Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ns3516\Desktop\3rdyearlab\NS_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 and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73145 H -0.19737 -0.92995 1.0968 H 0.90404 0.29405 1.0968 B 0. 0. -0.93712 H 0.24248 1.14529 -1.24166 H 0.87061 -0.78264 -1.24166 H -0.70668 0.6359 1.0968 H -1.11309 -0.36265 -1.24166 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 0.731454 2 1 0 -0.197365 -0.929946 1.096795 3 1 0 0.904039 0.294050 1.096795 4 5 0 0.000000 0.000000 -0.937117 5 1 0 0.242483 1.145291 -1.241659 6 1 0 0.870610 -0.782642 -1.241659 7 1 0 -0.706675 0.635896 1.096795 8 1 0 -1.113093 -0.362649 -1.241659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646589 0.000000 4 B 1.668571 2.245117 2.245117 0.000000 5 H 2.294268 3.157284 2.575002 1.209643 0.000000 6 H 2.294268 2.575002 2.574636 1.209643 2.027676 7 H 1.018444 1.646590 1.646590 2.245117 2.574636 8 H 2.294268 2.574636 3.157284 1.209643 2.027676 6 7 8 6 H 0.000000 7 H 3.157284 0.000000 8 H 2.027676 2.575002 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 7 0 0.000000 0.000000 0.731454 2 1 0 -0.929946 0.197365 1.096795 3 1 0 0.294050 -0.904039 1.096795 4 5 0 0.000000 0.000000 -0.937117 5 1 0 1.145291 -0.242483 -1.241659 6 1 0 -0.782642 -0.870610 -1.241659 7 1 0 0.635896 0.706674 1.096795 8 1 0 -0.362649 1.113093 -1.241659 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4977635 17.4942444 17.4942444 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 40.4357155815 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) = -83.2246895414 A.U. after 11 cycles NFock= 11 Conv=0.61D-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= 2.30D-01 1.32D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.41D-03 1.41D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.40D-06 6.51D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 8.24D-09 2.58D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.31D-12 4.98D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.59D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 83 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 -- 1.66066 1.76104 1.76104 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 2.69207 2.69207 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 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42799 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.47619 -0.13458 4 2PY 0.00000 0.00000 0.00000 0.13458 0.47619 5 2PZ 0.00085 0.00036 0.06398 0.00000 0.00000 6 3S 0.00450 0.00153 0.43477 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.24353 -0.06882 8 3PY 0.00000 0.00000 0.00000 0.06882 0.24352 9 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 -0.00770 0.00976 11 4YY -0.00828 -0.00020 -0.00880 0.00770 -0.00976 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01127 0.00889 14 4XZ 0.00000 0.00000 0.00000 0.01872 -0.00529 15 4YZ 0.00000 0.00000 0.00000 0.00529 0.01872 16 2 H 1S 0.00022 0.00012 0.13834 -0.24250 0.12766 17 2S -0.00040 0.00134 0.01201 -0.13678 0.07200 18 3PX -0.00008 0.00013 0.01806 -0.00692 0.00650 19 3PY 0.00002 -0.00003 -0.00383 0.00727 0.00964 20 3PZ 0.00003 -0.00023 -0.00528 0.00579 -0.00305 21 3 H 1S 0.00022 0.00012 0.13834 0.01070 -0.27384 22 2S -0.00040 0.00134 0.01201 0.00603 -0.15446 23 3PX 0.00002 -0.00004 -0.00571 0.01146 0.00334 24 3PY -0.00008 0.00012 0.01756 0.00411 -0.00874 25 3PZ 0.00003 -0.00023 -0.00528 -0.00026 0.00653 26 4 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 27 2S -0.00017 0.05631 0.03779 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.04559 -0.01288 29 2PY 0.00000 0.00000 0.00000 0.01288 0.04559 30 2PZ 0.00021 0.00146 0.04146 0.00000 0.00000 31 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 -0.00173 0.00049 33 3PY 0.00000 0.00000 0.00000 -0.00049 -0.00173 34 3PZ -0.00024 -0.00134 -0.00933 0.00000 0.00000 35 4XX 0.00000 -0.00921 -0.00342 0.00049 -0.00062 36 4YY 0.00000 -0.00921 -0.00342 -0.00049 0.00062 37 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 -0.00071 -0.00056 39 4XZ 0.00000 0.00000 0.00000 0.00701 -0.00198 40 4YZ 0.00000 0.00000 0.00000 0.00198 0.00702 41 5 H 1S 0.00004 -0.00063 0.00783 0.01786 -0.00939 42 2S 0.00008 0.00507 0.00792 0.01711 -0.00900 43 3PX -0.00001 -0.00029 -0.00131 -0.00030 0.00037 44 3PY 0.00000 0.00006 0.00028 0.00050 0.00074 45 3PZ -0.00002 0.00009 0.00083 0.00052 -0.00028 46 6 H 1S 0.00004 -0.00063 0.00783 -0.01706 -0.01077 47 2S 0.00008 0.00507 0.00792 -0.01635 -0.01032 48 3PX 0.00001 0.00020 0.00090 0.00011 -0.00073 49 3PY 0.00001 0.00022 0.00100 -0.00060 0.00034 50 3PZ -0.00002 0.00009 0.00083 -0.00050 -0.00032 51 7 H 1S 0.00022 0.00012 0.13834 0.23181 0.14619 52 2S -0.00040 0.00134 0.01201 0.13075 0.08245 53 3PX 0.00005 -0.00009 -0.01235 -0.00046 -0.01099 54 3PY 0.00006 -0.00010 -0.01373 -0.01022 0.00318 55 3PZ 0.00003 -0.00023 -0.00528 -0.00553 -0.00349 56 8 H 1S 0.00004 -0.00063 0.00783 -0.00080 0.02017 57 2S 0.00008 0.00507 0.00792 -0.00077 0.01932 58 3PX 0.00000 0.00009 0.00042 0.00086 0.00017 59 3PY -0.00001 -0.00028 -0.00127 0.00030 -0.00041 60 3PZ -0.00002 0.00009 0.00083 -0.00002 0.00059 6 7 8 9 10 O O O O V Eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 0.02818 1 1 N 1S 0.01261 0.05034 0.00000 0.00000 -0.13143 2 2S -0.02573 -0.12067 