33 (E)--V 1.549009 2.505683 34 (E)--V 1.549009 2.505683 35 (A1)--V 1.660681 2.851513 36 (E)--V 1.760697 2.729958 37 (E)--V 1.760697 2.729958 38 (A2)--V 2.005154 2.906545 39 (A2)--V 2.086577 2.772311 40 (E)--V 2.180920 3.442025 41 (E)--V 2.180920 3.442025 42 (E)--V 2.270284 3.109383 43 (E)--V 2.270284 3.109383 44 (A1)--V 2.294349 3.614706 45 (E)--V 2.443094 3.301690 46 (E)--V 2.443094 3.301690 47 (A1)--V 2.447981 3.174347 48 (E)--V 2.691514 3.490042 49 (E)--V 2.691514 3.490042 50 (A1)--V 2.724475 3.721903 51 (E)--V 2.906414 3.974054 52 (E)--V 2.906414 3.974054 53 (A1)--V 3.040188 4.391614 54 (A1)--V 3.163380 5.630168 55 (E)--V 3.218764 4.592786 56 (E)--V 3.218764 4.592786 57 (E)--V 3.401672 5.212718 58 (E)--V 3.401672 5.212718 59 (A1)--V 3.637073 7.738851 60 (A1)--V 4.113344 9.217331 Total kinetic energy from orbitals= 8.236638092832D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************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: NH3BH3 Freq + MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99973 -14.26088 2 N 1 S Val( 2S) 1.43848 -0.67187 3 N 1 S Ryd( 3S) 0.00104 1.39021 4 N 1 S Ryd( 4S) 0.00000 3.83674 5 N 1 px Val( 2p) 1.44429 -0.27996 6 N 1 px Ryd( 3p) 0.00046 0.76247 7 N 1 py Val( 2p) 1.44429 -0.27996 8 N 1 py Ryd( 3p) 0.00046 0.76247 9 N 1 pz Val( 2p) 1.62710 -0.30118 10 N 1 pz Ryd( 3p) 0.00337 0.79996 11 N 1 dxy Ryd( 3d) 0.00029 2.38732 12 N 1 dxz Ryd( 3d) 0.00111 2.16251 13 N 1 dyz Ryd( 3d) 0.00111 2.16251 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38732 15 N 1 dz2 Ryd( 3d) 0.00004 2.30071 16 B 2 S Cor( 1S) 1.99948 -6.58903 17 B 2 S Val( 2S) 0.85099 0.04279 18 B 2 S Ryd( 3S) 0.00019 0.80501 19 B 2 S Ryd( 4S) 0.00001 3.57320 20 B 2 px Val( 2p) 0.95392 0.11550 21 B 2 px Ryd( 3p) 0.00097 0.44953 22 B 2 py Val( 2p) 0.95392 0.11550 23 B 2 py Ryd( 3p) 0.00097 0.44953 24 B 2 pz Val( 2p) 0.40526 0.09575 25 B 2 pz Ryd( 3p) 0.00133 0.48330 26 B 2 dxy Ryd( 3d) 0.00093 1.98434 27 B 2 dxz Ryd( 3d) 0.00008 1.70339 28 B 2 dyz Ryd( 3d) 0.00008 1.70339 29 B 2 dx2y2 Ryd( 3d) 0.00093 1.98434 30 B 2 dz2 Ryd( 3d) 0.00143 1.93878 31 H 3 S Val( 1S) 0.56150 0.09976 32 H 3 S Ryd( 2S) 0.00110 0.55198 33 H 3 px Ryd( 2p) 0.00022 2.29792 34 H 3 py Ryd( 2p) 0.00056 2.91464 35 H 3 pz Ryd( 2p) 0.00031 2.37499 36 H 4 S Val( 1S) 0.56150 0.09976 37 H 4 S Ryd( 2S) 0.00110 0.55198 38 H 4 px Ryd( 2p) 0.00048 2.76046 39 H 4 py Ryd( 2p) 0.00031 2.45210 40 H 4 pz Ryd( 2p) 0.00031 2.37499 41 H 5 S Val( 1S) 0.56150 0.09976 42 H 5 S Ryd( 2S) 0.00110 0.55198 43 H 5 px Ryd( 2p) 0.00048 2.76046 44 H 5 py Ryd( 2p) 0.00031 2.45210 45 H 5 pz Ryd( 2p) 0.00031 2.37499 46 H 6 S Val( 1S) 1.05827 0.04387 47 H 6 S Ryd( 2S) 0.00014 0.80212 48 H 6 px Ryd( 2p) 0.00001 2.33161 49 H 6 py Ryd( 2p) 0.00029 2.90375 50 H 6 pz Ryd( 2p) 0.00008 2.33620 51 H 7 S Val( 1S) 1.05827 0.04387 52 H 7 S Ryd( 2S) 0.00014 0.80212 53 H 7 px Ryd( 2p) 0.00022 2.76071 54 H 7 py Ryd( 2p) 0.00008 2.47464 55 H 7 pz Ryd( 2p) 0.00008 2.33620 56 H 8 S Val( 1S) 1.05827 0.04387 57 H 8 S Ryd( 2S) 0.00014 0.80212 58 H 8 px Ryd( 2p) 0.00022 2.76071 59 H 8 py Ryd( 2p) 0.00008 2.47464 60 H 8 pz Ryd( 2p) 0.00008 2.33620 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96209 1.99973 5.95417 0.00819 7.96209 B 2 -0.17048 1.99948 3.16408 0.00692 5.17048 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 