Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pg1616\2ndyearlab\PG_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 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93712 H 0.7896 0.86431 -1.24166 H 0.35371 -1.11597 -1.24166 N 0. 0. 0.73145 H -0.64159 -0.70151 1.09679 H 0.92832 -0.20488 1.09679 H -1.14331 0.25166 -1.24166 H -0.28673 0.90639 1.09679 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 5 0 0.000000 0.000000 -0.937118 2 1 0 0.789599 0.864307 -1.241659 3 1 0 0.353712 -1.115966 -1.241659 4 7 0 0.000000 0.000000 0.731454 5 1 0 -0.641594 -0.701506 1.096794 6 1 0 0.928319 -0.204884 1.096794 7 1 0 -1.143311 0.251659 -1.241659 8 1 0 -0.286725 0.906390 1.096794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209644 0.000000 3 H 1.209644 2.027678 0.000000 4 N 1.668572 2.294269 2.294268 0.000000 5 H 2.245117 3.157285 2.575029 1.018443 0.000000 6 H 2.245117 2.575029 2.574608 1.018443 1.646590 7 H 1.209644 2.027678 2.027677 2.294268 2.574608 8 H 2.245117 2.574608 3.157285 1.018444 1.646591 6 7 8 6 H 0.000000 7 H 3.157284 0.000000 8 H 1.646591 2.575029 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 5 0 0.000000 0.000000 -0.937118 2 1 0 0.864307 -0.789599 -1.241659 3 1 0 -1.115966 -0.353712 -1.241659 4 7 0 0.000000 0.000000 0.731454 5 1 0 -0.701506 0.641594 1.096794 6 1 0 -0.204884 -0.928319 1.096794 7 1 0 0.251659 1.143311 -1.241659 8 1 0 0.906390 0.286725 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976114 17.4942319 17.4942319 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4356968593 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246897554 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 canonical form, NReq=2557799. 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= 2.27D-01 1.26D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.30D-03 1.22D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 4.40D-06 4.41D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 5.44D-09 1.84D-05. 10 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 2.95D-12 4.09D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 1.37D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 86 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66065 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69206 2.69206 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 1 1 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 2 2S -0.00017 0.05631 0.03779 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.01862 0.04356 4 2PY 0.00000 0.00000 0.00000 0.04356 0.01862 5 2PZ 0.00021 0.00146 0.04146 0.00000 0.00000 6 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00071 -0.00165 8 3PY 0.00000 0.00000 0.00000 -0.00165 -0.00070 9 3PZ -0.00024 -0.00134 -0.00933 0.00000 0.00000 10 4XX 0.00000 -0.00921 -0.00342 -0.00039 -0.00068 11 4YY 0.00000 -0.00921 -0.00342 0.00039 0.00068 12 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00079 -0.00045 14 4XZ 0.00000 0.00000 0.00000 -0.00287 0.00670 15 4YZ 0.00000 0.00000 0.00000 0.00670 0.00287 16 2 H 1S 0.00004 -0.00063 0.00783 -0.01837 0.00835 17 2S 0.00008 0.00507 0.00792 -0.01760 0.00800 18 3PX -0.00001 -0.00022 -0.00099 0.00055 0.00042 19 3PY 0.00001 0.00020 0.00090 0.00000 0.00073 20 3PZ -0.00002 0.00009 0.00083 -0.00054 0.00025 21 3 H 1S 0.00004 -0.00063 0.00783 0.00195 -0.02009 22 2S 0.00008 0.00507 0.00792 0.00187 -0.01924 23 3PX 0.00001 0.00028 0.00128 -0.00023 -0.00045 24 3PY 0.00000 0.00009 0.00040 0.00088 -0.00005 25 3PZ -0.00002 0.00009 0.00083 0.00006 -0.00059 26 4 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 27 2S 0.03475 0.00002 0.42799 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 -0.19451 0.45500 29 2PY 0.00000 0.00000 0.00000 0.45500 0.19451 30 2PZ 0.00085 0.00036 0.06398 0.00000 0.00000 31 3S 0.00450 0.00153 0.43477 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 -0.09948 0.23269 33 3PY 0.00000 0.00000 0.00000 0.23269 0.09948 34 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 35 4XX -0.00828 -0.00020 -0.00880 0.00612 0.01082 36 4YY -0.00828 -0.00020 -0.00880 -0.00612 -0.01082 37 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 -0.01249 0.00707 39 4XZ 0.00000 0.00000 0.00000 -0.00765 0.01789 40 4YZ 0.00000 0.00000 0.00000 0.01789 0.00765 41 5 H 1S 0.00022 0.00012 0.13834 0.24956 -0.11325 42 2S -0.00040 0.00134 0.01201 0.14076 -0.06387 43 3PX -0.00006 0.00010 0.01363 0.00968 0.00463 44 3PY 0.00005 -0.00009 -0.01246 -0.00203 0.01079 45 3PZ 0.00003 -0.00023 -0.00528 -0.00595 0.00270 46 6 H 1S 0.00022 0.00012 0.13834 -0.22285 -0.15950 47 2S -0.00040 0.00134 0.01201 -0.12570 -0.08996 48 3PX -0.00002 0.00003 0.00398 -0.00856 0.00850 49 3PY -0.00008 0.00013 0.01803 -0.00590 -0.00745 50 3PZ 0.00003 -0.00023 -0.00528 0.00532 0.00381 51 7 H 1S 0.00004 -0.00063 0.00783 0.01642 0.01174 52 2S 0.00008 0.00507 0.00792 0.01573 0.01124 53 3PX 0.00000 -0.00006 -0.00029 -0.00059 0.00067 54 3PY -0.00001 -0.00029 -0.00131 -0.00024 -0.00041 55 3PZ -0.00002 0.00009 0.00083 0.00048 0.00034 56 8 H 1S 0.00022 0.00012 0.13834 -0.02671 0.27275 57 2S -0.00040 0.00134 0.01201 -0.01506 0.15384 58 3PX 0.00008 -0.00013 -0.01761 -0.00279 -0.00923 59 3PY 0.00002 -0.00004 -0.00557 0.01183 -0.00168 60 3PZ 0.00003 -0.00023 -0.00528 0.00064 -0.00651 6 7 8 9 10 O O O O V Eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 