0.00000 0.00000 0.19936 3 2PX 0.00000 0.00000 0.03888 -0.06046 0.00000 4 2PY 0.00000 0.00000 -0.06046 -0.03887 0.00000 5 2PZ 0.39083 0.38042 0.00000 0.00000 0.16033 6 3S -0.05274 -0.22901 0.00000 0.00000 1.77371 7 3PX 0.00000 0.00000 0.01262 -0.01960 -0.00001 8 3PY 0.00000 0.00000 -0.01960 -0.01262 -0.00001 9 3PZ 0.24638 0.25635 0.00000 0.00000 0.30109 10 4XX 0.00143 -0.00034 -0.00516 0.00201 -0.04115 11 4YY 0.00143 -0.00034 0.00516 -0.00201 -0.04115 12 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02856 13 4XY 0.00000 0.00000 -0.00233 -0.00596 0.00000 14 4XZ 0.00000 0.00000 0.00857 -0.01334 0.00000 15 4YZ 0.00000 0.00000 -0.01334 -0.00857 0.00000 16 2 H 1S 0.06595 0.04114 -0.04659 0.04705 -0.06477 17 2S 0.03290 0.06124 -0.04898 0.04949 -0.84316 18 3PX 0.00599 0.00288 -0.00101 0.00051 0.01165 19 3PY -0.00127 -0.00061 -0.00104 -0.00135 -0.00247 20 3PZ 0.00819 0.00996 -0.00159 0.00160 -0.00242 21 3 H 1S 0.06595 0.04114 0.06404 0.01682 -0.06477 22 2S 0.03290 0.06123 0.06735 0.01768 -0.84316 23 3PX -0.00189 -0.00091 0.00009 -0.00167 -0.00368 24 3PY 0.00582 0.00280 0.00114 -0.00025 0.01132 25 3PZ 0.00819 0.00996 0.00218 0.00057 -0.00242 26 4 B 1S 0.16050 -0.09546 0.00000 0.00000 -0.01378 27 2S -0.24191 0.16409 0.00000 0.00000 0.01919 28 2PX 0.00000 0.00000 -0.20249 0.31496 0.00000 29 2PY 0.00000 0.00000 0.31496 0.20249 0.00000 30 2PZ -0.07388 -0.23486 0.00000 0.00000 -0.11819 31 3S -0.15369 0.13981 0.00000 0.00000 0.21185 32 3PX 0.00000 0.00000 -0.08502 0.13224 0.00000 33 3PY 0.00000 0.00000 0.13224 0.08502 0.00000 34 3PZ -0.01272 -0.05002 0.00000 0.00000 -0.22386 35 4XX 0.00310 0.01770 -0.01955 0.00766 -0.00123 36 4YY 0.00310 0.01770 0.01955 -0.00766 -0.00123 37 4ZZ -0.01024 -0.03163 0.00000 0.00000 -0.00570 38 4XY 0.00000 0.00000 -0.00884 -0.02257 0.00000 39 4XZ 0.00000 0.00000 0.00322 -0.00501 0.00000 40 4YZ 0.00000 0.00000 -0.00501 -0.00322 0.00000 41 5 H 1S -0.10033 0.13717 -0.19122 0.19329 0.01758 42 2S -0.07606 0.14657 -0.22367 0.22610 -0.10513 43 3PX 0.00717 -0.00586 0.00464 -0.00310 -0.00163 44 3PY -0.00152 0.00124 0.00296 0.00456 0.00034 45 3PZ -0.00295 -0.00066 -0.00348 0.00352 -0.00460 46 6 H 1S -0.10033 0.13717 -0.07178 -0.26225 0.01758 47 2S -0.07606 0.14657 -0.08397 -0.30676 -0.10514 48 3PX -0.00490 0.00400 -0.00488 -0.00254 0.00111 49 3PY -0.00545 0.00445 0.00240 -0.00497 0.00124 50 3PZ -0.00295 -0.00066 -0.00131 -0.00477 -0.00460 51 7 H 1S 0.06595 0.04114 -0.01745 -0.06387 -0.06477 52 2S 0.03290 0.06124 -0.01837 -0.06716 -0.84313 53 3PX -0.00409 -0.00197 0.00143 0.00037 -0.00796 54 3PY -0.00455 -0.00219 -0.00090 0.00109 -0.00885 55 3PZ 0.00819 0.00996 -0.00059 -0.00218 -0.00242 56 8 H 1S -0.10033 0.13717 0.26300 0.06896 0.01758 57 2S -0.07606 0.14657 0.30764 0.08066 -0.10514 58 3PX -0.00227 0.00185 0.00037 0.00543 0.00052 59 3PY 0.00696 -0.00569 -0.00557 0.00028 -0.00158 60 3PZ -0.00295 -0.00066 0.00479 0.00125 -0.00460 11 12 13 14 15 V V V V V Eigenvalues -- 0.10590 0.10590 0.18556 0.22072 0.22072 1 1 N 1S 0.00000 0.00000 0.02415 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04950 0.00000 0.00000 3 2PX -0.06102 0.41013 0.00000 -0.00302 -0.00451 4 2PY 0.41013 0.06102 0.00000 0.00451 -0.00301 5 2PZ 0.00000 0.00000 0.33398 0.00000 0.00001 6 3S 0.00001 0.00001 -0.17843 -0.00001 0.00000 7 3PX -0.14707 0.98818 0.00000 -0.10317 -0.16334 8 3PY 0.98819 0.14707 0.00001 0.16334 -0.10317 9 3PZ 0.00000 0.00000 0.80227 0.00000 0.00001 10 4XX -0.00878 0.00896 -0.00653 0.00168 0.00066 11 4YY 0.00878 -0.00896 -0.00653 -0.00168 -0.00066 12 4ZZ 0.00000 0.00000 0.03142 0.00000 0.00000 13 4XY -0.01035 -0.01014 0.00000 0.00076 -0.00193 14 4XZ 0.00009 -0.00067 0.00000 -0.01893 -0.03006 15 4YZ -0.00067 -0.00009 0.00000 0.03006 -0.01893 16 2 H 1S -0.04843 0.12994 -0.04234 0.03789 0.03899 17 2S -0.54921 1.47330 -0.43330 0.07225 0.07497 18 3PX 0.00317 -0.00364 0.00201 -0.00046 -0.00090 19 3PY 0.00715 0.00369 -0.00043 0.00114 -0.00082 20 3PZ -0.00199 0.00535 0.00401 0.01287 0.01326 21 3 H 1S 0.13674 -0.02303 -0.04234 -0.05272 0.01332 22 2S 1.55052 -0.26103 -0.43330 -0.10105 0.02508 23 3PX 0.00270 0.00742 -0.00064 -0.00063 -0.00124 24 3PY -0.00391 0.00322 0.00195 0.00081 -0.00066 25 3PZ 0.00563 -0.00095 0.00400 -0.01792 0.00452 26 4 B 1S 0.00000 0.00000 -0.03333 -0.00001 0.00000 27 2S 0.00000 0.00000 0.02407 0.00000 0.00001 28 2PX -0.00471 0.03202 0.00000 0.16128 0.25605 29 2PY 0.03202 0.00471 -0.00001 -0.25604 0.16129 30 2PZ 0.00000 0.00000 0.36119 -0.00001 0.00000 31 3S 0.00000 0.00000 0.17167 0.00010 -0.00003 32 3PX 0.02112 -0.13938 0.00000 1.01000 1.60293 33 3PY -0.13939 -0.02113 -0.00006 -1.60293 1.00999 34 3PZ -0.00001 -0.00001 1.36169 -0.00003 0.00002 35 4XX -0.00289 0.00295 0.01404 -0.01560 -0.00628 36 4YY 0.00289 -0.00295 0.01404 0.01560 0.00628 37 4ZZ 0.00000 0.00000 -0.00819 0.00000 0.00000 38 4XY -0.00341 -0.00334 0.00000 -0.00725 0.01801 39 4XZ -0.00091 0.00610 0.00000 0.00757 0.01203 40 4YZ 0.00610 0.00091 0.00000 -0.01203 0.00757 41 5 H 1S 0.00250 -0.00677 0.04527 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0.00000 0.00000 0.00000 29 2PY -0.00028 -0.00222 0.00000 0.00000 0.00003 30 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 31 3S -0.00121 0.00178 0.00000 -0.00004 -0.00002 32 3PX -0.00019 -0.00042 -0.00002 0.00000 0.00000 33 3PY -0.00180 -0.00401 0.00000 