H 7 -0.05879 0.00000 1.05827 0.00052 1.05879 H 8 -0.05879 0.00000 1.05827 0.00052 1.05879 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) B 2 [core]2S( 0.85)2p( 2.31) H 3 1S( 0.56) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99381) BD ( 1) N 1 - B 2 ( 81.89%) 0.9049* N 1 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4256* B 2 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 2. (1.99648) BD ( 1) N 1 - H 3 ( 72.14%) 0.8494* N 1 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 3. (1.99648) BD ( 1) N 1 - H 4 ( 72.14%) 0.8494* N 1 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 4. (1.99648) BD ( 1) N 1 - H 5 ( 72.14%) 0.8494* N 1 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 5. (1.99085) BD ( 1) B 2 - H 6 ( 46.87%) 0.6846* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 6. (1.99085) BD ( 1) B 2 - H 7 ( 46.87%) 0.6846* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 7. (1.99085) BD ( 1) B 2 - H 8 ( 46.87%) 0.6846* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 53.13%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 8. (1.99973) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00048) RY*( 1) N 1 s( 59.91%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 12. (0.00032) RY*( 3) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 14. (0.00000) RY*( 5) N 1 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 19. (0.00000) RY*(10) N 1 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 20. (0.00100) RY*( 1) B 2 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 0.0000 21. (0.00100) RY*( 2) B 2 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 22. (0.00067) RY*( 3) B 2 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 23. (0.00002) RY*( 4) B 2 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 24. (0.00000) RY*( 5) B 2 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 25. (0.00000) RY*( 6) B 2 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 26. (0.00000) RY*( 7) B 2 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 27. (0.00000) RY*( 8) B 2 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 28. (0.00000) RY*( 9) B 2 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 29. (0.00000) RY*(10) B 2 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 30. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 -0.0415 0.2941 31. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0000 0.1385 -0.9448 33. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 34. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0359 0.0207 0.2941 35. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 36. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1199 -0.0692 -0.9448 37. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 38. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 0.0207 0.2941 39. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 40. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1199 -0.0692 -0.9448 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0343 0.1384 43. