Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6660. 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 02-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mfc16\Computational Lab\inorganic Comp lab\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; ----------------- NH3-BH3 frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09687 -0.43919 0.84321 H -1.09677 0.94989 -0.04133 H -1.09676 -0.51069 -0.80198 H 1.24186 0.54114 -1.03844 H 1.24174 0.62878 0.98788 H 1.24175 -1.16992 0.05061 B 0.93678 -0.00001 0.00001 N -0.73127 0.00001 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 -0.439186 0.843210 2 1 0 -1.096772 0.949887 -0.041325 3 1 0 -1.096759 -0.510690 -0.801982 4 1 0 1.241864 0.541138 -1.038439 5 1 0 1.241742 0.628782 0.987881 6 1 0 1.241752 -1.169923 0.050608 7 5 0 0.936783 -0.000010 0.000010 8 7 0 -0.731268 0.000006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646745 1.646780 0.000000 4 H 3.157737 2.574982 2.575153 0.000000 5 H 2.574992 2.575077 3.157625 2.028215 0.000000 6 H 2.575138 3.157648 2.574904 2.028239 2.028255 7 B 2.244905 2.244852 2.244834 1.210079 1.210070 8 N 1.018605 1.018614 1.018611 2.294434 2.294349 6 7 8 6 H 0.000000 7 B 1.210067 0.000000 8 N 2.294363 1.668051 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 0.441048 -0.842237 2 1 0 -1.096772 -0.949976 0.039227 3 1 0 -1.096759 0.508918 0.803108 4 1 0 1.241864 -0.543431 1.037241 5 1 0 1.241742 -0.626599 -0.989268 6 1 0 1.241752 1.170032 -0.048024 7 5 0 0.936783 0.000010 -0.000010 8 7 0 -0.731268 -0.000006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667894 17.4992925 17.4991830 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 40.4347250184 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-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. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246900936 A.U. after 11 cycles NFock= 11 Conv=0.63D-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=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.70D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.43D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.29D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44146 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.19326 -0.19428 2 2S -0.00040 0.00134 0.01201 0.10902 -0.10960 3 3PX -0.00003 0.00023 0.00528 0.00461 -0.00464 4 3PY 0.00004 -0.00006 -0.00856 0.00458 0.01068 5 3PZ -0.00007 0.00012 0.01635 0.00985 -0.00189 6 2 H 1S 0.00022 0.00012 0.13830 -0.26487 -0.07023 7 2S -0.00040 0.00134 0.01201 -0.14942 -0.03962 8 3PX -0.00003 0.00023 0.00528 -0.00632 -0.00168 9 3PY -0.00008 0.00013 0.01845 -0.00916 -0.00191 10 3PZ 0.00000 -0.00001 -0.00076 -0.00274 0.01186 11 3 H 1S 0.00022 0.00012 0.13830 0.07163 0.26450 12 2S -0.00040 0.00134 0.01201 0.04041 0.14921 13 3PX -0.00003 0.00023 0.00528 0.00171 0.00631 14 3PY 0.00004 -0.00007 -0.00988 0.00862 -0.00752 15 3PZ 0.00007 -0.00011 -0.01559 -0.00836 -0.00592 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01424 0.01431 17 2S 0.00008 0.00506 0.00792 -0.01365 0.01372 18 3PX 0.00002 -0.00009 -0.00083 0.00042 -0.00042 19 3PY 0.00001 0.00014 0.00062 0.00042 0.00071 20 3PZ -0.00001 -0.00026 -0.00119 0.00058 0.00002 