0.00000 0.00004 34 3PZ -0.00164 -0.00304 0.00000 -0.00004 0.00010 35 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 36 4YY 0.00001 0.00036 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 38 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 39 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 40 4YZ 0.00006 0.00016 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 42 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 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 -0.00001 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 -0.00001 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 -0.00092 -0.00633 0.00004 0.00019 0.00000 52 2S -0.00633 -0.00860 0.00008 0.00009 0.00000 53 3PX -0.00002 -0.00007 0.00000 0.00000 0.00000 54 3PY 0.00024 0.00024 0.00000 0.00003 0.00000 55 3PZ 0.00000 0.00000 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 26 27 28 29 30 26 4 B 1S 2.04323 27 2S 0.00018 0.18009 28 2PX 0.00000 0.00000 0.28489 29 2PY 0.00000 0.00000 0.00000 0.28489 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.12467 31 3S -0.02516 0.09819 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.07332 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.07332 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 35 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 36 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 37 4ZZ -0.00149 -0.00394 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 -0.00165 0.02554 0.07478 0.00335 0.00484 42 2S -0.00450 0.04453 0.08038 0.00360 0.00518 43 3PX -0.00009 0.00125 0.00101 0.00014 0.00017 44 3PY 0.00000 0.00006 0.00014 0.00046 0.00001 45 3PZ -0.00001 0.00008 0.00039 0.00002 0.00009 46 6 H 1S -0.00165 0.02554 0.03492 0.04321 0.00484 47 2S -0.00450 0.04453 0.03754 0.04645 0.00518 48 3PX -0.00004 0.00058 -0.00002 0.00087 0.00008 49 3PY -0.00005 0.00072 0.00087 0.00004 0.00010 50 3PZ -0.00001 0.00008 0.00018 0.00023 0.00009 51 7 H 1S 0.00000 -0.00011 -0.00014 -0.00017 -0.00050 52 2S 0.00001 0.00067 -0.00110 -0.00136 -0.00458 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 55 3PZ 0.00000 0.00002 0.00002 0.00002 0.00017 56 8 H 1S -0.00165 0.02554 0.00750 0.07064 0.00484 57 2S -0.00450 0.04453 0.00806 0.07592 0.00518 58 3PX -0.00001 0.00013 0.00033 0.00031 0.00002 59 3PY -0.00009 0.00118 0.00031 0.00082 0.00016 60 3PZ -0.00001 0.00008 0.00004 0.00037 0.00009 31 32 33 34 35 31 3S 0.08847 32 3PX 0.00000 0.04944 33 3PY 0.00000 0.00000 0.04944 34 3PZ 0.00000 0.00000 0.00000 0.00550 35 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 36 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 37 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 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 0.02295 0.03633 0.00163 0.00131 0.00623 42 2S 0.04355 0.05759 0.00258 0.00202 0.00768 43 3PX 0.00046 0.00002 0.00003 0.00002 0.00012 44 3PY 0.00002 0.00003 0.00024 0.00000 0.00000 45 3PZ 0.00002 0.00007 0.00000 0.00002 0.00002 46 6 H 1S 0.02295 0.01697 0.02099 0.00131 0.00074 47 2S 0.04355 0.02689 0.03328 0.00202 0.00125 48 3PX 0.00022 0.00001 0.00015 0.00001 0.00001 49 3PY 0.00027 0.00015 -0.00001 0.00001 -0.00001 50 3PZ 0.00002 0.00003 0.00004 0.00002 -0.00001 51 7 H 1S -0.00121 -0.00089 -0.00110 -0.00164 0.00000 52 2S 0.00178 -0.00198 -0.00245 -0.00304 0.00015 53 3PX -0.00002 0.00000 -0.00001 -0.00002 0.00000 54 3PY -0.00002 -0.00001 0.00000 -0.00003 0.00000 55 3PZ -0.00002 0.00002 0.00002 0.00010 0.00000 56 8 H 1S 0.02295 0.00364 0.03432 0.00131 -0.00064 57 2S 0.04355 0.00577 0.05440 0.00202 -0.00223 58 3PX 0.00005 0.00020 0.00005 0.00000 -0.00001 59 3PY 0.00044 0.00005 0.00000 0.00002 -0.00001 60 3PZ 0.00002 0.00001 0.00006 0.00002 -0.00001 36 37 38 39 40 36 4YY 0.00172 37 4ZZ -0.00037 0.00274 38 4XY 0.00000 0.00000 0.00118 39 4XZ 0.00000 0.00000 0.00000 0.00018 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 41 5 H 1S -0.00067 -0.00074 0.00065 0.00044 0.00002 42 2S -0.00269 -0.00269 0.00025 0.00018 0.00001 43 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 44 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 45 3PZ -0.00001 -0.00001 0.00001 -0.00001 0.00000 46 6 H 1S 0.00154 -0.00074 0.00393 0.00021 0.00026 47 2S 0.00246 -0.00269 0.00153 0.00008 0.00010 48 3PX -0.00001 -0.00001 0.00003 0.00000 0.00001 49 3PY 0.00002 -0.00001 0.00003 0.00001 0.00000 50 3PZ 0.00000 -0.00001 0.00003 0.00000 -0.00001 51 7 H 1S 0.00000 0.00000 0.00001 0.00003 0.00004 52 2S 0.00020 -0.00058 0.00004 0.00008 0.00010 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 0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00546 -0.00074 0.00138 0.00004 0.00042 57 2S 0.00693 -0.00269 0.00054 0.00002 0.00017 58 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 59 3PY 0.00010 -0.00002 0.00002 0.00000 0.00001 60 3PZ 0.00002 -0.00001 0.00001 0.00000 -0.00001 41 42 43 44 45 41 5 H 1S 0.20656 42 2S 0.15096 0.25776 43 3PX 0.00000 0.00000 0.00024 44 3PY 0.00000 0.00000 0.00000 0.00007 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 46 6 H 1S -0.00010 -0.00300 0.00001 0.00000 0.00000 47 2S -0.00300 -0.01433 0.00012 0.00006 0.00000 48 3PX 0.00002 0.00020 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 52 2S -0.00016 -0.00089 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 