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.14%)p99.99( 99.86%) 45. (0.00001) RY*( 4) H 6 s( 1.92%)p50.96( 98.08%) 46. (0.00014) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 0.0172 0.1384 47. (0.00001) RY*( 2) H 7 s( 0.11%)p99.99( 99.89%) 48. (0.00001) RY*( 3) H 7 s( 0.04%)p99.99( 99.96%) 49. (0.00001) RY*( 4) H 7 s( 1.92%)p50.96( 98.08%) 50. (0.00014) RY*( 1) H 8 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 0.0172 0.1384 51. (0.00001) RY*( 2) H 8 s( 0.11%)p99.99( 99.89%) 52. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 53. (0.00001) RY*( 4) H 8 s( 1.92%)p50.96( 98.08%) 54. (0.00526) BD*( 1) N 1 - B 2 ( 18.11%) 0.4256* N 1 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 2 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 55. (0.00812) BD*( 1) N 1 - H 3 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0000 0.0000 -0.8160 -0.0146 -0.3435 -0.0045 0.0000 0.0000 -0.0199 0.0114 0.0021 ( 72.14%) -0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0049 56. (0.00812) BD*( 1) N 1 - H 4 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.7067 -0.0126 -0.4080 -0.0073 0.3435 0.0045 0.0098 -0.0172 -0.0099 0.0057 -0.0021 ( 72.14%) -0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0049 57. (0.00812) BD*( 1) N 1 - H 5 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.7067 -0.0126 0.4080 0.0073 -0.3435 -0.0045 0.0098 -0.0172 0.0099 -0.0057 0.0021 ( 72.14%) -0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0049 58. (0.00206) BD*( 1) B 2 - H 6 ( 53.13%) 0.7289* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.87%) -0.6846* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 59. (0.00206) BD*( 1) B 2 - H 7 ( 53.13%) 0.7289* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 60. (0.00206) BD*( 1) B 2 - H 8 ( 53.13%) 0.7289* B 2 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 46.87%) -0.6846* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) N 1 - H 3 69.0 90.0 67.3 90.0 1.7 -- -- -- 3. BD ( 1) N 1 - H 4 69.0 210.0 67.3 210.0 1.7 -- -- -- 4. BD ( 1) N 1 - H 5 69.0 330.0 67.3 330.0 1.7 -- -- -- 5. BD ( 1) B 2 - H 6 104.6 270.0 106.6 270.0 2.0 -- -- -- 6. BD ( 1) B 2 - H 7 104.6 150.0 106.6 150.0 2.0 -- -- -- 7. BD ( 1) B 2 - H 8 104.6 30.0 106.6 30.0 2.0 -- -- -- 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 / 30. RY*( 1) H 3 0.73 1.32 0.028 1. BD ( 1) N 1 - B 2 / 34. RY*( 1) H 4 0.73 1.32 0.028 1. BD ( 1) N 1 - B 2 / 38. RY*( 1) H 5 0.73 1.32 0.028 1. BD ( 1) N 1 - B 2 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 1. BD ( 1) N 1 - B 2 / 56. BD*( 1) N 1 - H 4 1.47 1.02 0.035 1. BD ( 1) N 1 - B 2 / 57. BD*( 1) N 1 - H 5 1.47 1.02 0.035 2. BD ( 1) N 1 - H 3 / 21. RY*( 2) B 2 0.52 1.22 0.023 2. BD ( 1) N 1 - H 3 / 54. BD*( 1) N 1 - B 2 0.81 0.94 0.025 3. BD ( 1) N 1 - H 4 / 54. BD*( 1) N 1 - B 2 0.81 0.94 0.025 4. BD ( 1) N 1 - H 5 / 54. BD*( 1) N 1 - B 2 0.81 0.94 0.025 5. BD ( 1) B 2 - H 6 / 54. BD*( 1) N 1 - B 2 0.54 0.61 0.016 5. BD ( 1) B 2 - H 6 / 55. BD*( 1) N 1 - H 3 2.15 0.76 0.036 6. BD ( 1) B 2 - H 7 / 54. BD*( 1) N 1 - B 2 0.54 0.61 0.016 6. BD ( 1) B 2 - H 7 / 57. BD*( 1) N 1 - H 5 2.15 0.76 0.036 7. BD ( 1) B 2 - H 8 / 54. BD*( 1) N 1 - B 2 0.54 0.61 0.016 7. BD ( 1) B 2 - H 8 / 56. BD*( 1) N 1 - H 4 2.15 0.76 0.036 8. CR ( 1) N 1 / 22. RY*( 3) B 2 0.92 14.87 0.104 8. CR ( 1) N 1 / 54. BD*( 1) N 1 - B 2 0.51 14.53 0.077 9. CR ( 1) B 2 / 54. BD*( 1) N 1 - B 2 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - B 2 1.99381 -0.59796 55(g),56(g),57(g),30(v) 34(v),38(v) 2. BD ( 1) N 1 - H 3 1.99648 -0.67477 54(g),21(v) 3. BD ( 1) N 1 - H 4 1.99648 -0.67477 54(g) 4. BD ( 1) N 1 - H 5 1.99648 -0.67477 54(g) 5. BD ( 1) B 2 - H 6 1.99085 -0.33981 55(v),54(g) 6. BD ( 1) B 2 - H 7 1.99085 -0.33981 57(v),54(g) 7. BD ( 1) B 2 - H 8 1.99085 -0.33981 56(v),54(g) 8. CR ( 1) N 1 1.99973 -14.26075 22(v),54(g) 9. CR ( 1) B 2 1.99947 -6.58909 54(g) 10. RY*( 1) N 1 0.00048 1.25772 11. RY*( 2) N 1 0.00032 2.28893 12. RY*( 3) N 1 0.00032 2.28893 13. RY*( 4) N 1 0.00003 0.95482 14. RY*( 5) N 1 0.00000 3.82321 15. RY*( 6) N 1 0.00000 2.25286 16. RY*( 7) N 1 0.00000 0.76437 17. RY*( 8) N 1 0.00000 0.76597 18. RY*( 9) N 1 0.00000 2.25126 19. RY*( 10) N 1 0.00000 2.29889 20. RY*( 1) B 2 0.00100 0.54823 21. RY*( 2) B 2 0.00100 0.54823 22. RY*( 3) B 2 0.00067 0.60728 23. RY*( 4) B 2 0.00002 0.82441 24. RY*( 5) B 2 0.00000 3.51455 25. RY*( 6) B 2 0.00000 1.95200 26. RY*( 7) B 2 0.00000 1.63078 27. RY*( 8) B 2 0.00000 1.63810 28. RY*( 9) B 2 0.00000 1.94468 29. RY*( 10) B 2 0.00000 1.83580 30. RY*( 1) H 3 0.00119 0.71997 31. RY*( 2) H 3 0.00022 2.29792 32. RY*( 3) H 3 0.00021 2.15139 33. RY*( 4) H 3 0.00001 2.96011 34. RY*( 1) H 4 0.00119 0.71997 35. RY*( 2) H 4 0.00022 2.29792 36. RY*( 3) H 4 0.00021 2.15139 37. RY*( 4) H 4 0.00001 2.96011 38. RY*( 1) H 5 0.00119 0.71997 39. RY*( 2) H 5 0.00022 2.29792 40. RY*( 3) H 5 0.00021 2.15139 41. RY*( 4) H 5 0.00001 2.96011 42. RY*( 1) H 6 0.00014 0.83238 43. RY*( 2) H 6 0.00001 2.33161 44. RY*( 3) H 6 0.00001 2.90612 45. RY*( 4) H 6 0.00001 2.30137 46. RY*( 1) H 7 0.00014 0.83238 47. RY*( 2) H 7 0.00001 2.76259 48. RY*( 3) H 7 0.00001 2.47513 49. RY*( 4) H 7 0.00001 2.30137 50. RY*( 1) H 8 0.00014 0.83238 51. RY*( 2) H 8 0.00001 2.76259 52. RY*( 3) H 8 0.00001 2.47513 53. RY*( 4) H 8 0.00001 2.30137 54. BD*( 1) N 1 - B 2 0.00526 0.26753 55. BD*( 1) N 1 - H 3 0.00812 0.41800 56. BD*( 1) N 1 - H 4 0.00812 0.41800 57. BD*( 1) N 1 - H 5 0.00812 0.41800 58. BD*( 1) B 2 - H 6 0.00206 0.48687 59. BD*( 1) B 2 - H 7 0.00206 0.48687 60. BD*( 1) B 2 - H 8 0.00206 0.48687 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0615 -0.0457 -0.0066 21.6788 21.6847 40.5419 Low frequencies --- 266.0173 632.3610 640.1362 Diagonal vibrational polarizability: 2.5455958 2.5456135 5.0198679 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 A2 A1 E Frequencies -- 266.0016 632.3610 640.1360 Red. masses -- 1.0078 4.9952 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9882 3.5392 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 2 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 3 1 0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 4 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 5 1 -0.22 -0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 6 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 7 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 8 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 4 5 6 E E E Frequencies -- 640.1365 1069.4808 1069.4823 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5368 40.5370 40.5393 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 5 0.03 0.00 0.00 0.00 -0.14 0.00 -0.14 0.00 0.00 3 1 -0.21 0.00 0.00 0.00 -0.07 0.45 -0.13 0.00 0.00 4 1 -0.18 0.02 -0.51 0.03 -0.11 -0.22 -0.08 0.03 -0.39 5 1 -0.18 -0.02 0.51 -0.03 -0.11 -0.22 -0.08 -0.03 