0.02818 1 1 B 1S 0.16050 -0.09546 0.00000 0.00000 -0.01378 2 2S -0.24191 0.16409 0.00000 0.00000 0.01919 3 2PX 0.00000 0.00000 0.30455 0.21782 0.00000 4 2PY 0.00000 0.00000 0.21782 -0.30455 0.00000 5 2PZ -0.07388 -0.23486 0.00000 0.00000 -0.11819 6 3S -0.15369 0.13981 0.00000 0.00000 0.21185 7 3PX 0.00000 0.00000 0.12787 0.09146 0.00000 8 3PY 0.00000 0.00000 0.09146 -0.12787 0.00000 9 3PZ -0.01272 -0.05002 0.00000 0.00000 -0.22386 10 4XX 0.00310 0.01770 -0.02006 0.00620 -0.00123 11 4YY 0.00310 0.01770 0.02006 -0.00620 -0.00123 12 4ZZ -0.01024 -0.03163 0.00000 0.00000 -0.00570 13 4XY 0.00000 0.00000 -0.00716 -0.02316 0.00000 14 4XZ 0.00000 0.00000 -0.00485 -0.00347 0.00000 15 4YZ 0.00000 0.00000 -0.00347 0.00485 0.00000 16 2 H 1S -0.10033 0.13717 0.05659 0.26594 0.01758 17 2S -0.07606 0.14657 0.06620 0.31108 -0.10514 18 3PX 0.00541 -0.00442 0.00272 -0.00480 -0.00123 19 3PY -0.00494 0.00404 0.00470 0.00285 0.00112 20 3PZ -0.00295 -0.00066 0.00103 0.00484 -0.00460 21 3 H 1S -0.10033 0.13717 -0.25861 -0.08396 0.01758 22 2S -0.07606 0.14657 -0.30249 -0.09821 -0.10514 23 3PX -0.00698 0.00571 -0.00557 -0.00009 0.00159 24 3PY -0.00221 0.00181 -0.00001 -0.00544 0.00050 25 3PZ -0.00295 -0.00066 -0.00471 -0.00153 -0.00460 26 4 N 1S 0.01261 0.05034 0.00000 0.00000 -0.13143 27 2S -0.02573 -0.12067 0.00000 0.00000 0.19936 28 2PX 0.00000 0.00000 -0.05846 -0.04182 0.00000 29 2PY 0.00000 0.00000 -0.04182 0.05846 0.00000 30 2PZ 0.39083 0.38042 0.00000 0.00000 0.16033 31 3S -0.05274 -0.22901 0.00000 0.00000 1.77371 32 3PX 0.00000 0.00000 -0.01895 -0.01358 0.00001 33 3PY 0.00000 0.00000 -0.01358 0.01895 -0.00001 34 3PZ 0.24638 0.25635 0.00000 0.00000 0.30109 35 4XX 0.00143 -0.00034 -0.00529 0.00163 -0.04115 36 4YY 0.00143 -0.00034 0.00529 -0.00163 -0.04115 37 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02856 38 4XY 0.00000 0.00000 -0.00188 -0.00611 0.00000 39 4XZ 0.00000 0.00000 -0.01289 -0.00922 0.00000 40 4YZ 0.00000 0.00000 -0.00922 0.01290 0.00000 41 5 H 1S 0.06595 0.04114 0.01375 0.06477 -0.06477 42 2S 0.03290 0.06124 0.01447 0.06811 -0.84313 43 3PX 0.00452 0.00217 -0.00097 0.00103 0.00879 44 3PY -0.00413 -0.00198 -0.00140 -0.00046 -0.00804 45 3PZ 0.00819 0.00996 0.00047 0.00221 -0.00242 46 6 H 1S 0.06595 0.04114 0.04922 -0.04429 -0.06477 47 2S 0.03290 0.06124 0.05175 -0.04659 -0.84316 48 3PX 0.00132 0.00063 -0.00095 -0.00141 0.00257 49 3PY 0.00598 0.00287 0.00104 -0.00044 0.01163 50 3PZ 0.00819 0.00996 0.00168 -0.00151 -0.00242 51 7 H 1S -0.10033 0.13717 0.20201 -0.18198 0.01758 52 2S -0.07606 0.14657 0.23630 -0.21286 -0.10514 53 3PX 0.00157 -0.00129 0.00265 0.00474 -0.00036 54 3PY 0.00715 -0.00585 -0.00484 0.00279 -0.00163 55 3PZ -0.00295 -0.00066 0.00368 -0.00331 -0.00460 56 8 H 1S 0.06595 0.04114 -0.06296 -0.02048 -0.06477 57 2S 0.03290 0.06123 -0.06622 -0.02152 -0.84316 58 3PX -0.00583 -0.00280 0.00115 -0.00017 -0.01135 59 3PY -0.00185 -0.00089 -0.00019 0.00166 -0.00359 60 3PZ 0.00819 0.00996 -0.00215 -0.00070 -0.00242 11 12 13 14 15 V V V V V Eigenvalues -- 0.10590 0.10590 0.18556 0.22072 0.22072 1 1 B 1S 0.00000 0.00000 -0.03333 0.00000 0.00000 2 2S 0.00000 0.00000 0.02407 0.00000 0.00001 3 2PX -0.03236 -0.00075 0.00001 0.24789 -0.17355 4 2PY -0.00075 0.03236 0.00000 0.17354 0.24790 5 2PZ 0.00000 0.00000 0.36119 -0.00001 0.00001 6 3S 0.00000 0.00000 0.17167 0.00009 -0.00004 7 3PX 0.14093 0.00401 0.00006 1.55190 -1.08678 8 3PY 0.00400 -0.14092 -0.00001 1.08679 1.55189 9 3PZ -0.00001 -0.00001 1.36168 -0.00003 0.00003 10 4XX 0.00259 -0.00322 0.01404 0.01601 0.00513 11 4YY -0.00259 0.00322 0.01404 -0.01601 -0.00513 12 4ZZ 0.00000 0.00000 -0.00819 0.00000 0.00000 13 4XY 0.00372 0.00299 0.00000 0.00592 -0.01849 14 4XZ -0.00616 -0.00016 0.00000 0.01165 -0.00815 15 4YZ -0.00016 0.00616 0.00000 0.00815 0.01165 16 2 H 1S 0.00521 0.00499 0.04527 -0.02269 0.10165 17 2S -0.01983 -0.01960 0.31294 -0.41308 1.85024 18 3PX 0.00123 -0.00083 0.00288 0.01135 0.00256 19 3PY 0.00090 -0.00134 -0.00263 0.01244 0.00275 20 3PZ -0.00258 -0.00248 0.01322 0.00004 -0.00016 21 3 H 1S -0.00693 0.00202 0.04528 0.09938 -0.03117 22 2S 0.02688 -0.00737 0.31304 1.80882 -0.56739 23 3PX 0.00056 0.00052 -0.00372 -0.00159 -0.00497 24 3PY -0.00045 -0.00201 -0.00118 0.00491 0.01569 25 3PZ 0.00344 -0.00099 0.01322 -0.00016 0.00005 26 4 N 1S 0.00000 0.00000 0.02415 0.00000 0.00000 27 2S 0.00000 0.00000 -0.04950 0.00000 0.00000 28 2PX -0.41451 -0.01048 0.00000 -0.00434 0.00325 29 2PY -0.01048 0.41451 0.00000 -0.00325 -0.00434 30 2PZ 0.00000 0.00000 0.33398 0.00000 0.00001 31 3S 0.00001 0.00001 -0.17843 -0.00001 0.00001 32 3PX -0.99875 -0.02531 -0.00001 -0.15811 0.11102 33 3PY -0.02531 0.99875 0.00000 -0.11102 -0.15811 34 3PZ 0.00000 0.00000 0.80227 0.00000 0.00001 35 4XX 0.00786 -0.00978 -0.00653 -0.00172 -0.00054 36 4YY -0.00786 0.00978 -0.00653 0.00172 0.00053 37 4ZZ 0.00000 0.00000 0.03142 0.00000 0.00000 38 4XY 0.01129 0.00907 0.00000 -0.00062 0.00199 39 4XZ 0.00068 0.00001 0.00000 -0.02910 0.02037 40 4YZ 0.00001 -0.00068 0.00000 -0.02037 -0.02911 41 5 H 1S -0.09993 -0.09614 -0.04234 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3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S -0.00010 -0.00300 0.00000 0.00001 0.00000 52 2S -0.00300 -0.01433 0.00001 0.00017 0.00000 53 3PX 0.00001 0.00015 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 