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00000 0.00001 0.00000 57 2S -0.00300 -0.01433 0.00002 0.00015 0.00000 58 3PX 0.00001 0.00017 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00001 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 0.20656 47 2S 0.15096 0.25776 48 3PX 0.00000 0.00000 0.00014 49 3PY 0.00000 0.00000 0.00000 0.00016 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 52 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 -0.00010 -0.00300 0.00000 0.00002 0.00000 57 2S -0.00300 -0.01433 -0.00002 0.00020 0.00000 58 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00014 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 0.20934 52 2S 0.07020 0.06744 53 3PX 0.00000 0.00000 0.00059 54 3PY 0.00000 0.00000 0.00000 0.00066 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 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 56 57 58 59 60 56 8 H 1S 0.20656 57 2S 0.15096 0.25776 58 3PX 0.00000 0.00000 0.00008 59 3PY 0.00000 0.00000 0.00000 0.00023 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78800 3 2PX 0.80882 4 2PY 0.80882 5 2PZ 0.92308 6 3S 0.84750 7 3PX 0.43249 8 3PY 0.43249 9 3PZ 0.57311 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01310 13 4XY 0.00459 14 4XZ 0.00812 15 4YZ 0.00812 16 2 H 1S 0.50810 17 2S 0.16567 18 3PX 0.01285 19 3PY 0.00456 20 3PZ 0.00657 21 3 H 1S 0.50810 22 2S 0.16567 23 3PX 0.00503 24 3PY 0.01237 25 3PZ 0.00657 26 4 B 1S 1.99158 27 2S 0.51494 28 2PX 0.60256 29 2PY 0.60256 30 2PZ 0.31499 31 3S 0.33502 32 3PX 0.25523 33 3PY 0.25523 34 3PZ 0.04279 35 4XX 0.01262 36 4YY 0.01262 37 4ZZ 0.00900 38 4XY 0.00959 39 4XZ 0.00280 40 4YZ 0.00280 41 5 H 1S 0.52258 42 2S 0.58870 43 3PX 0.00353 44 3PY 0.00119 45 3PZ 0.00090 46 6 H 1S 0.52258 47 2S 0.58870 48 3PX 0.00222 49 3PY 0.00249 50 3PZ 0.00090 51 7 H 1S 0.50810 52 2S 0.16567 53 3PX 0.00823 54 3PY 0.00918 55 3PZ 0.00657 56 8 H 1S 0.52258 57 2S 0.58870 58 3PX 0.00132 59 3PY 0.00339 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476091 0.338528 0.338528 0.182709 -0.027544 -0.027544 2 H 0.338528 0.418921 -0.021356 -0.017515 0.003397 -0.001434 3 H 0.338528 -0.021356 0.418921 -0.017515 -0.001434 -0.001438 4 B 0.182709 -0.017515 -0.017515 3.581970 0.417399 0.417399 5 H -0.027544 0.003397 -0.001434 0.417399 0.766605 -0.020048 6 H -0.027544 -0.001434 -0.001438 0.417399 -0.020048 0.766605 7 H 0.338528 -0.021356 -0.021356 -0.017515 -0.001438 0.003397 8 H -0.027544 -0.001438 0.003397 0.417399 -0.020048 -0.020048 7 8 1 N 0.338528 -0.027544 2 H -0.021356 -0.001438 3 H -0.021356 0.003397 4 B -0.017515 0.417399 5 H -0.001438 -0.020048 6 H 0.003397 -0.020048 7 H 0.418921 -0.001434 8 H -0.001434 0.766605 Mulliken charges: 1 1 N -0.591751 2 H 0.302252 3 H 0.302252 4 B 0.035667 5 H -0.116891 6 H -0.116891 7 H 0.302252 8 H -0.116891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315006 4 B -0.315006 APT charges: 1 1 N -0.363782 2 H 0.180648 3 H 0.180651 4 B 0.527741 5 H -0.235319 6 H -0.235302 7 H 0.180651 8 H -0.235314 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178168 4 B -0.178194 Electronic spatial extent (au): = 117.9540 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= -1.2883 YYY= -0.9333 ZZZ= 18.3852 XYY= 1.2883 XXY= 0.9333 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= -106.7295 XXXY= 0.0000 XXXZ= -0.6345 YYYX= 0.0000 YYYZ= -0.4609 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.4609 YYXZ= 0.6345 ZZXY= 0.0000 N-N= 4.043571558151D+01 E-N=-2.729596129723D+02 KE= 8.236793937069D+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 1.348051 6 O -0.503707 1.215902 7 O -0.346799 1.214797 8 O -0.267058 0.723384 9 O -0.267057 0.723385 10 V 0.028180 1.063340 11 V 0.105902 1.055920 12 V 0.105903 1.055922 13 V 0.185559 1.079665 14 V 0.220718 0.666362 15 V 0.220720 0.666366 16 V 0.249632 1.206566 17 V 0.454919 1.389424 18 V 0.454920 1.389419 19 V 0.478559 1.641134 20 V 0.652906 1.724185 21 V 0.652907 1.724184 22 V 0.668657 2.061168 23 V 0.788764 2.226970 24 V 0.801460 2.818077 25 V 0.801462 2.818076 26 V 0.887455 2.303818 27 V 0.956723 2.076611 28 V 0.956723 2.076612 29 V 0.999637 2.325406 30 V 1.185005 2.115823 31 V 1.185006 2.115822 32 V 1.441459 2.589671 33 V 1.548930 2.505645 34 V 1.548930 2.505645 35 V 1.660655 2.851236 36 V 1.761036 2.730506 37 V 1.761037 2.730505 38 V 2.005247 2.906658 39 V 2.086551 2.772383 40 V 2.181208 3.442075 41 V 2.181208 3.442075 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 2.443380 3.302098 47 V 2.448024 3.174404 48 V 2.692066 3.490586 49 V 2.692066 3.490587 50 V 2.724540 3.721865 51 V 2.906839 3.974367 52 V 2.906839 3.974367 53 V 3.040989 4.392933 54 V 3.163946 5.630627 55 V 3.219348 4.595022 56 V 3.219349 4.595022 57 V 3.401978 5.213139 58 V 3.401980 5.213138 59 V 3.636839 7.739170 60 V 4.113465 9.216910 Total kinetic energy from orbitals= 8.236793937069D+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 and 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 -14.26080 2 N 1 S Val( 2S) 1.43843 -0.67171 3 N 1 S Ryd( 3S) 0.00104 1.39020 4 N 1 S Ryd( 4S) 0.00000 3.83678 5 N 1 px Val( 2p) 1.44424 -0.27985 6 N 1 px Ryd( 3p) 0.00047 0.76242 7 N 1 py Val( 2p) 1.44424 -0.27985 8 N 1 py Ryd( 3p) 0.00047 0.76242 9 N 1 pz Val( 2p) 1.62716 -0.30106 10 N 1 pz Ryd( 3p) 0.00338 0.80000 11 N 1 dxy Ryd( 3d) 0.00029 2.38773 