0.39 6 1 -0.15 0.00 0.00 0.00 0.04 -0.63 0.17 0.00 0.00 7 1 -0.12 -0.02 0.40 0.06 0.14 0.31 0.07 0.06 -0.54 8 1 -0.12 0.02 -0.40 -0.06 0.14 0.31 0.07 -0.06 0.54 7 8 9 A1 E E Frequencies -- 1196.7331 1203.6028 1203.6029 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9958 3.4956 3.4963 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 2 5 0.00 0.00 0.11 -0.07 0.00 0.00 0.00 0.07 0.00 3 1 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 4 1 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 0.01 -0.01 5 1 0.00 0.00 0.02 0.00 -0.01 -0.02 0.01 0.01 -0.01 6 1 0.00 0.17 -0.55 0.75 0.00 0.00 0.00 0.13 -0.28 7 1 0.15 -0.09 -0.55 0.09 0.38 0.24 -0.38 -0.53 0.14 8 1 -0.15 -0.09 -0.55 0.09 -0.38 -0.24 0.38 -0.53 0.14 10 11 12 A1 E E Frequencies -- 1330.1449 1676.6341 1676.6346 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6182 27.5370 27.5372 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 0.06 0.00 2 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.21 -0.53 0.75 0.00 0.00 0.00 0.15 -0.29 4 1 -0.18 -0.11 -0.53 0.08 -0.39 -0.25 0.39 -0.52 0.14 5 1 0.18 -0.11 -0.53 0.08 0.39 0.25 -0.39 -0.52 0.14 6 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 13 14 15 A1 E E Frequencies -- 2470.3839 2530.4038 2530.4041 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2162 4.2162 IR Inten -- 67.2646 231.3404 231.3157 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 0.00 0.00 -0.04 0.10 0.00 0.00 0.00 0.10 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.56 0.15 0.01 0.00 0.00 0.00 -0.78 -0.22 7 1 0.48 -0.28 0.15 -0.58 0.35 -0.19 0.35 -0.18 0.11 8 1 -0.48 -0.28 0.15 -0.58 -0.35 0.19 -0.35 -0.18 0.11 16 17 18 A1 E E Frequencies -- 3462.5239 3579.3932 3579.3935 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2438 8.2438 IR Inten -- 2.5084 27.9208 27.9209 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 -0.08 0.00 0.08 0.00 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.55 0.18 0.00 0.76 0.28 0.02 0.00 0.00 4 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 -0.57 -0.34 0.25 5 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 -0.57 0.34 -0.25 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56487 103.13249 103.13249 X 0.00000 0.72372 -0.69010 Y 0.00000 0.69010 0.72372 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46838 17.49925 17.49925 Zero-point vibrational energy 183970.4 (Joules/Mol) 43.96999 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.72 909.83 921.01 921.01 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.78 2412.30 2412.30 3554.33 3640.68 3640.68 4981.79 5149.94 5149.94 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.091 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125945D-21 -21.899820 -50.426199 Total V=0 0.213976D+11 10.330365 23.786545 Vib (Bot) 0.959752D-32 -32.017841 -73.723804 Vib (Bot) 1 0.728015D+00 -0.137860 -0.317434 Vib (V=0) 0.163059D+01 0.212344 0.488940 Vib (V=0) 1 0.138318D+01 0.140878 0.324384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192876D+04 3.285278 7.564632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000085914 2 5 0.000000000 0.000000000 0.000042685 3 1 0.000000000 -0.000102194 0.000059195 4 1 -0.000088502 0.000051097 0.000059195 5 1 0.000088502 0.000051097 0.000059195 6 1 0.000000000 0.000113978 -0.000044786 7 1 -0.000098708 -0.000056989 -0.000044786 8 1 0.000098708 -0.000056989 -0.000044786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113978 RMS 0.000063258 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 --- 0.00270 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30435 0.50811 0.50811 Eigenvalues --- 0.61184 0.94698 0.94698 Angle between quadratic step and forces= 48.49 degrees. ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 5. TrRot= 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.38189 -0.00009 0.00000 0.00021 0.00021 -1.38169 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.77030 0.00004 0.00000 -0.00033 -0.00034 1.76996 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.79667 -0.00010 0.00000 -0.00014 -0.00014 1.79654 Z3 -2.07265 0.00006 0.00000 0.00063 0.00062 -2.07203 X4 1.55596 -0.00009 0.00000 -0.00012 -0.00012 1.55585 Y4 -0.89834 0.00005 0.00000 0.00007 0.00007 -0.89827 Z4 -2.07265 0.00006 0.00000 0.00063 0.00062 -2.07203 X5 -1.55596 0.00009 0.00000 0.00012 0.00012 -1.55585 Y5 -0.89834 0.00005 0.00000 0.00007 0.00007 -0.89827 Z5 -2.07265 0.00006 0.00000 0.00063 0.00062 -2.07203 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.21285 0.00011 0.00000 0.00047 0.00047 -2.21238 Z6 2.34656 -0.00004 0.00000 -0.00057 -0.00058 2.34598 X7 1.91638 -0.00010 0.00000 -0.00041 -0.00041 1.91597 Y7 1.10642 -0.00006 0.00000 -0.00023 -0.00023 1.10619 Z7 2.34656 -0.00004 0.00000 -0.00057 -0.00058 2.34598 X8 -1.91638 0.00010 0.00000 0.00041 0.00041 -1.91597 Y8 1.10642 -0.00006 0.00000 -0.00023 -0.00023 1.10619 Z8 2.34656 -0.00004 0.00000 -0.00057 -0.00058 2.34598 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.787352D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-037|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CG141 7|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 Freq + MOs||0,1|N,0.,0.0000000006,-0.73126678|B,0.,0.00000 00006,0.93680122|H,-0.0000000036,0.95075776,-1.09680169|H,0.8233803743 ,-0.4753788761,-1.09680169|H,-0.8233803707,-0.4753788822,-1.09680169|H ,0.0000000044,-1.17098731,1.24174511|H,1.0141047563,0.5854936596,1.241 74511|H,-1.0141047606,0.585493652,1.24174511||Version=EM64W-G09RevD.01 |State=1-A1|HF=-83.2246901|RMSD=5.646e-009|RMSF=6.326e-005|ZeroPoint=0 .0700706|Thermal=0.07391|Dipole=0.,0.,-2.1894996|DipoleDeriv=-0.198609 ,0.,0.,0.,-0.198646,-0.0000123,0.,0.0000203,-0.6926988,0.3996773,0.,0. ,0.,0.3996415,-0.000049,0.,-0.0000684,0.7839932,0.2038038,0.,0.,0.,0.1 719045,0.0372333,0.,0.0605662,0.1660217,0.1798794,0.0138115,0.032243,0 .0138112,0.1958299,-0.0186142,0.0524421,-0.0302779,0.1660347,0.1798794 ,-0.0138115,-0.032243,-0.0138112,0.1958299,-0.0186142,-0.0524421,-0.03 02779,0.1660347,-0.1045757,0.,0.,0.,-0.4051385,0.0880629,0.,-0.0138292 ,-0.1964934,-0.3300127,-0.1301379,-0.076241,-0.1301505,-0.179714,-0.04 40186,0.0119892,0.0069214,-0.1964762,-0.3300128,0.1301379,0.076241,0.1 301505,-0.179714,-0.0440186,-0.0119892,0.0069214,-0.1964762|Polar=24.1 104786,0.,24.1097704,0.,-0.0004386,22.9538707|PG=C03V [C3(B1N1),3SGV(H 2)]|NImag=0||0.71363141,0.,0.71363046,0.,-0.00000242,0.35757083,-0.053 37077,0.,0.,0.39524171,0.,-0.05336902,-0.00000215,0.,0.39524170,0.,0.0 0000275,-0.05660988,0.,0.00000052,0.19710027,-0.06395534,0.,0.,0.00072 516,0.,0.,0.05922790,0.,-0.37701363,0.11174191,0.,0.00197222,0.0026972 4,0.,0.40261277,0.,0.14015877,-0.08618672,0.,0.02324827,-0.00485073,0. ,-0.12829746,0.08775563,-0.29874956,0.13555827,0.09677109,0.00166072,- 0.00054013,0.00233583,0.00221268,-0.00281936,-0.00036046,0.31676655,0. 