57 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 4 N 1S 2.05991 27 2S -0.02646 0.39921 28 2PX 0.00000 0.00000 0.50006 29 2PY 0.00000 0.00000 0.00000 0.50006 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.60312 31 3S -0.03326 0.33382 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.20268 35 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 36 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 37 4ZZ -0.00064 -0.00616 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00171 0.02711 0.04624 0.03868 0.01169 42 2S 0.00010 -0.00263 0.01614 0.01350 0.00516 43 3PX -0.00019 0.00240 -0.00005 0.00249 0.00091 44 3PY -0.00016 0.00201 0.00249 -0.00015 0.00076 45 3PZ -0.00006 0.00084 0.00059 0.00050 0.00105 46 6 H 1S -0.00171 0.02711 0.00394 0.08097 0.01169 47 2S 0.00010 -0.00263 0.00138 0.02827 0.00516 48 3PX -0.00002 0.00020 0.00142 0.00044 0.00008 49 3PY -0.00034 0.00421 0.00044 0.00246 0.00159 50 3PZ -0.00006 0.00084 0.00005 0.00104 0.00105 51 7 H 1S 0.00000 -0.00003 0.00000 -0.00003 -0.00007 52 2S 0.00007 -0.00142 -0.00004 -0.00074 -0.00260 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 -0.00171 0.02711 0.07719 0.00772 0.01169 57 2S 0.00010 -0.00263 0.02695 0.00270 0.00516 58 3PX -0.00032 0.00401 0.00203 0.00083 0.00151 59 3PY -0.00003 0.00040 0.00083 0.00108 0.00015 60 3PZ -0.00006 0.00084 0.00099 0.00010 0.00105 31 32 33 34 35 31 3S 0.48855 32 3PX 0.00000 0.12917 33 3PY 0.00000 0.00000 0.12917 34 3PZ 0.00000 0.00000 0.00000 0.25371 35 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 36 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 37 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03830 0.03988 0.03336 0.01178 -0.00051 42 2S -0.01480 0.02227 0.01863 0.00928 0.00011 43 3PX 0.00152 0.00002 0.00076 0.00031 0.00000 44 3PY 0.00128 0.00076 0.00014 0.00026 -0.00013 45 3PZ 0.00077 0.00019 0.00015 0.00178 -0.00002 46 6 H 1S 0.03830 0.00340 0.06983 0.01178 -0.00144 47 2S -0.01480 0.00190 0.03901 0.00928 -0.00165 48 3PX 0.00013 0.00131 0.00013 0.00003 0.00000 49 3PY 0.00267 0.00013 0.00010 0.00054 -0.00009 50 3PZ 0.00077 0.00002 0.00032 0.00178 -0.00001 51 7 H 1S -0.00159 -0.00001 -0.00013 -0.00194 0.00000 52 2S -0.00920 -0.00004 -0.00075 -0.00993 -0.00016 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY -0.00001 0.00000 0.00000 0.00002 0.00000 55 3PZ 0.00004 0.00000 0.00000 0.00011 0.00000 56 8 H 1S 0.03830 0.06657 0.00666 0.01178 0.00169 57 2S -0.01480 0.03718 0.00372 0.00928 0.00158 58 3PX 0.00255 0.00004 0.00025 0.00051 -0.00001 59 3PY 0.00025 0.00025 0.00113 0.00005 -0.00004 60 3PZ 0.00077 0.00031 0.00003 0.00178 0.00000 36 37 38 39 40 36 4YY 0.00067 37 4ZZ 0.00009 0.00051 38 4XY 0.00000 0.00000 0.00049 39 4XZ 0.00000 0.00000 0.00000 0.00126 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 41 5 H 1S -0.00085 -0.00032 0.00240 0.00148 0.00124 42 2S -0.00023 0.00036 0.00030 0.00020 0.00016 43 3PX -0.00013 -0.00003 0.00003 0.00000 0.00009 44 3PY 0.00000 -0.00003 0.00002 0.00009 0.00000 45 3PZ -0.00002 0.00001 0.00003 -0.00002 -0.00002 46 6 H 1S 0.00205 -0.00032 0.00043 0.00013 0.00260 47 2S 0.00178 0.00036 0.00005 0.00002 0.00034 48 3PX -0.00002 0.00000 -0.00010 0.00005 0.00002 49 3PY -0.00002 -0.00005 0.00001 0.00002 0.00008 50 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00003 51 7 H 1S 0.00000 0.00002 0.00000 0.00000 0.00004 52 2S 0.00014 0.00030 0.00001 0.00002 0.00034 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 -0.00146 -0.00032 0.00080 0.00248 0.00025 57 2S -0.00151 0.00036 0.00010 0.00033 0.00003 58 3PX -0.00010 -0.00005 0.00001 0.00007 0.00003 59 3PY 0.00000 -0.00001 -0.00008 0.00003 0.00004 60 3PZ -0.00002 0.00001 0.00001 -0.00003 0.00000 41 42 43 44 45 41 5 H 1S 0.20934 42 2S 0.07020 0.06744 43 3PX 0.00000 0.00000 0.00066 44 3PY 0.00000 0.00000 0.00000 0.00060 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 46 6 H 1S -0.00092 -0.00633 -0.00002 0.00024 0.00000 47 2S -0.00633 -0.00860 -0.00009 0.00026 0.00000 48 3PX 0.00006 0.00012 0.00000 0.00000 0.00000 49 3PY 0.00017 0.00005 0.00001 0.00003 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 0.00000 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 -0.00092 -0.00633 0.00024 -0.00002 0.00000 57 2S -0.00633 -0.00860 0.00024 -0.00007 0.00000 58 3PX 0.00019 0.00008 0.00003 0.00000 0.00000 59 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.07020 0.06744 48 3PX 0.00000 0.00000 0.00033 49 3PY 0.00000 0.00000 0.00000 0.00092 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 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 -0.00092 -0.00633 0.00017 0.00006 0.00000 57 2S -0.00633 -0.00860 0.00026 -0.00009 0.00000 58 3PX 0.00004 -0.00011 0.00001 0.00001 0.00000 59 3PY 0.00019 0.00028 0.00001 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20656 52 2S 0.15096 0.25776 53 3PX 0.00000 0.00000 0.00007 54 3PY 0.00000 0.00000 0.00000 0.00024 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20934 57 2S 0.07020 0.06744 58 3PX 0.00000 0.00000 0.00089 59 3PY 0.00000 0.00000 0.00000 0.00036 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 B 1S 1.99158 2 2S 0.51494 3 2PX 0.60256 4 2PY 0.60256 5 2PZ 0.31499 6 3S 0.33502 7 3PX 0.25523 8 3PY 0.25523 9 3PZ 0.04279 10 4XX 0.01262 11 4YY 0.01262 12 4ZZ 0.00900 13 4XY 0.00959 14 4XZ 0.00280 15 4YZ 