12 N 1 dxz Ryd( 3d) 0.00111 2.16246 13 N 1 dyz Ryd( 3d) 0.00111 2.16246 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38773 15 N 1 dz2 Ryd( 3d) 0.00004 2.30061 16 H 2 S Val( 1S) 0.56156 0.09995 17 H 2 S Ryd( 2S) 0.00110 0.55191 18 H 2 px Ryd( 2p) 0.00055 2.88847 19 H 2 py Ryd( 2p) 0.00024 2.32469 20 H 2 pz Ryd( 2p) 0.00031 2.37506 21 H 3 S Val( 1S) 0.56156 0.09995 22 H 3 S Ryd( 2S) 0.00110 0.55191 23 H 3 px Ryd( 2p) 0.00025 2.35713 24 H 3 py Ryd( 2p) 0.00053 2.85603 25 H 3 pz Ryd( 2p) 0.00031 2.37506 26 B 4 S Cor( 1S) 1.99948 -6.58890 27 B 4 S Val( 2S) 0.85096 0.04300 28 B 4 S Ryd( 3S) 0.00019 0.80537 29 B 4 S Ryd( 4S) 0.00001 3.57275 30 B 4 px Val( 2p) 0.95399 0.11568 31 B 4 px Ryd( 3p) 0.00097 0.44945 32 B 4 py Val( 2p) 0.95399 0.11568 33 B 4 py Ryd( 3p) 0.00097 0.44945 34 B 4 pz Val( 2p) 0.40504 0.09573 35 B 4 pz Ryd( 3p) 0.00132 0.48332 36 B 4 dxy Ryd( 3d) 0.00093 1.98511 37 B 4 dxz Ryd( 3d) 0.00008 1.70330 38 B 4 dyz Ryd( 3d) 0.00008 1.70330 39 B 4 dx2y2 Ryd( 3d) 0.00093 1.98511 40 B 4 dz2 Ryd( 3d) 0.00143 1.93895 41 H 5 S Val( 1S) 1.05828 0.04403 42 H 5 S Ryd( 2S) 0.00014 0.80205 43 H 5 px Ryd( 2p) 0.00027 2.87982 44 H 5 py Ryd( 2p) 0.00003 2.35639 45 H 5 pz Ryd( 2p) 0.00008 2.33629 46 H 6 S Val( 1S) 1.05828 0.04403 47 H 6 S Ryd( 2S) 0.00014 0.80205 48 H 6 px Ryd( 2p) 0.00014 2.58773 49 H 6 py Ryd( 2p) 0.00016 2.64848 50 H 6 pz Ryd( 2p) 0.00008 2.33629 51 H 7 S Val( 1S) 0.56156 0.09995 52 H 7 S Ryd( 2S) 0.00110 0.55191 53 H 7 px Ryd( 2p) 0.00037 2.57414 54 H 7 py Ryd( 2p) 0.00041 2.63901 55 H 7 pz Ryd( 2p) 0.00031 2.37506 56 H 8 S Val( 1S) 1.05828 0.04403 57 H 8 S Ryd( 2S) 0.00014 0.80205 58 H 8 px Ryd( 2p) 0.00004 2.38677 59 H 8 py Ryd( 2p) 0.00026 2.84944 60 H 8 pz Ryd( 2p) 0.00008 2.33629 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96201 1.99973 5.95408 0.00820 7.96201 H 2 0.43625 0.00000 0.56156 0.00219 0.56375 H 3 0.43625 0.00000 0.56156 0.00219 0.56375 B 4 -0.17036 1.99948 3.16398 0.00691 5.17036 H 5 -0.05880 0.00000 1.05828 0.00052 1.05880 H 6 -0.05880 0.00000 1.05828 0.00052 1.05880 H 7 0.43625 0.00000 0.56156 0.00219 0.56375 H 8 -0.05880 0.00000 1.05828 0.00052 1.05880 ======================================================================= * 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) B 4 [core]2S( 0.85)2p( 2.31) H 5 1S( 1.06) H 6 1S( 1.06) H 7 1S( 0.56) 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 17.95506 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. (1.99649) BD ( 1) N 1 - H 2 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.7983 0.0143 -0.1694 -0.0030 -0.3433 -0.0045 0.0046 0.0194 -0.0041 -0.0104 0.0021 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0305 0.0065 0.0048 2. (1.99649) BD ( 1) N 1 - H 3 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.2524 -0.0045 0.7760 0.0139 -0.3433 -0.0045 0.0067 -0.0061 0.0189 0.0092 0.0021 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0096 -0.0296 0.0048 3. (1.99381) BD ( 1) N 1 - B 4 ( 81.89%) 0.9049* N 1 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 ( 18.11%) 0.4255* B 4 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 4. (1.99649) BD ( 1) N 1 - H 7 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.5459 0.0098 0.6066 0.0109 0.3433 0.0045 0.0113 0.0133 0.0148 -0.0012 -0.0021 ( 27.86%) 0.5279* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0209 -0.0232 -0.0048 5. (1.99086) BD ( 1) B 4 - H 5 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7984 -0.0068 -0.1690 0.0014 -0.2259 -0.0154 -0.0103 -0.0039 0.0008 0.0232 -0.0157 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0158 0.0034 0.0080 6. (1.99086) BD ( 1) B 4 - H 6 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.5456 0.0046 -0.6069 0.0052 -0.2259 -0.0154 0.0252 0.0027 0.0030 -0.0027 -0.0157 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0108 0.0120 0.0080 7. (1.99086) BD ( 1) B 4 - H 8 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2528 0.0022 0.7759 -0.0066 -0.2259 -0.0154 -0.0149 0.0012 -0.0038 -0.0205 -0.0157 ( 53.13%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0050 -0.0154 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 4 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( 59.81%)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 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 -0.0003 0.0000 0.0000 0.1293 0.9735 0.0007 -0.1784 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 0.0003 -0.0258 -0.0560 0.0000 0.0000 0.1784 -0.0007 0.9735 0.1293 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.72%)p 1.58( 61.21%)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( 99.69%)d 0.00( 0.31%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 19. (0.00000) RY*(10) N 1 s( 1.85%)p 0.31( 0.58%)d52.63( 97.57%) 20. (0.00119) RY*( 1) H 2 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0406 -0.0087 0.2946 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.2078 -0.9782 -0.0012 22. (0.00021) RY*( 3) H 2 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.1353 0.0300 -0.9446 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 -0.0128 0.0395 0.2946 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.9510 0.3092 -0.0012 26. (0.00021) RY*( 3) H 3 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.0416 -0.1321 -0.9446 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00100) RY*( 1) B 4 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 0.0001 0.0000 0.0000 0.0744 0.2435 0.0000 -0.1027 0.0000 29. (0.00100) RY*( 2) B 4 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0133 0.9615 0.0000 0.0000 0.1027 0.0000 0.2435 0.0744 0.0000 30. (0.00066) RY*( 3) B 4 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 31. (0.00002) RY*( 4) B 4 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 32. (0.00000) RY*( 5) B 4 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) B 4 s( 0.00%)p 1.00( 1.81%)d54.36( 98.19%) 34. (0.00000) RY*( 7) B 4 s( 0.00%)p 1.00( 5.96%)d15.78( 94.04%) 35. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 5.90%)d15.95( 94.10%) 36. (0.00000) RY*( 9) B 4 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 37. (0.00000) RY*(10) B 4 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 38. (0.00014) RY*( 1) H 5 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0339 -0.0072 0.1389 39. (0.00001) RY*( 2) H 5 s( 0.14%)p99.99( 99.86%) 40. (0.00001) RY*( 3) H 5 s( 0.01%)p 1.00( 99.99%) 41. (0.00001) RY*( 4) H 5 s( 1.94%)p50.59( 98.06%) 42. (0.00014) RY*( 1) H 6 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0232 -0.0257 0.1389 43. (0.00001) RY*( 2) H 6 s( 0.06%)p99.99( 99.94%) 44. (0.00001) RY*( 3) H 6 s( 0.08%)p99.99( 99.92%) 45. (0.00001) RY*( 4) H 6 s( 1.94%)p50.59( 98.06%) 46. (0.00119) RY*( 1) H 7 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 -0.0278 -0.0308 0.2946 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.7432 0.6690 -0.0012 48. (0.00021) RY*( 3) H 7 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.0936 0.1021 -0.9446 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00014) RY*( 1) H 8 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0107 0.0329 0.1389 51. (0.00001) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) 52. (0.00001) RY*( 3) H 8 s( 0.13%)p99.99( 99.87%) 53. (0.00001) RY*( 4) H 8 s( 1.94%)p50.59( 98.06%) 54. (0.00810) BD*( 1) N 1 - H 2 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.7983 -0.0143 0.1694 0.0030 0.3433 0.0045 -0.0046 -0.0194 0.0041 0.0104 -0.0021 ( 72.14%) -0.8493* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0305 -0.0065 -0.0048 55. (0.00810) BD*( 1) N 1 - H 3 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.2524 0.0045 -0.7760 -0.0139 0.3433 0.0045 -0.0067 0.0061 -0.0189 -0.0092 -0.0021 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0096 0.0296 -0.0048 56. (0.00526) BD*( 1) N 1 - B 4 ( 18.11%) 0.4255* N 1 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 ( 81.89%) -0.9049* B 4 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 57. (0.00810) BD*( 1) N 1 - H 7 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.5459 -0.0098 -0.6066 -0.0109 -0.3433 -0.0045 -0.0113 -0.0133 -0.0148 0.0012 0.0021 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0209 0.0232 0.0048 58. (0.00206) BD*( 1) B 4 - H 5 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7984 -0.0068 -0.1690 0.0014 -0.2259 -0.0154 -0.0103 -0.0039 0.0008 0.0232 -0.0157 ( 46.87%) -0.6846* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0158 0.0034 0.0080 59. (0.00206) BD*( 1) B 4 - H 6 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.5456 0.0046 -0.6069 0.0052 -0.2259 -0.0154 0.0252 0.0027 0.0030 -0.0027 -0.0157 ( 46.87%) -0.6846* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0108 0.0120 0.0080 60. (0.00206) BD*( 1) B 4 - H 8 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2528 0.0022 0.7759 -0.0066 -0.2259 -0.0154 -0.0149 0.0012 -0.0038 -0.0205 -0.0157 ( 46.87%) -0.6846* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0050 -0.0154 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 ======================================================================================== 1. BD ( 1) N 1 - H 2 69.0 168.0 67.3 168.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 288.0 67.3 288.0 1.7 -- -- -- 4. BD ( 1) N 1 - H 7 69.0 48.0 67.3 48.0 1.7 -- -- -- 5. BD ( 1) B 4 - H 5 104.6 348.0 106.6 348.0 2.0 -- -- -- 6. BD ( 1) B 4 - H 6 104.6 228.0 106.6 228.0 2.0 -- -- -- 7. BD ( 1) B 4 - H 8 104.6 108.0 106.6 108.0 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 - H 2 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 2. BD ( 1) N 1 - H 3 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 3. BD ( 1) N 1 - B 4 / 20. RY*( 1) H 2 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 24. RY*( 1) H 3 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 46. RY*( 1) H 7 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.035 3. BD ( 1) N 1 - B 4 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 3. BD ( 1) N 1 - B 4 / 57. BD*( 1) N 1 - H 7 1.47 1.02 0.035 4. BD ( 1) N 1 - H 7 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 5. BD ( 1) B 4 - H 5 / 54. BD*( 1) N 1 - H 2 2.14 0.76 0.036 5. BD ( 1) B 4 - H 5 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 6. BD ( 1) B 4 - H 6 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 6. BD ( 1) B 4 - H 6 / 57. BD*( 1) N 1 - H 7 2.14 0.76 0.036 7. BD ( 1) B 4 - H 8 / 55. BD*( 1) N 1 - H 3 2.14 0.76 0.036 7. BD ( 1) B 4 - H 8 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 8. CR ( 1) N 1 / 30. RY*( 3) B 4 0.91 14.87 0.104 8. CR ( 1) N 1 / 