13555858,-0.14222019,-0.05587073,-0.00054017,0.00103699,-0.00134866,0. 03194792,-0.01460470,-0.01583248,-0.14869001,0.14507411,0.12138065,-0. 07007909,-0.08618666,0.02013346,-0.01162415,-0.00485039,-0.01389156,0. 00760407,0.00306001,-0.11110886,0.06414873,0.08775563,-0.29874956,-0.1 3555827,-0.09677109,0.00166072,0.00054013,-0.00233583,0.00221268,0.002 81936,0.00036046,-0.02301339,-0.01738364,-0.01353110,0.31676655,-0.135 55858,-0.14222020,-0.05587073,0.00054017,0.00103699,-0.00134866,-0.031 94792,-0.01460470,-0.01583248,0.01738364,0.01062137,0.00822840,0.14869 001,0.14507412,-0.12138065,-0.07007909,-0.08618666,-0.02013346,-0.0116 2415,-0.00485039,0.01389156,0.00760407,0.00306001,0.01353110,0.0082284 0,0.00306001,0.11110886,0.06414873,0.08775563,0.00042222,0.,0.,-0.0364 2150,0.,0.,0.00081801,0.,0.,-0.00015663,-0.00017848,-0.00070881,-0.000 15663,0.00017848,0.00070881,0.03140449,0.,0.00037317,0.00156296,0.,-0. 19419111,0.04136091,0.,0.00165453,-0.00131832,-0.00034590,-0.00047215, 0.00089835,0.00034590,-0.00047215,0.00089835,0.,0.20892970,0.,0.025464 77,-0.01413303,0.,0.03297143,-0.04198092,0.,-0.00002855,-0.00667788,-0 .00057087,0.00033211,0.00191972,0.00057087,0.00033211,0.00191972,0.,-0 .04801568,0.05021871,0.00038586,-0.00002170,-0.00135248,-0.15474849,-0 .06831645,-0.03582137,-0.00062034,0.00007818,-0.00042359,-0.00016620,- 0.00035143,-0.00113240,0.00144540,0.00036222,0.00114170,0.00204493,-0. 00091787,0.00052877,0.16454839,-0.00002132,0.00040997,-0.00078057,-0.0 6831639,-0.07586393,-0.02068123,-0.00008924,-0.00000844,-0.00106302,-0 .00018401,-0.00046258,0.00016467,0.00036222,0.00102714,0.00065916,-0.0 1632614,-0.00791091,-0.00552819,0.07687067,0.07578579,-0.02205341,-0.0 1273276,-0.01413351,-0.02855361,-0.01648529,-0.04198012,-0.00000218,-0 .00066045,0.00191972,-0.00057305,0.00032833,0.00191972,0.00002472,0.00 001427,-0.00667788,0.00505194,0.00230617,0.00436696,0.04158279,0.02400 784,0.05021871,0.00038586,0.00002170,0.00135248,-0.15474849,0.06831645 ,0.03582137,-0.00062034,-0.00007818,0.00042359,0.00144540,-0.00036222, -0.00114170,-0.00016620,0.00035143,0.00113240,0.00204492,0.00091787,-0 .00052877,-0.01288883,0.00770414,0.00452317,0.16454840,0.00002132,0.00 040997,-0.00078057,0.06831639,-0.07586393,-0.02068123,0.00008924,-0.00 000844,-0.00106302,-0.00036222,0.00102714,0.00065916,0.00018401,-0.000 46258,0.00016467,0.01632614,-0.00791091,-0.00552819,-0.00770414,0.0070 2284,0.00322203,-0.07687067,0.07578579,0.02205341,-0.01273276,-0.01413 351,0.02855361,-0.01648529,-0.04198012,0.00000218,-0.00066045,0.001919 72,-0.00002472,0.00001427,-0.00667788,0.00057305,0.00032833,0.00191972 ,-0.00505194,0.00230617,0.00436696,-0.00452317,0.00322203,0.00436696,- 0.04158279,0.02400784,0.05021871||0.,0.,0.00008591,0.,0.,-0.00004268,0 .,0.00010219,-0.00005920,0.00008850,-0.00005110,-0.00005920,-0.0000885 0,-0.00005110,-0.00005920,0.,-0.00011398,0.00004479,0.00009871,0.00005 699,0.00004479,-0.00009871,0.00005699,0.00004479|||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 17:01:18 2019.