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00528 -0.01948 22 2S 0.00008 0.00507 0.00792 -0.00506 -0.01867 23 3PX 0.00002 -0.00009 -0.00083 0.00016 0.00057 24 3PY 0.00001 0.00016 0.00072 0.00068 -0.00043 25 3PZ 0.00001 0.00025 0.00113 -0.00057 -0.00024 26 6 H 1S 0.00004 -0.00063 0.00783 0.01950 0.00518 27 2S 0.00008 0.00506 0.00792 0.01869 0.00497 28 3PX 0.00002 -0.00009 -0.00083 -0.00057 -0.00015 29 3PY -0.00001 -0.00030 -0.00134 -0.00044 -0.00008 30 3PZ 0.00000 0.00001 0.00005 -0.00022 0.00088 31 7 B 1S -0.00001 0.99298 -0.02704 0.00001 -0.00001 32 2S -0.00017 0.05630 0.03784 -0.00002 0.00002 33 2PX -0.00021 -0.00146 -0.04152 0.00001 -0.00001 34 2PY 0.00000 0.00000 0.00000 0.04529 0.01403 35 2PZ 0.00000 0.00000 0.00000 -0.01403 0.04529 36 3S -0.00073 -0.02600 -0.01980 -0.00001 0.00001 37 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00173 -0.00053 39 3PZ 0.00000 0.00000 0.00000 0.00054 -0.00173 40 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00077 0.00014 42 4ZZ 0.00000 -0.00921 -0.00343 -0.00077 -0.00014 43 4XY 0.00000 0.00000 0.00000 -0.00697 -0.00216 44 4XZ 0.00000 0.00000 0.00000 0.00216 -0.00697 45 4YZ 0.00000 0.00000 0.00000 0.00016 -0.00089 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42802 -0.00001 0.00000 48 2PX -0.00085 -0.00036 -0.06394 -0.00005 0.00005 49 2PY 0.00000 0.00000 0.00000 0.47267 0.14641 50 2PZ 0.00000 0.00000 0.00001 -0.14641 0.47267 51 3S 0.00450 0.00152 0.43481 -0.00001 0.00000 52 3PX 0.00033 0.00170 -0.02085 -0.00003 0.00003 53 3PY 0.00000 0.00000 0.00000 0.24177 0.07489 54 3PZ 0.00000 0.00000 0.00000 -0.07489 0.24177 55 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.01223 -0.00218 57 4ZZ -0.00828 -0.00020 -0.00880 0.01223 0.00219 58 4XY 0.00000 0.00000 0.00000 -0.01858 -0.00575 59 4XZ 0.00000 0.00000 0.00000 0.00576 -0.01858 60 4YZ 0.00000 0.00000 0.00000 -0.00252 0.01413 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 0.02811 1 1 H 1S -0.06598 -0.04112 -0.02026 0.06307 -0.06483 2 2S -0.03294 -0.06123 -0.02133 0.06637 -0.84307 3 3PX 0.00819 0.00995 0.00069 -0.00215 0.00242 4 3PY 0.00284 0.00136 -0.00130 -0.00095 -0.00552 5 3PZ -0.00543 -0.00260 -0.00106 0.00068 0.01055 6 2 H 1S -0.06603 -0.04111 0.06476 -0.01399 -0.06483 7 2S -0.03297 -0.06123 0.06815 -0.01472 -0.84306 8 3PX 0.00819 0.00995 -0.00221 0.00048 0.00242 9 3PY -0.00612 -0.00293 0.00106 -0.00030 0.01190 10 3PZ 0.00025 0.00012 -0.00041 -0.00167 -0.00049 11 3 H 1S -0.06602 -0.04111 -0.04449 -0.04909 -0.06482 12 2S -0.03297 -0.06123 -0.04682 -0.05167 -0.84305 13 3PX 0.00819 0.00995 0.00152 0.00168 0.00242 14 3PY 0.00328 0.00157 -0.00068 0.00141 -0.00637 15 3PZ 0.00517 0.00248 0.00131 0.00007 -0.01006 16 4 H 1S 0.10018 -0.13727 -0.08322 0.25881 0.01760 17 2S 0.07594 -0.14670 -0.09737 0.30284 -0.10494 18 3PX -0.00295 -0.00065 0.00152 -0.00471 0.00460 19 3PY 0.00340 -0.00278 0.00378 0.00394 0.00077 20 3PZ -0.00648 0.00530 0.00391 -0.00394 -0.00148 21 5 H 1S 0.10019 -0.13724 -0.18253 -0.20148 0.01760 22 2S 0.07595 -0.14667 -0.21357 -0.23576 -0.10497 23 3PX -0.00295 -0.00065 0.00332 0.00367 0.00459 24 3PY 0.00392 -0.00320 0.00139 -0.00529 0.00089 25 3PZ 0.00618 -0.00506 -0.00532 -0.00155 0.00141 26 6 H 1S 0.10019 -0.13724 0.26575 -0.05735 0.01760 27 