56. BD*( 1) N 1 - B 4 0.51 14.53 0.077 9. CR ( 1) B 4 / 56. BD*( 1) N 1 - B 4 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 - H 2 1.99649 -0.67483 56(g) 2. BD ( 1) N 1 - H 3 1.99649 -0.67483 56(g) 3. BD ( 1) N 1 - B 4 1.99381 -0.59757 54(g),55(g),57(g),20(v) 24(v),46(v) 4. BD ( 1) N 1 - H 7 1.99649 -0.67483 56(g) 5. BD ( 1) B 4 - H 5 1.99086 -0.33991 54(v),56(g) 6. BD ( 1) B 4 - H 6 1.99086 -0.33991 57(v),56(g) 7. BD ( 1) B 4 - H 8 1.99086 -0.33991 55(v),56(g) 8. CR ( 1) N 1 1.99973 -14.26067 30(v),56(g) 9. CR ( 1) B 4 1.99947 -6.58896 56(g) 10. RY*( 1) N 1 0.00048 1.25746 11. RY*( 2) N 1 0.00032 2.28877 12. RY*( 3) N 1 0.00032 2.28877 13. RY*( 4) N 1 0.00003 0.95536 14. RY*( 5) N 1 0.00000 3.82304 15. RY*( 6) N 1 0.00000 2.25338 16. RY*( 7) N 1 0.00000 0.76430 17. RY*( 8) N 1 0.00000 0.76432 18. RY*( 9) N 1 0.00000 2.25336 19. RY*( 10) N 1 0.00000 2.29873 20. RY*( 1) H 2 0.00119 0.72048 21. RY*( 2) H 2 0.00022 2.29810 22. RY*( 3) H 2 0.00021 2.15089 23. RY*( 4) H 2 0.00001 2.96052 24. RY*( 1) H 3 0.00119 0.72048 25. RY*( 2) H 3 0.00022 2.29810 26. RY*( 3) H 3 0.00021 2.15089 27. RY*( 4) H 3 0.00001 2.96052 28. RY*( 1) B 4 0.00100 0.54801 29. RY*( 2) B 4 0.00100 0.54801 30. RY*( 3) B 4 0.00066 0.60751 31. RY*( 4) B 4 0.00002 0.82438 32. RY*( 5) B 4 0.00000 3.51435 33. RY*( 6) B 4 0.00000 1.95284 34. RY*( 7) B 4 0.00000 1.63552 35. RY*( 8) B 4 0.00000 1.63329 36. RY*( 9) B 4 0.00000 1.94553 37. RY*( 10) B 4 0.00000 1.83595 38. RY*( 1) H 5 0.00014 0.83251 39. RY*( 2) H 5 0.00001 2.88214 40. RY*( 3) H 5 0.00001 2.35647 41. RY*( 4) H 5 0.00001 2.30123 42. RY*( 1) H 6 0.00014 0.83251 43. RY*( 2) H 6 0.00001 2.58895 44. RY*( 3) H 6 0.00001 2.64966 45. RY*( 4) H 6 0.00001 2.30123 46. RY*( 1) H 7 0.00119 0.72049 47. RY*( 2) H 7 0.00022 2.29810 48. RY*( 3) H 7 0.00021 2.15089 49. RY*( 4) H 7 0.00001 2.96052 50. RY*( 1) H 8 0.00014 0.83251 51. RY*( 2) H 8 0.00001 2.38693 52. RY*( 3) H 8 0.00001 2.85168 53. RY*( 4) H 8 0.00001 2.30123 54. BD*( 1) N 1 - H 2 0.00810 0.41833 55. BD*( 1) N 1 - H 3 0.00810 0.41833 56. BD*( 1) N 1 - B 4 0.00526 0.26728 57. BD*( 1) N 1 - H 7 0.00810 0.41833 58. BD*( 1) B 4 - H 5 0.00206 0.48733 59. BD*( 1) B 4 - H 6 0.00206 0.48733 60. BD*( 1) B 4 - H 8 0.00206 0.48733 ------------------------------- 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 --- -12.2274 -0.2192 -0.0096 0.1953 15.4997 15.5736 Low frequencies --- 263.4795 631.2948 638.2338 Diagonal vibrational polarizability: 2.5458398 2.5457665 5.0415558 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 -- 263.4792 631.2947 638.2338 Red. masses -- 1.0078 5.0073 1.0452 Frc consts -- 0.0412 1.1758 0.2508 IR Inten -- 0.0000 14.1314 3.5645 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 -0.04 0.02 0.00 2 1 -0.09 -0.44 0.00 0.00 0.00 0.36 0.16 -0.07 0.58 3 1 0.43 0.14 0.00 0.00 0.00 0.36 0.19 -0.05 -0.37 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 0.01 0.00 5 1 -0.08 -0.36 0.00 0.03 -0.01 -0.29 0.10 -0.05 0.45 6 1 -0.27 0.24 0.00 -0.02 -0.02 -0.29 0.13 -0.07 -0.16 7 1 -0.33 0.30 0.00 0.00 0.00 0.36 0.19 -0.09 -0.21 8 1 0.35 0.11 0.00 -0.01 0.03 -0.29 0.13 -0.03 -0.29 4 5 6 E E E Frequencies -- 638.2363 1068.8537 1068.8548 Red. masses -- 1.0452 1.3343 1.3343 Frc consts -- 0.2509 0.8981 0.8981 IR Inten -- 3.5668 40.4758 40.4786 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.04 0.00 0.10 0.03 0.00 -0.03 0.10 0.00 2 1 -0.07 -0.20 -0.10 -0.07 -0.04 -0.40 0.01 -0.12 0.20 3 1 -0.09 -0.17 -0.45 -0.12 -0.03 0.03 0.01 -0.07 -0.45 4 5 0.01 0.03 0.00 -0.13 -0.03 0.00 0.03 -0.13 0.00 5 1 -0.05 -0.15 -0.08 0.05 0.07 0.57 0.01 0.15 -0.27 6 1 -0.03 -0.11 0.43 0.09 -0.04 -0.52 -0.09 0.11 -0.35 7 1 -0.05 -0.17 0.55 -0.09 0.01 0.37 0.05 -0.10 0.25 8 1 -0.07 -0.11 -0.35 0.16 0.05 -0.05 0.00 0.04 0.63 7 8 9 A E E Frequencies -- 1196.1456 1203.6497 1203.6508 Red. masses -- 1.1450 1.0608 1.0608 Frc consts -- 0.9652 0.9055 0.9055 IR Inten -- 109.0376 3.4686 3.4683 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 0.02 -0.01 0.00 0.02 0.01 0.00 0.01 4 5 0.00 0.00 0.11 -0.02 -0.07 0.00 0.07 -0.02 0.00 5 1 -0.17 0.04 -0.55 0.14 0.73 -0.03 0.15 0.05 0.28 6 1 0.12 0.13 -0.55 -0.31 0.12 0.26 -0.47 0.50 -0.11 7 1 0.00 0.00 0.02 0.01 0.00 -0.02 0.01 -0.01 0.01 8 1 0.05 -0.16 -0.55 0.45 0.03 -0.23 -0.56 -0.26 -0.17 10 11 12 A E E Frequencies -- 1328.3686 1675.9870 1675.9882 Red. masses -- 1.1790 1.0556 1.0556 Frc consts -- 1.2258 1.7469 1.7469 IR Inten -- 113.7872 27.5634 27.5645 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 0.01 -0.06 0.00 -0.06 -0.01 0.00 2 1 -0.21 0.04 -0.53 0.20 0.66 0.12 -0.07 0.33 -0.26 3 1 0.07 -0.20 -0.53 0.12 -0.12 -0.28 0.70 0.24 0.03 4 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 7 1 0.14 0.16 -0.53 -0.51 0.34 0.17 0.24 -0.38 0.23 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.00 13 14 15 A E E Frequencies -- 2472.7683 2533.0769 2533.0777 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6811 4.2252 4.2252 IR Inten -- 67.1204 231.1919 231.1744 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 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 5 0.00 0.00 0.04 0.10 -0.01 0.00 0.01 0.10 0.00 5 1 0.55 -0.12 -0.15 -0.76 0.16 0.21 0.11 -0.01 -0.03 6 1 -0.37 -0.41 -0.15 -0.31 -0.37 -0.13 -0.42 -0.45 -0.17 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 