0.00280 16 2 H 1S 0.52257 17 2S 0.58870 18 3PX 0.00247 19 3PY 0.00224 20 3PZ 0.00090 21 3 H 1S 0.52257 22 2S 0.58870 23 3PX 0.00340 24 3PY 0.00131 25 3PZ 0.00090 26 4 N 1S 1.99170 27 2S 0.78800 28 2PX 0.80882 29 2PY 0.80882 30 2PZ 0.92308 31 3S 0.84750 32 3PX 0.43249 33 3PY 0.43249 34 3PZ 0.57311 35 4XX -0.01099 36 4YY -0.01099 37 4ZZ -0.01310 38 4XY 0.00459 39 4XZ 0.00812 40 4YZ 0.00812 41 5 H 1S 0.50810 42 2S 0.16567 43 3PX 0.00911 44 3PY 0.00830 45 3PZ 0.00657 46 6 H 1S 0.50810 47 2S 0.16567 48 3PX 0.00459 49 3PY 0.01282 50 3PZ 0.00657 51 7 H 1S 0.52257 52 2S 0.58870 53 3PX 0.00119 54 3PY 0.00352 55 3PZ 0.00090 56 8 H 1S 0.50810 57 2S 0.16567 58 3PX 0.01241 59 3PY 0.00499 60 3PZ 0.00657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581974 0.417399 0.417399 0.182708 -0.017515 -0.017515 2 H 0.417399 0.766604 -0.020047 -0.027544 0.003397 -0.001433 3 H 0.417399 -0.020047 0.766604 -0.027544 -0.001433 -0.001438 4 N 0.182708 -0.027544 -0.027544 6.476093 0.338528 0.338528 5 H -0.017515 0.003397 -0.001433 0.338528 0.418921 -0.021356 6 H -0.017515 -0.001433 -0.001438 0.338528 -0.021356 0.418921 7 H 0.417399 -0.020047 -0.020047 -0.027544 -0.001438 0.003397 8 H -0.017515 -0.001438 0.003397 0.338528 -0.021356 -0.021356 7 8 1 B 0.417399 -0.017515 2 H -0.020047 -0.001438 3 H -0.020047 0.003397 4 N -0.027544 0.338528 5 H -0.001438 -0.021356 6 H 0.003397 -0.021356 7 H 0.766604 -0.001433 8 H -0.001433 0.418921 Mulliken charges: 1 1 B 0.035664 2 H -0.116890 3 H -0.116890 4 N -0.591752 5 H 0.302253 6 H 0.302253 7 H -0.116890 8 H 0.302253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315006 4 N 0.315006 APT charges: 1 1 B 0.527746 2 H -0.235292 3 H -0.235304 4 N -0.363776 5 H 0.180656 6 H 0.180653 7 H -0.235309 8 H 0.180656 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178159 4 N 0.178190 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9642 YYY= -1.2653 ZZZ= 18.3852 XYY= -0.9642 XXY= 1.2653 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2798 YYYY= -34.2798 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= 0.4763 YYYX= 0.0000 YYYZ= -0.6231 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.6231 YYXZ= -0.4763 ZZXY= 0.0000 N-N= 4.043569685928D+01 E-N=-2.729595717800D+02 KE= 8.236793405645D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413329 21.956800 2 O -6.674570 10.799431 3 O -0.947368 1.854169 4 O -0.547841 1.348051 5 O -0.547840 1.348050 6 O -0.503706 1.215901 7 O -0.346798 1.214797 8 O -0.267058 0.723384 9 O -0.267057 0.723384 10 V 0.028180 1.063340 11 V 0.105902 1.055920 12 V 0.105903 1.055921 13 V 0.185558 1.079664 14 V 0.220717 0.666361 15 V 0.220719 0.666366 16 V 0.249632 1.206567 17 V 0.454919 1.389425 18 V 0.454920 1.389420 19 V 0.478558 1.641133 20 V 0.652905 1.724186 21 V 0.652906 1.724184 22 V 0.668656 2.061170 23 V 0.788763 2.226965 24 V 0.801461 2.818077 25 V 0.801462 2.818076 26 V 0.887455 2.303820 27 V 0.956722 2.076611 28 V 0.956723 2.076612 29 V 0.999635 2.325404 30 V 1.185005 2.115822 31 V 1.185006 2.115822 32 V 1.441458 2.589672 33 V 1.548930 2.505646 34 V 1.548930 2.505645 35 V 1.660654 2.851234 36 V 1.761034 2.730503 37 V 1.761035 2.730503 38 V 2.005247 2.906657 39 V 2.086551 2.772382 40 V 2.181207 3.442073 41 V 2.181208 3.442073 42 V 2.270516 3.109893 43 V 2.270517 3.109894 44 V 2.294332 3.614317 45 V 2.443379 3.302097 46 V 2.443379 3.302098 47 V 2.448021 3.174401 48 V 2.692063 3.490584 49 V 2.692064 3.490584 50 V 2.724538 3.721862 51 V 2.906838 3.974367 52 V 2.906839 3.974366 53 V 3.040986 4.392927 54 V 3.163946 5.630631 55 V 3.219346 4.595016 56 V 3.219347 4.595016 57 V 3.401977 5.213139 58 V 3.401979 5.213139 59 V 3.636839 7.739167 60 V 4.113465 9.216910 Total kinetic energy from orbitals= 8.236793405645D+01 Exact polarizability: 24.101 0.001 24.101 0.000 0.000 22.949 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 ******************************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 frequency 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 B 1 S Cor( 1S) 1.99948 -6.58890 2 B 1 S Val( 2S) 0.85096 0.04300 3 B 1 S Ryd( 3S) 0.00019 0.80537 4 B 1 S Ryd( 4S) 0.00001 3.57275 5 B 1 px Val( 2p) 0.95399 0.11568 6 B 1 px Ryd( 3p) 0.00097 0.44945 7 B 1 py Val( 2p) 0.95399 0.11568 8 B 1 py Ryd( 3p) 0.00097 0.44945 9 B 1 pz Val( 2p) 0.40504 0.09573 10 B 1 pz Ryd( 3p) 0.00132 0.48332 11 B 1 dxy Ryd( 3d) 0.00093 1.98510 12 B 1 dxz Ryd( 3d) 0.00008 1.70329 13 B 1 dyz Ryd( 3d) 0.00008 1.70329 14 B 1 dx2y2 Ryd( 3d) 0.00093 1.98511 15 B 1 dz2 Ryd( 3d) 0.00143 1.93895 16 H 2 S Val( 1S) 1.05828 0.04403 17 H 2 S Ryd( 2S) 0.00014 0.80205 18 H 2 px Ryd( 2p) 0.00016 2.64391 19 H 2 py Ryd( 2p) 0.00014 2.59229 20 H 2 pz Ryd( 2p) 0.00008 2.33629 21 H 3 S Val( 1S) 1.05828 0.04403 22 H 3 S Ryd( 2S) 0.00014 0.80205 23 H 3 px Ryd( 2p) 0.00026 2.85211 24 H 3 py Ryd( 2p) 0.00004 2.38409 25 H 3 pz Ryd( 2p) 0.00008 2.33629 26 N 4 S Cor( 1S) 1.99973 -14.26080 27 N 4 S Val( 2S) 1.43843 -0.67171 28 N 4 S Ryd( 3S) 0.00104 1.39019 29 N 4 S Ryd( 4S) 0.00000 3.83678 30 N 4 px Val( 2p) 1.44424 -0.27985 31 N 4 px Ryd( 3p) 0.00047 0.76242 32 N 4 py Val( 2p) 1.44424 -0.27985 33 N 4 py Ryd( 3p) 0.00047 0.76242 34 N 4 pz Val( 2p) 1.62716 -0.30106 35 N 4 pz Ryd( 3p) 0.00338 0.79999 36 N 4 dxy Ryd( 3d) 0.00029 2.38773 37 N 4 dxz Ryd( 3d) 0.00111 2.16246 38 N 4 dyz Ryd( 3d) 0.00111 