2S 0.07595 -0.14668 0.31096 -0.06711 -0.10496 28 3PX -0.00295 -0.00065 -0.00484 0.00104 0.00460 29 3PY -0.00731 0.00598 -0.00541 0.00139 -0.00167 30 3PZ 0.00030 -0.00025 0.00137 0.00525 0.00007 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24180 -0.16417 0.00001 -0.00001 0.01916 33 2PX -0.07408 -0.23494 0.00000 -0.00001 0.11811 34 2PY 0.00000 0.00001 0.36886 -0.06388 0.00001 35 2PZ -0.00001 -0.00002 0.06389 0.36885 -0.00001 36 3S 0.15365 -0.13998 -0.00001 0.00001 0.21153 37 3PX -0.01272 -0.04996 0.00000 0.00000 0.22367 38 3PY 0.00000 0.00000 0.15497 -0.02684 0.00001 39 3PZ 0.00000 -0.00001 0.02685 0.15498 -0.00002 40 4XX 0.01028 0.03163 0.00000 0.00000 -0.00569 41 4YY -0.00312 -0.01772 0.02009 -0.00610 -0.00123 42 4ZZ -0.00312 -0.01772 -0.02009 0.00609 -0.00123 43 4XY 0.00000 0.00000 0.00588 -0.00102 0.00000 44 4XZ 0.00000 0.00000 0.00102 0.00588 0.00000 45 4YZ 0.00000 0.00000 -0.00704 -0.02320 0.00000 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12066 0.00000 0.00001 0.19938 48 2PX 0.39116 0.38004 -0.00001 0.00003 -0.16052 49 2PY 0.00004 0.00001 -0.07083 0.01227 -0.00001 50 2PZ -0.00007 -0.00002 -0.01227 -0.07082 0.00001 51 3S 0.05279 0.22894 0.00000 0.00002 1.77327 52 3PX 0.24652 0.25602 0.00000 0.00003 -0.30133 53 3PY 0.00002 0.00001 -0.02298 0.00398 0.00000 54 3PZ -0.00004 -0.00001 -0.00399 -0.02298 0.00002 55 4XX 0.00291 -0.01054 0.00000 0.00000 -0.02853 56 4YY -0.00144 0.00033 0.00530 -0.00161 -0.04114 57 4ZZ -0.00144 0.00033 -0.00530 0.00161 -0.04114 58 4XY 0.00000 0.00000 0.01563 -0.00271 0.00000 59 4XZ 0.00000 0.00000 0.00271 0.01563 0.00000 60 4YZ 0.00000 0.00000 -0.00186 -0.00612 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.08770 -0.10754 0.04230 -0.05312 -0.01186 2 2S -0.99334 -1.21817 0.43321 -0.10072 -0.02267 3 3PX 0.00361 0.00443 0.00399 0.01803 0.00403 4 3PY -0.00696 0.00291 0.00095 -0.00017 -0.00133 5 3PZ -0.00035 0.00557 -0.00182 0.00100 -0.00045 6 2 H 1S -0.04929 0.12972 0.04233 0.01628 0.05191 7 2S -0.55825 1.46933 0.43319 0.03060 0.09860 8 3PX 0.00203 -0.00534 0.00399 -0.00553 -0.01763 9 3PY 0.00133 -0.00444 -0.00205 -0.00024 -0.00096 10 3PZ -0.00770 -0.00272 0.00008 0.00137 -0.00039 11 3 H 1S 0.13699 -0.02217 0.04233 0.03682 -0.04005 12 2S 1.55162 -0.25118 0.43321 0.06997 -0.07595 13 3PX -0.00564 0.00091 0.00399 -0.01251 0.01360 14 3PY 0.00355 0.00641 0.00110 -0.00053 -0.00121 15 3PZ 0.00316 -0.00494 0.00173 0.00113 -0.00010 16 4 H 1S 0.00461 0.00567 -0.04525 0.10170 0.02271 17 2S -0.01728 -0.02095 -0.31417 1.84888 0.41312 18 3PX 0.00226 0.00277 0.01322 0.00017 0.00004 19 3PY 0.00136 -0.00135 0.00181 -0.00335 0.01490 20 3PZ 0.00100 -0.00035 -0.00346 -0.00171 0.00782 21 5 H 1S -0.00721 0.00116 -0.04529 -0.07051 0.07670 22 2S 0.02687 -0.00450 -0.31464 -1.28185 1.39457 23 3PX -0.00353 0.00057 0.01322 -0.00012 0.00013 24 3PY -0.00007 -0.00183 0.00209 0.01074 0.00984 25 3PZ 0.00053 0.00108 0.00330 -0.00677 -0.00627 26 6 H 1S 0.00260 -0.00682 -0.04528 -0.03116 -0.09942 27 2S -0.00954 0.02550 -0.31455 -0.56640 -1.80762 28 3PX 0.00127 -0.00335 0.01322 -0.00005 -0.00016 29 3PY 0.00023 -0.00035 -0.00390 -0.00069 0.00017 30 3PZ 0.00200 0.00078 0.00016 -0.01644 0.00516 31 7 B 1S 0.00001 0.00001 0.03311 0.00002 0.00000 32 2S -0.00001 -0.00001 -0.02364 -0.00002 0.00000 33 2PX 0.00001 0.00001 0.36095 -0.00007 0.00000 34 2PY -0.01279 0.02983 0.00003 0.07865 0.29246 35 2PZ -0.02982 -0.01279 -0.00006 -0.29246 0.07865 36 3S -0.00005 -0.00006 -0.16979 -0.00030 -0.00003 37 3PX 0.00000 0.00002 1.36282 -0.00039 -0.00004 38 3PY 0.05511 -0.12915 0.00010 0.49178 1.82839 39 3PZ 0.12917 0.05506 -0.00033 -1.82826 0.49181 40 4XX 0.00000 0.00000 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0.29656 0.00014 0.39554 54 3PZ 0.85635 0.29659 0.12209 -0.00036 0.42027 55 4XX 0.00000 -0.00089 -0.00015 -0.74628 -0.00005 56 4YY -0.00420 -0.04126 0.07410 0.43255 0.06987 57 4ZZ 0.00420 0.04225 -0.07393 0.43256 -0.06988 58 4XY -0.05011 -0.12953 0.31491 0.00003 0.23372 59 4XZ -0.37920 0.31485 0.12952 -0.00036 0.24838 60 4YZ 0.61777 -0.08536 -0.04820 0.00012 -0.11030 46 47 48 49 50 V V V V V Eigenvalues -- 2.44309 2.44800 2.69147 2.69149 2.72445 1 1 H 1S -0.03944 0.05074 0.00141 -0.00062 0.00276 2 2S -0.21873 -0.04825 -0.22543 0.10303 0.18849 3 3PX -0.30125 0.01103 -0.12792 0.05834 -0.58582 4 3PY -0.11988 0.01002 0.13537 0.15643 -0.12619 5 3PZ -0.04783 -0.01971 -0.05783 0.14081 0.24089 6 2 H 1S 0.03144 0.05082 -0.00015 0.00152 0.00275 7 2S 0.17505 -0.04788 0.02361 -0.24682 0.18843 8 3PX 0.24097 0.01153 0.01305 -0.13974 -0.58584 9 3PY 0.00008 -0.02210 0.02121 -0.12394 0.27162 10 3PZ 0.25726 0.00101 0.22238 0.02651 -0.01128 11 3 H 1S 0.00788 0.05078 -0.00123 -0.00088 0.00275 12 2S 0.04379 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0.00003 0.69105 53 3PY 0.42031 0.00054 0.01178 -0.21895 0.00004 54 3PZ -0.39563 -0.00021 -0.21892 -0.01181 0.00008 55 4XX -0.00031 0.26542 -0.00029 -0.00005 -0.61809 56 4YY 0.09560 -0.05685 0.02334 -0.12900 0.38588 57 4ZZ -0.09545 -0.05707 -0.02300 0.12907 0.38593 58 4XY 0.24841 0.00032 0.00258 -0.04799 0.00002 59 4XZ -0.23378 -0.00013 -0.04803 -0.00250 0.00011 60 4YZ 0.08064 0.00001 0.14898 0.02682 -0.00006 51 52 53 54 55 V V V V V Eigenvalues -- 2.90638 2.90641 3.04012 3.16336 3.21872 1 1 H 1S 0.01405 -0.00403 -0.11124 -0.38379 -0.07917 2 2S -0.09960 0.02844 -0.11772 -0.47547 -0.05291 3 3PX 0.41961 -0.12009 -0.07024 -0.24237 -0.02355 4 3PY 0.20692 0.62532 0.09809 0.29219 0.15467 5 3PZ 0.04541 0.34537 -0.18735 -0.55806 -0.02578 6 2 H 1S -0.00353 0.01418 -0.11128 -0.38384 -0.36162 7 2S 0.02511 -0.10049 -0.11775 -0.47549 -0.24178 8 3PX -0.10574 0.42347 -0.07036 -0.24233 -0.10746 9 3PY 0.04375 -0.04878 -0.21134 -0.62948 -0.42841 10 3PZ 0.71952 0.18220 0.00879 0.02596 0.09876 11 3 H 1S 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0.00000 0.00000 0.00118 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00015 -0.00015 0.00000 0.00000 0.00000 48 2PX -0.00049 -0.00049 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00061 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00061 0.00000 51 3S -0.00170 -0.00170 0.00000 0.00000 0.00000 52 3PX -0.00334 -0.00334 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00077 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 55 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.60306 49 2PY 0.00000 0.00000 0.00000 0.50004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50005 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20259 