8 1 -0.17 0.53 -0.15 -0.08 0.28 -0.08 0.23 -0.69 0.20 16 17 18 A E E Frequencies -- 3464.2117 3581.2915 3581.2925 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2615 8.2527 8.2527 IR Inten -- 2.5304 27.9581 27.9603 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.07 0.04 0.00 0.04 -0.07 0.00 2 1 0.54 -0.11 -0.18 -0.57 0.13 0.22 -0.48 0.09 0.18 3 1 -0.17 0.52 -0.18 0.05 -0.11 0.05 -0.23 0.72 -0.28 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.37 -0.41 -0.18 -0.47 -0.53 -0.27 0.19 0.19 0.10 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 5 and mass 11.00931 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 -- 24.55505 103.16200 103.16200 X 0.00000 0.08305 0.99655 Y 0.00000 0.99655 -0.08305 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52733 0.83959 0.83959 Rotational constants (GHZ): 73.49776 17.49424 17.49424 Zero-point vibrational energy 183976.4 (Joules/Mol) 43.97143 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.09 908.29 918.27 918.28 1537.84 (Kelvin) 1537.84 1720.98 1731.78 1731.78 1911.22 2411.37 2411.37 3557.76 3644.53 3644.53 4984.22 5152.67 5152.67 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074863 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150771 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.019 57.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.607 6.057 3.115 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.126393D-21 -21.898277 -50.422647 Total V=0 0.215260D+11 10.332964 23.792529 Vib (Bot) 0.963084D-32 -32.016336 -73.720338 Vib (Bot) 1 0.735912D+00 -0.133174 -0.306645 Vib (V=0) 0.164023D+01 0.214905 0.494838 Vib (V=0) 1 0.138970D+01 0.142921 0.329088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192892D+04 3.285315 7.564718 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000112 0.000000067 -0.000157716 2 1 -0.000003841 -0.000012303 -0.000003428 3 1 0.000012361 0.000002836 -0.000003511 4 5 0.000000120 -0.000000013 0.000222059 5 1 0.000012724 0.000042385 -0.000018041 6 1 0.000030192 -0.000032368 -0.000017973 7 1 -0.000008665 0.000009350 -0.000003399 8 1 -0.000043002 -0.000009954 -0.000017992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222059 RMS 0.000058291 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 --- 0.00265 0.01754 0.01754 0.04243 0.05833 Eigenvalues --- 0.05833 0.08904 0.08904 0.12348 0.14020 Eigenvalues --- 0.14020 0.19786 0.30435 0.50906 0.50906 Eigenvalues --- 0.61195 0.94791 0.94791 Angle between quadratic step and forces= 53.00 degrees. ClnCor: largest displacement from symmetrization is 4.29D-06 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 4. TrRot= 0.000000 0.000000 0.000038 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 1.38225 -0.00016 0.00000 -0.00063 -0.00059 1.38166 X2 -0.37297 0.00000 0.00000 0.00043 0.00043 -0.37254 Y2 -1.75734 -0.00001 0.00000 -0.00012 -0.00012 -1.75746 Z2 2.07264 0.00000 0.00000 -0.00058 -0.00054 2.07210 X3 1.70839 0.00001 0.00000 -0.00011 -0.00011 1.70827 Y3 0.55567 0.00000 0.00000 0.00043 0.00043 0.55610 Z3 2.07264 0.00000 0.00000 -0.00058 -0.00054 2.07210 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 -1.77089 0.00022 0.00000 0.00108 0.00111 -1.76978 X5 0.45823 0.00001 0.00000 0.00037 0.00037 0.45859 Y5 2.16429 0.00004 0.00000 -0.00001 -0.00001 2.16428 Z5 -2.34640 -0.00002 0.00000 0.00033 0.00037 -2.34603 X6 1.64521 0.00003 0.00000 -0.00019 -0.00019 1.64502 Y6 -1.47898 -0.00003 0.00000 -0.00031 -0.00031 -1.47929 Z6 -2.34640 -0.00002 0.00000 0.00033 0.00037 -2.34603 X7 -1.33542 -0.00001 0.00000 -0.00032 -0.00032 -1.33574 Y7 1.20167 0.00001 0.00000 -0.00031 -0.00031 1.20136 Z7 2.07264 0.00000 0.00000 -0.00058 -0.00054 2.07210 X8 -2.10344 -0.00004 0.00000 -0.00018 -0.00018 -2.10362 Y8 -0.68531 -0.00001 0.00000 0.00032 0.00032 -0.68499 Z8 -2.34640 -0.00002 0.00000 0.00033 0.00037 -2.34603 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-1.695321D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d,p)|B1H6N1|NS3516|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency and MOs||0,1|N,-0.0000000556,0.,0.731454|H,-0.197365 ,-0.929946,1.096795|H,0.9040392768,0.2940499443,1.096795|B,-0.00000005 56,0.,-0.937117|H,0.242483,1.145291,-1.241659|H,0.8706095174,-0.782641 9861,-1.241659|H,-0.7066744435,0.6358960557,1.096795|H,-1.1130926841,- 0.3626490139,-1.241659||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246 895|RMSD=6.082e-009|RMSF=5.829e-005|ZeroPoint=0.0700729|Thermal=0.0739 183|Dipole=0.,0.,2.1885404|DipoleDeriv=-0.1988246,0.0000063,0.0000173, 0.000048,-0.1988231,-0.0000233,0.000014,0.0000075,-0.6936983,0.2024304 ,-0.0064654,0.0077052,-0.0064637,0.1733209,0.0363639,0.0125322,0.05918 83,0.1661917,0.1750029,-0.0093693,-0.0353419,-0.0093732,0.2007545,-0.0 115061,-0.0575264,-0.0187312,0.166195,0.3993755,0.0000609,-0.0000012,- 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,-0.00049341,0.00042826,0.00191972,0.04571215,0.01491628,0.05020178||- 0.00000011,-0.00000007,0.00015772,0.00000384,0.00001230,0.00000343,-0. 00001236,-0.00000284,0.00000351,-0.00000012,0.00000001,-0.00022206,-0. 00001272,-0.00004239,0.00001804,-0.00003019,0.00003237,0.00001797,0.00 000867,-0.00000935,0.00000340,0.00004300,0.00000995,0.00001799|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:42:33 2018.