2.16246 39 N 4 dx2y2 Ryd( 3d) 0.00029 2.38774 40 N 4 dz2 Ryd( 3d) 0.00004 2.30061 41 H 5 S Val( 1S) 0.56156 0.09995 42 H 5 S Ryd( 2S) 0.00110 0.55191 43 H 5 px Ryd( 2p) 0.00041 2.63404 44 H 5 py Ryd( 2p) 0.00038 2.57911 45 H 5 pz Ryd( 2p) 0.00031 2.37506 46 H 6 S Val( 1S) 0.56156 0.09995 47 H 6 S Ryd( 2S) 0.00110 0.55191 48 H 6 px Ryd( 2p) 0.00024 2.32676 49 H 6 py Ryd( 2p) 0.00055 2.88640 50 H 6 pz Ryd( 2p) 0.00031 2.37506 51 H 7 S Val( 1S) 1.05828 0.04403 52 H 7 S Ryd( 2S) 0.00014 0.80205 53 H 7 px Ryd( 2p) 0.00003 2.35828 54 H 7 py Ryd( 2p) 0.00027 2.87792 55 H 7 pz Ryd( 2p) 0.00008 2.33629 56 H 8 S Val( 1S) 0.56156 0.09995 57 H 8 S Ryd( 2S) 0.00110 0.55191 58 H 8 px Ryd( 2p) 0.00053 2.85893 59 H 8 py Ryd( 2p) 0.00025 2.35422 60 H 8 pz Ryd( 2p) 0.00031 2.37506 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.17036 1.99948 3.16398 0.00691 5.17036 H 2 -0.05880 0.00000 1.05828 0.00052 1.05880 H 3 -0.05880 0.00000 1.05828 0.00052 1.05880 N 4 -0.96201 1.99973 5.95408 0.00820 7.96201 H 5 0.43625 0.00000 0.56156 0.00219 0.56375 H 6 0.43625 0.00000 0.56156 0.00219 0.56375 H 7 -0.05880 0.00000 1.05828 0.00052 1.05880 H 8 0.43625 0.00000 0.56156 0.00219 0.56375 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02322 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97678 ( 99.8710% of 18) Natural Rydberg Basis 0.02322 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.31) H 2 1S( 1.06) H 3 1S( 1.06) N 4 [core]2S( 1.44)2p( 4.52) H 5 1S( 0.56) H 6 1S( 0.56) H 7 1S( 1.06) H 8 1S( 0.56) 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 17.95506 0.04494 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95586 ( 99.685% of 14) ================== ============================ Total Lewis 17.95506 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03574 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04494 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99086) BD ( 1) B 1 - H 2 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.6025 -0.0051 -0.5504 0.0047 -0.2259 -0.0154 -0.0252 -0.0029 0.0027 0.0023 -0.0157 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0120 0.0109 0.0080 2. (1.99086) BD ( 1) B 1 - H 3 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7779 0.0066 -0.2466 0.0021 -0.2259 -0.0154 0.0146 0.0038 0.0012 0.0207 -0.0157 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0154 0.0049 0.0080 3. (1.99381) BD ( 1) B 1 - N 4 ( 18.11%) 0.4255* B 1 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 81.89%) 0.9049* N 4 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) -0.0001 -0.5940 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8031 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 4. (1.99086) BD ( 1) B 1 - H 7 ( 46.87%) 0.6846* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.1754 -0.0015 0.7970 -0.0068 -0.2259 -0.0154 0.0106 -0.0009 -0.0039 -0.0230 -0.0157 ( 53.13%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0035 -0.0158 0.0080 5. (1.99649) BD ( 1) N 4 - H 5 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.6022 -0.0108 0.5507 0.0099 0.3433 0.0045 -0.0113 -0.0147 0.0134 0.0010 -0.0021 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0230 -0.0210 -0.0048 6. (1.99649) BD ( 1) N 4 - H 6 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.1759 0.0032 0.7969 0.0143 -0.3433 -0.0045 -0.0048 0.0043 0.0194 0.0103 0.0021 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0067 -0.0304 0.0048 7. (1.99649) BD ( 1) N 4 - H 8 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.7780 0.0139 0.2461 0.0044 0.3433 0.0045 0.0065 0.0189 0.0060 0.0093 -0.0021 ( 27.86%) 0.5279* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0297 -0.0094 -0.0048 8. (1.99947) CR ( 1) B 1 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 9. (1.99973) CR ( 1) N 4 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 10. (0.00100) RY*( 1) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.1009 0.2435 0.0000 0.0768 0.0000 11. (0.00100) RY*( 2) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 -0.0768 0.0000 0.2435 0.1009 0.0000 12. (0.00066) RY*( 3) B 1 s( 1.83%)p51.11( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2150 13. (0.00002) RY*( 4) B 1 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 14. (0.00000) RY*( 5) B 1 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 1.81%)d54.36( 98.19%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 5.90%)d15.94( 94.10%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 5.96%)d15.79( 94.04%) 18. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 19. (0.00000) RY*(10) B 1 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 20. (0.00014) RY*( 1) H 2 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0256 -0.0234 0.1389 21. (0.00001) RY*( 2) H 2 s( 0.08%)p99.99( 99.92%) 22. (0.00001) RY*( 3) H 2 s( 0.07%)p99.99( 99.93%) 23. (0.00001) RY*( 4) H 2 s( 1.94%)p50.59( 98.06%) 24. (0.00014) RY*( 1) H 3 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0330 -0.0104 0.1389 25. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 26. (0.00001) RY*( 3) H 3 s( 0.01%)p99.99( 99.99%) 27. (0.00001) RY*( 4) H 3 s( 1.94%)p50.59( 98.06%) 28. (0.00048) RY*( 1) N 4 s( 59.81%)p 0.63( 37.83%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6141 0.0000 0.0000 0.0000 0.0000 -0.1537 29. (0.00032) RY*( 2) N 4 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 -0.0003 0.0000 0.0000 0.1754 0.9735 -0.0004 0.1333 0.0000 30. (0.00032) RY*( 3) N 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0258 -0.0560 0.0000 0.0000 -0.1333 0.0004 0.9735 0.1754 0.0000 31. (0.00003) RY*( 4) N 4 s( 38.72%)p 1.58( 61.21%)d 0.00( 0.06%) 32. (0.00000) RY*( 5) N 4 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) N 4 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 35. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 36. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00000) RY*(10) N 4 s( 1.85%)p 0.31( 0.58%)d52.63( 97.57%) 38. (0.00119) RY*( 1) H 5 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0306 -0.0281 0.2946 39. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.6750 -0.7378 -0.0014 40. (0.00021) RY*( 3) H 5 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.1012 0.0946 -0.9446 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00119) RY*( 1) H 6 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0090 0.0405 0.2946 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.9765 -0.2157 -0.0014 44. (0.00021) RY*( 3) H 6 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.0313 -0.1350 -0.9446 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00014) RY*( 1) H 7 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0075 0.0338 0.1389 47. (0.00001) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 48. (0.00001) RY*( 3) H 7 s( 0.14%)p99.99( 99.86%) 49. (0.00001) RY*( 4) H 7 s( 1.94%)p50.59( 98.06%) 50. (0.00119) RY*( 1) H 8 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 -0.0396 -0.0125 0.2946 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.3014 0.9535 -0.0014 52. (0.00021) RY*( 3) H 8 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.1325 0.0404 -0.9446 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00206) BD*( 1) B 1 - H 2 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.6025 -0.0051 -0.5504 0.0047 -0.2259 -0.0154 -0.0252 -0.0029 0.0027 0.0023 -0.0157 ( 46.87%) -0.6846* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0120 0.0109 0.0080 55. (0.00206) BD*( 1) B 1 - H 3 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7779 0.0066 -0.2466 0.0021 -0.2259 -0.0154 0.0146 0.0038 0.0012 0.0207 -0.0157 ( 46.87%) -0.6846* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0154 0.0049 0.0080 56. (0.00526) BD*( 1) B 1 - N 4 ( 81.89%) 0.9049* B 1 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 18.11%) -0.4255* N 4 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) -0.0001 -0.5940 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8031 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 57. (0.00206) BD*( 1) B 1 - H 7 ( 53.13%) 0.7289* B 1 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.1754 -0.0015 0.7970 -0.0068 -0.2259 -0.0154 0.0106 -0.0009 -0.0039 -0.0230 -0.0157 ( 46.87%) -0.6846* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0035 -0.0158 0.0080 58. (0.00810) BD*( 1) N 4 - H 5 ( 27.86%) 0.5279* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.6022 0.0108 -0.5507 -0.0099 -0.3433 -0.0045 0.0113 0.0147 -0.0134 -0.0010 0.0021 ( 72.14%) -0.8493* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0230 0.0210 0.0048 59. (0.00810) BD*( 1) N 4 - H 6 ( 27.86%) 0.5279* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.1759 -0.0032 -0.7969 -0.0143 0.3433 0.0045 0.0048 -0.0043 -0.0194 -0.0103 -0.0021 ( 72.14%) -0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0067 0.0304 -0.0048 60. (0.00810) BD*( 1) N 4 - H 8 ( 27.86%) 0.5279* N 4 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.7780 -0.0139 -0.2461 -0.0044 -0.3433 -0.0045 -0.0065 -0.0189 -0.0060 -0.0093 0.0021 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0297 0.0094 0.0048 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) B 1 - H 2 104.6 317.6 106.6 317.6 2.0 -- -- -- 2. BD ( 1) B 1 - H 3 104.6 197.6 106.6 197.6 2.0 -- -- -- 4. BD ( 1) B 1 - H 7 104.6 77.6 106.6 77.6 2.0 -- -- -- 5. BD ( 1) N 4 - H 5 69.0 137.6 67.3 137.6 1.7 -- -- -- 6. BD ( 1) N 4 - H 6 69.0 257.6 67.3 257.6 1.7 -- -- -- 7. BD ( 1) N 4 - H 8 69.0 17.6 67.3 17.6 1.7 -- -- -- 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) B 1 - H 2 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 1. BD ( 1) B 1 - H 2 / 58. BD*( 1) N 4 - H 5 2.14 0.76 0.036 2. BD ( 1) B 1 - H 3 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 2. BD ( 1) B 1 - H 3 / 60. BD*( 1) N 4 - H 8 2.14 0.76 0.036 3. BD ( 1) B 1 - N 4 / 38. RY*( 1) H 5 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 42. RY*( 1) H 6 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 50. RY*( 1) H 8 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 58. BD*( 1) N 4 - H 5 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 59. BD*( 1) N 4 - H 6 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 60. BD*( 1) N 4 - H 8 1.47 1.02 0.035 4. BD ( 1) B 1 - H 7 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 4. BD ( 1) B 1 - H 7 / 59. BD*( 1) N 4 - H 6 2.14 0.76 0.036 5. BD ( 1) N 4 - H 5 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 6. BD ( 1) N 4 - H 6 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 7. BD ( 1) N 4 - H 8 / 56. BD*( 1) B 1 - N 4 0.80 0.94 0.025 8. CR ( 1) B 1 / 56. BD*( 1) B 1 - N 4 1.02 6.86 0.075 9. CR ( 1) N 4 / 12. RY*( 3) B 1 0.91 14.87 0.104 9. CR ( 1) N 4 / 56. BD*( 1) B 1 - N 4 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) B 1 - H 2 1.99086 -0.33991 58(v),56(g) 2. BD ( 1) B 1 - H 3 1.99086 -0.33991 60(v),56(g) 3. BD ( 1) B 1 - N 4 1.99381 -0.59757 58(g),59(g),60(g),38(v) 42(v),50(v) 4. BD ( 1) B 1 - H 7 1.99086 -0.33991 59(v),56(g) 5. BD ( 1) N 4 - H 5 1.99649 -0.67483 56(g) 6. BD ( 1) N 4 - H 6 1.99649 -0.67483 56(g) 7. BD ( 1) N 4 - H 8 1.99649 -0.67483 56(g) 8. CR ( 1) B 1 1.99947 -6.58896 56(g) 9. CR ( 1) N 4 1.99973 -14.26067 12(v),56(g) 10. RY*( 1) B 1 0.00100 0.54801 11. RY*( 2) B 1 0.00100 0.54801 12. RY*( 3) B 1 0.00066 0.60751 13. RY*( 4) B 1 0.00002 0.82438 14. RY*( 5) B 1 0.00000 3.51435 15. RY*( 6) B 1 0.00000 1.95284 16. RY*( 7) B 1 0.00000 1.63340 17. RY*( 8) B 1 0.00000 1.63541 18. RY*( 9) B 1 0.00000 1.94553 19. RY*( 10) B 1 0.00000 1.83595 20. RY*( 1) H 2 0.00014 0.83251 21. RY*( 2) H 2 0.00001 2.64536 22. RY*( 3) H 2 0.00001 2.59324 23. RY*( 4) H 2 0.00001 2.30123 24. RY*( 1) H 3 0.00014 0.83251 25. RY*( 2) H 3 0.00001 2.85434 26. RY*( 3) H 3 0.00001 2.38427 27. RY*( 4) H 3 0.00001 2.30123 28. RY*( 1) N 4 0.00048 1.25746 29. RY*( 2) N 4 0.00032 2.28877 30. RY*( 3) N 4 0.00032 2.28877 31. RY*( 4) N 4 0.00003 0.95536 32. RY*( 5) N 4 0.00000 3.82304 33. RY*( 6) N 4 0.00000 2.25279 34. RY*( 7) N 4 0.00000 0.76430 35. RY*( 8) N 4 0.00000 0.76592 36. RY*( 9) N 4 0.00000 2.25235 37. RY*( 10) N 4 0.00000 2.29873 38. RY*( 1) H 5 0.00119 0.72049 39. RY*( 2) H 5 0.00022 2.29810 40. RY*( 3) H 5 0.00021 2.15089 41. RY*( 4) H 5 0.00001 2.96052 42. RY*( 1) H 6 0.00119 0.72049 43. RY*( 2) H 6 0.00022 2.29810 44. RY*( 3) H 6 0.00021 2.15089 45. RY*( 4) H 6 0.00001 2.96052 46. RY*( 1) H 7 0.00014 0.83251 47. RY*( 2) H 7 0.00001 2.35836 48. RY*( 3) H 7 0.00001 2.88025 49. RY*( 4) H 7 0.00001 2.30123 50. RY*( 1) H 8 0.00119 0.72049 51. RY*( 2) H 8 0.00022 2.29810 52. RY*( 3) H 8 0.00021 2.15089 53. RY*( 4) H 8 0.00001 2.96052 54. BD*( 1) B 1 - H 2 0.00206 0.48733 55. BD*( 1) B 1 - H 3 0.00206 0.48733 56. BD*( 1) B 1 - N 4 0.00526 0.26728 57. BD*( 1) B 1 - H 7 0.00206 0.48733 58. BD*( 1) N 4 - H 5 0.00810 0.41833 59. BD*( 1) N 4 - H 6 0.00810 0.41833 60. BD*( 1) N 4 - H 8 0.00810 0.41833 ------------------------------- Total Lewis 17.95506 ( 99.7503%) Valence non-Lewis 0.03574 ( 0.1985%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -23.3831 -0.3116 -0.0273 0.0386 12.7226 12.8172 Low frequencies --- 261.8470 631.2544 637.6402 Diagonal vibrational polarizability: 2.5456533 2.5457176 5.0431259 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 E Frequencies -- 261.8469 631.2543 637.6402 Red. masses -- 1.0078 5.0053 1.0452 Frc consts -- 0.0407 1.1751 0.2504 IR Inten -- 0.0000 14.1144 3.5534 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.01 -0.03 0.00 2 1 -0.25 -0.27 0.00 -0.02 0.02 0.29 0.07 0.13 -0.14 3 1 -0.11 0.35 0.00 0.03 0.01 0.29 0.03 0.13 -0.31 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.02 -0.04 0.00 5 1 -0.30 -0.33 0.00 0.00 0.00 -0.36 0.10 0.19 -0.18 6 1 0.44 -0.10 0.00 0.00 0.00 -0.36 0.08 0.16 0.57 7 1 0.36 -0.08 0.00 -0.01 -0.03 0.29 0.05 0.10 0.45 8 1 -0.14 0.43 0.00 0.00 0.00 -0.36 0.06 0.19 -0.39 4 5 6 E E E Frequencies -- 637.6427 1068.7518 1068.7528 Red. masses -- 1.0452 1.3340 1.3340 Frc consts -- 0.2504 0.8978 0.8978 IR Inten -- 3.5562 40.4451 40.4482 Atom AN X Y Z X Y Z X Y Z 1 5 -0.03 0.01 0.00 -0.04 0.13 0.00 0.13 0.04 0.00 2 1 0.11 -0.03 0.44 -0.04 -0.09 0.53 -0.11 -0.09 -0.34 3 1 0.11 -0.07 -0.34 0.05 -0.16 0.02 -0.04 -0.01 0.63 4 7 -0.04 0.02 0.00 0.03 -0.10 0.00 -0.10 -0.03 0.00 5 1 0.17 -0.06 0.56 0.00 0.09 -0.38 0.10 0.05 0.24 6 1 0.20 -0.08 -0.12 -0.04 0.07 0.40 0.12 0.01 0.21 7 1 0.14 -0.05 -0.09 0.07 -0.05 -0.56 -0.15 0.01 -0.29 8 1 0.17 -0.10 -0.44 -0.04 0.12 -0.02 0.07 0.02 -0.45 7 8 9 A E E Frequencies -- 1195.9237 1203.3921 1203.3931 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9648 0.9052 0.9052 IR Inten -- 109.3533 3.4905 3.4902 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 -0.07 0.02 0.00 -0.02 -0.07 0.00 2 1 0.13 -0.12 0.55 0.11 0.30 -0.26 0.51 0.48 0.11 3 1 -0.17 -0.05 0.55 0.03 -0.46 0.22 -0.26 0.55 0.17 4 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 7 1 0.04 0.17 0.55 0.73 -0.14 0.03 0.06 -0.15 -0.28 8 1 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 10 11 12 A E E Frequencies -- 1328.2532 1675.7751 1675.7762 Red. masses -- 1.1792 1.0556 1.0556 Frc consts -- 1.2257 1.7466 1.7466 IR Inten -- 113.5039 27.5861 27.5871 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 4 7 0.00 0.00 0.11 -0.06 -0.01 0.00 0.01 -0.06 0.00 5 1 -0.16 0.14 -0.53 0.36 0.51 -0.16 0.37 0.23 0.24 6 1 -0.05 -0.21 -0.53 0.64 -0.21 -0.12 -0.35 -0.06 -0.26 7 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 8 1 0.20 0.06 -0.53 -0.13 -0.10 0.28 -0.24 0.71 0.02 13 14 15 A E E Frequencies -- 2472.7122 2533.0330 2533.0337 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2251 4.2251 IR Inten -- 67.0965 231.1776 231.1611 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.01 0.10 0.00 0.10 -0.01 0.00 2 1 -0.41 0.38 0.15 0.37 -0.32 -0.13 -0.45 0.42 0.17 3 1 0.53 0.17 0.15 -0.28 -0.07 -0.08 -0.69 -0.23 -0.20 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.12 -0.54 0.15 -0.17 -0.76 0.21 -0.01 -0.11 0.03 