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13182 55 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00065 -0.00515 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.25351 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.12921 55 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 56 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 57 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ -0.00002 0.00067 58 4XY 0.00000 0.00000 0.00126 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00657 4 3PY 0.00612 5 3PZ 0.01128 6 2 H 1S 0.50802 7 2S 0.16573 8 3PX 0.00657 9 3PY 0.01322 10 3PZ 0.00418 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00657 14 3PY 0.00676 15 3PZ 0.01064 16 4 H 1S 0.52245 17 2S 0.58890 18 3PX 0.00090 19 3PY 0.00163 20 3PZ 0.00308 21 5 H 1S 0.52245 22 2S 0.58890 23 3PX 0.00090 24 3PY 0.00181 25 3PZ 0.00290 26 6 H 1S 0.52246 27 2S 0.58891 28 3PX 0.00090 29 3PY 0.00363 30 3PZ 0.00108 31 7 B 1S 1.99158 32 2S 0.51484 33 2PX 0.31531 34 2PY 0.60231 35 2PZ 0.60230 36 3S 0.33514 37 3PX 0.04272 38 3PY 0.25533 39 3PZ 0.25534 40 4XX 0.00904 41 4YY 0.01262 42 4ZZ 0.01262 43 4XY 0.00281 44 4XZ 0.00281 45 4YZ 0.00958 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.92303 49 2PY 0.80877 50 2PZ 0.80878 51 3S 0.84750 52 3PX 0.57287 53 3PY 0.43257 54 3PZ 0.43257 55 4XX -0.01309 56 4YY -0.01099 57 4ZZ -0.01099 58 4XY 0.00812 59 4XZ 0.00812 60 4YZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418967 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418963 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021355 0.418973 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766720 -0.020041 -0.020039 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766724 -0.020033 6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020033 0.766733 7 B -0.017533 -0.017536 -0.017538 0.417338 0.417339 0.417334 8 N 0.338485 0.338483 0.338480 -0.027538 -0.027547 -0.027546 7 8 1 H -0.017533 0.338485 2 H -0.017536 0.338483 3 H -0.017538 0.338480 4 H 0.417338 -0.027538 5 H 0.417339 -0.027547 6 H 0.417334 -0.027546 7 B 3.582085 0.182855 8 N 0.182855 6.475920 Mulliken charges: 1 1 H 0.302276 2 H 0.302279 3 H 0.302277 4 H -0.116960 5 H -0.116964 6 H -0.116971 7 B 0.035655 8 N -0.591593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315240 8 N 0.315240 APT charges: 1 1 H 0.180590 2 H 0.180590 3 H 0.180586 4 H -0.235408 5 H -0.235401 6 H -0.235403 7 B 0.527768 8 N -0.363321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178444 8 N 0.178444 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5751 ZZ= -15.5753 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= -1.5800 ZZZ= -0.1956 XYY= -8.1091 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5797 YYZ= 0.1962 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7250 YYYY= -34.2975 ZZZZ= -34.2971 XXXY= -0.0002 XXXZ= 0.0004 YYYX= 0.7782 YYYZ= -0.0001 ZZZX= 0.0971 ZZZY= 0.0000 XXYY= -23.5239 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= -0.0970 ZZXY= -0.7783 N-N= 4.043472501839D+01 E-N=-2.729558932557D+02 KE= 8.236626848220D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413438 21.956809 2 O -6.674661 10.799456 3 O -0.947392 1.854138 4 O -0.547847 1.347933 5 O -0.547838 1.347939 6 O -0.503767 1.216574 7 O -0.346822 1.213910 8 O -0.266987 0.723191 9 O -0.266980 0.723185 10 V 0.028112 1.063514 11 V 0.105797 1.056172 12 V 0.105798 1.056164 13 V 0.185684 1.078847 14 V 0.220625 0.666574 15 V 0.220630 0.666567 16 V 0.249549 1.207415 17 V 0.455010 1.389725 18 V 0.455011 1.389730 19 V 0.478553 1.641496 20 V 0.652932 1.724204 21 V 0.652952 1.724209 22 V 0.668616 2.060983 23 V 0.788711 2.228246 24 V 0.801325 2.817993 25 V 0.801325 2.818010 26 V 0.887372 2.302734 27 V 0.956523 2.076280 28 V 0.956538 2.076303 29 V 0.999404 2.325106 30 V 1.184966 2.115812 31 V 1.184990 2.115838 32 V 1.441464 2.589145 33 V 1.548987 2.505665 34 V 1.549020 2.505698 35 V 1.660667 2.851477 36 V 1.760676 2.729922 37 V 1.760691 2.729938 38 V 2.005144 2.906537 39 V 2.086581 2.772307 40 V 2.180897 3.441993 41 V 2.180914 3.442031 42 V 2.270254 3.109317 43 V 2.270278 3.109373 44 V 2.294344 3.614722 45 V 2.443047 3.301624 46 V 2.443090 3.301702 47 V 2.448004 3.174366 48 V 2.691469 3.489997 49 V 2.691492 3.490027 50 V 2.724451 3.721877 51 V 2.906380 3.974018 52 V 2.906412 3.974060 53 V 3.040125 4.391499 54 V 3.163360 5.630231 55 V 3.218721 4.592628 56 V 3.218730 4.592600 57 V 3.401631 5.212739 58 V 3.401650 5.212732 59 V 3.637091 7.738807 60 V 4.113336 9.217336 Total kinetic energy from orbitals= 8.236626848220D+01 Exact polarizability: 22.954 0.000 24.111 0.001 0.000 24.111 Approx polarizability: 26.343 -0.001 31.245 0.001 0.000 31.244 ******************************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: NH3-BH3 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 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55197 3 H 1 px Ryd( 2p) 0.00031 2.37501 4 H 1 py Ryd( 2p) 0.00030 2.43063 5 H 1 pz Ryd( 2p) 0.00049 2.78188 6 H 2 S Val( 1S) 0.56149 0.09975 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00031 2.37497 9 H 2 py Ryd( 2p) 0.00056 2.91358 10 H 2 pz Ryd( 2p) 0.00022 2.29896 11 H 3 S Val( 1S) 0.56150 0.09975 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00031 2.37496 14 H 3 py Ryd( 2p) 0.00032 2.47462 15 H 3 pz Ryd( 2p) 0.00047 2.73795 16 H 4 S Val( 1S) 1.05826 0.04386 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00008 2.33622 19 H 4 py Ryd( 2p) 0.00007 2.45480 20 H 4 pz Ryd( 2p) 0.00023 2.78045 21 H 5 S Val( 1S) 1.05827 0.04386 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.33619 24 H 5 py Ryd( 2p) 0.00009 2.49541 25 H 5 pz Ryd( 2p) 0.00021 2.73989 26 H 6 S Val( 1S) 1.05827 0.04386 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.33619 29 H 6 py Ryd( 2p) 0.00029 2.90274 30 H 6 pz Ryd( 2p) 0.00002 2.33255 31 B 7 S Cor( 1S) 1.99948 -6.58904 32 B 7 S Val( 2S) 0.85100 0.04277 33 B 7 S Ryd( 3S) 0.00019 0.80498 34 B 7 S Ryd( 4S) 0.00001 3.57323 35 B 7 px Val( 2p) 0.40527 0.09575 36 B 7 px Ryd( 3p) 0.00133 0.48330 37 B 7 py Val( 2p) 0.95392 0.11549 38 B 7 py Ryd( 3p) 0.00097 0.44953 39 B 7 pz Val( 2p) 0.95391 0.11548 40 B 7 pz Ryd( 3p) 0.00097 0.44954 41 B 7 dxy Ryd( 3d) 0.00008 1.70340 42 B 7 dxz Ryd( 3d) 0.00008 1.70341 43 B 7 dyz Ryd( 3d) 0.00093 1.98427 44 B 7 dx2y2 Ryd( 3d) 0.00130 1.95014 45 B 7 dz2 Ryd( 3d) 0.00105 1.97286 46 N 8 S Cor( 1S) 1.99973 -14.26089 47 N 8 S Val( 