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 17 18 A E E Frequencies -- 3464.1657 3581.2631 3581.2641 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2614 8.2525 8.2525 IR Inten -- 2.5341 27.9598 27.9620 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 7 0.00 0.00 0.04 -0.04 0.07 0.00 0.07 0.04 0.00 5 1 0.40 -0.37 -0.18 0.54 -0.49 -0.27 -0.16 0.17 0.09 6 1 0.12 0.54 -0.18 -0.13 -0.55 0.21 -0.10 -0.51 0.19 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.52 -0.17 -0.18 0.15 0.07 0.06 -0.71 -0.22 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 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 -- 24.55510 103.16207 103.16207 X 0.00000 0.26010 0.96558 Y 0.00000 0.96558 -0.26010 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52732 0.83959 0.83959 Rotational constants (GHZ): 73.49761 17.49423 17.49423 Zero-point vibrational energy 183949.0 (Joules/Mol) 43.96487 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 376.74 908.23 917.42 917.42 1537.69 (Kelvin) 1537.69 1720.67 1731.41 1731.41 1911.06 2411.06 2411.07 3557.68 3644.46 3644.47 4984.16 5152.63 5152.63 Zero-point correction= 0.070062 (Hartree/Particle) Thermal correction to Energy= 0.073911 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.047595 Sum of electronic and zero-point Energies= -83.154627 Sum of electronic and thermal Energies= -83.150779 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.177095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.025 57.374 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.063 3.128 Vibration 1 0.669 1.743 1.649 Q Log10(Q) Ln(Q) Total Bot 0.128234D-21 -21.891998 -50.408188 Total V=0 0.215992D+11 10.334437 23.795921 Vib (Bot) 0.977109D-32 -32.010057 -73.705880 Vib (Bot) 1 0.741100D+00 -0.130123 -0.299619 Vib (V=0) 0.164580D+01 0.216378 0.498229 Vib (V=0) 1 0.139400D+01 0.144262 0.332175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000030 0.000000110 0.000221957 2 1 0.000035876 0.000032199 -0.000016639 3 1 0.000009921 -0.000047063 -0.000016666 4 7 -0.000000056 0.000000111 -0.000164932 5 1 -0.000010102 -0.000008380 -0.000002288 6 1 0.000012443 -0.000004658 -0.000002323 7 1 -0.000045872 0.000014779 -0.000016712 8 1 -0.000002239 0.000012901 -0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221957 RMS 0.000059441 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 --- 0.00261 0.01750 0.01750 0.04240 0.05830 Eigenvalues --- 0.05830 0.08902 0.08902 0.12347 0.14019 Eigenvalues --- 0.14019 0.19785 0.30433 0.50903 0.50903 Eigenvalues --- 0.61195 0.94791 0.94791 Angle between quadratic step and forces= 53.79 degrees. ClnCor: largest displacement from symmetrization is 4.09D-06 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 6. TrRot= 0.000000 0.000000 0.000030 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 -1.77090 0.00022 0.00000 0.00107 0.00110 -1.76979 X2 1.49213 0.00004 0.00000 0.00035 0.00034 1.49247 Y2 1.63330 0.00003 0.00000 -0.00019 -0.00019 1.63312 Z2 -2.34640 -0.00002 0.00000 0.00037 0.00040 -2.34600 X3 0.66842 0.00001 0.00000 -0.00033 -0.00033 0.66809 Y3 -2.10887 -0.00005 0.00000 -0.00021 -0.00021 -2.10908 Z3 -2.34640 -0.00002 0.00000 0.00037 0.00040 -2.34600 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.38225 -0.00016 0.00000 -0.00066 -0.00063 1.38162 X5 -1.21244 -0.00001 0.00000 0.00033 0.00033 -1.21211 Y5 -1.32565 -0.00001 0.00000 -0.00033 -0.00033 -1.32599 Z5 2.07264 0.00000 0.00000 -0.00058 -0.00055 2.07209 X6 1.75427 0.00001 0.00000 0.00012 0.00012 1.75439 Y6 -0.38717 0.00000 0.00000 0.00045 0.00045 -0.38672 Z6 2.07264 0.00000 0.00000 -0.00058 -0.00055 2.07209 X7 -2.16055 -0.00005 0.00000 -0.00001 -0.00001 -2.16056 Y7 0.47557 0.00001 0.00000 0.00039 0.00039 0.47596 Z7 -2.34640 -0.00002 0.00000 0.00037 0.00040 -2.34600 X8 -0.54183 0.00000 0.00000 -0.00045 -0.00045 -0.54228 Y8 1.71283 0.00001 0.00000 -0.00012 -0.00012 1.71271 Z8 2.07264 0.00000 0.00000 -0.00058 -0.00055 2.07209 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.746119D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|6-31G(d,p)|B1H6N1|PG1616|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency||0,1|B,0.,0.,-0.937118|H,0.789599,0.864307,-1.241659 |H,0.3537123187,-1.1159662928,-1.241659|N,0.,0.,0.731454|H,-0.641594,- 0.701506,1.096794|H,0.9283190169,-0.2048837029,1.096794|H,-1.143311318 7,0.2516592928,-1.241659|H,-0.2867250169,0.9063897029,1.096794||Versio n=EM64W-G09RevD.01|State=1-A|HF=-83.2246898|RMSD=5.944e-009|RMSF=5.944 e-005|ZeroPoint=0.0700625|Thermal=0.0739108|Dipole=0.,0.,2.1885379|Dip oleDeriv=0.399402,-0.0000027,0.0000125,-0.0000572,0.3993819,0.0000012, 0.0000088,-0.0000018,0.7844545,-0.2411691,-0.1496623,0.0592795,-0.1496 642,-0.2682519,0.0649247,-0.0094185,-0.0102754,-0.1964546,-0.1318855,0 .0865739,0.0265963,0.0865792,-0.3775736,-0.0838056,-0.0041977,0.013306 3,-0.196454,-0.1988147,-0.0000557,0.0000231,0.0000014,-0.1988163,0.000 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0.03876038,0.12246810,0.08762910||-0.00000003,-0.00000011,-0.00022196, -0.00003588,-0.00003220,0.00001664,-0.00000992,0.00004706,0.00001667,0 .00000006,-0.00000011,0.00016493,0.00001010,0.00000838,0.00000229,-0.0 0001244,0.00000466,0.00000232,0.00004587,-0.00001478,0.00001671,0.0000 0224,-0.00001290,0.00000240|||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:29:58 2018.