2S) 1.43848 -0.67188 48 N 8 S Ryd( 3S) 0.00104 1.39020 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.62711 -0.30119 51 N 8 px Ryd( 3p) 0.00337 0.79995 52 N 8 py Val( 2p) 1.44430 -0.27997 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.44430 -0.27997 55 N 8 pz Ryd( 3p) 0.00046 0.76247 56 N 8 dxy Ryd( 3d) 0.00111 2.16249 57 N 8 dxz Ryd( 3d) 0.00111 2.16249 58 N 8 dyz Ryd( 3d) 0.00029 2.38733 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32239 60 N 8 dz2 Ryd( 3d) 0.00023 2.36564 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43632 0.00000 0.56149 0.00219 0.56368 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 B 7 -0.17050 1.99948 3.16410 0.00692 5.17050 N 8 -0.96209 1.99973 5.95418 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95498 0.04502 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95498 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04502 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0145 0.0276 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.3785 0.0068 -0.7229 -0.0129 -0.0092 0.0176 -0.0093 0.0015 0.0066 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0049 -0.0312 0.0013 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0045 0.8154 0.0146 -0.0337 -0.0006 -0.0198 0.0008 0.0009 0.0074 0.0088 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0167 -0.0263 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.3435 -0.0045 0.4368 0.0078 0.6893 0.0123 -0.0106 -0.0168 0.0103 0.0006 0.0052 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0075 -0.0143 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2261 0.0155 -0.3787 0.0032 0.7229 -0.0062 -0.0019 0.0035 -0.0208 -0.0064 0.0203 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0087 0.0137 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.4367 0.0037 -0.6894 0.0059 -0.0021 -0.0034 0.0229 -0.0082 0.0172 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0162 0.0007 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.8154 -0.0070 -0.0335 0.0003 0.0040 -0.0002 -0.0021 -0.0262 -0.0140 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0193 0.0368 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0011 -0.8858 -0.4641 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 0.9448 0.0653 -0.1222 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0415 -0.0017 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0013 -0.0414 -0.9991 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 -0.1383 0.0070 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0223 -0.0350 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0016 -0.8445 0.5355 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 0.0755 0.1161 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1383 -0.0159 0.0303 23. (0.00001) RY*( 2) H 4 s( 1.92%)p51.04( 98.08%) 24. (0.00001) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 -0.0185 -0.0289 27. (0.00001) RY*( 2) H 5 s( 1.92%)p50.97( 98.08%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0343 -0.0014 31. (0.00001) RY*( 2) H 6 s( 1.92%)p50.98( 98.08%) 32. (0.00001) RY*( 3) H 6 s( 0.14%)p99.99( 99.86%) 33. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0019 -0.2436 0.0005 0.0154 0.0630 0.1091 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0019 0.0133 0.9614 -0.0005 -0.2436 0.1260 -0.0077 -0.0133 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1223 0.0470 -0.9660 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.1861 -0.1074 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.56%)p 7.49( 4.23%)d99.99( 95.21%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.52( 2.45%)d99.99( 97.37%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0350 -0.6133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.1329 0.0768 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 -0.0002 -0.0002 0.9734 -0.0058 -0.0258 -0.1095 -0.1896 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 -0.0002 -0.0002 -0.0257 -0.0561 -0.0058 -0.9734 0.2190 -0.0130 -0.0223 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 49. (0.00000) RY*( 6) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*( 9) N 8 s( 1.38%)p 0.31( 0.43%)d71.23( 98.19%) 53. (0.00000) RY*(10) N 8 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0145 0.0276 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.3785 0.0068 -0.7229 -0.0129 -0.0092 0.0176 -0.0093 0.0015 0.0066 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0049 -0.0312 0.0013 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0045 0.8154 0.0146 -0.0337 -0.0006 -0.0198 0.0008 0.0009 0.0074 0.0088 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0167 -0.0263 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.3435 -0.0045 0.4368 0.0078 0.6893 0.0123 -0.0106 -0.0168 0.0103 0.0006 0.0052 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0075 0.0143 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2261 -0.0155 0.3787 -0.0032 -0.7229 0.0062 0.0019 -0.0035 0.0208 0.0064 -0.0203 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0087 -0.0137 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 0.4367 -0.0037 0.6894 -0.0059 0.0021 0.0034 -0.0229 0.0082 -0.0172 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0162 -0.0007 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.8154 0.0070 0.0335 -0.0003 -0.0040 0.0002 0.0021 0.0262 0.0140 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 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) H 1 - N 8 34.2 309.7 -- -- -- 144.8 132.1 1.7 2. BD ( 1) H 2 - N 8 92.2 69.0 -- -- -- 87.8 247.3 1.7 3. BD ( 1) H 3 - N 8 142.0 305.7 -- -- -- 38.8 128.1 1.7 4. BD ( 1) H 4 - B 7 149.0 119.3 -- -- -- 31.9 302.8 2.0 5. BD ( 1) H 5 - B 7 35.2 116.0 -- -- -- 144.0 299.2 2.0 6. BD ( 1) H 6 - B 7 87.7 255.4 -- -- -- 92.3 73.4 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) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 34. RY*( 1) B 7 0.52 1.22 0.023 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 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) H 1 - N 8 1.99648 -0.67478 60(g) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g),34(v) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33980 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33980 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33980 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59798 56(g),55(g),54(g),14(v) 18(v),10(v) 8. CR ( 1) B 7 1.99947 -6.58911 60(g) 9. CR ( 1) N 8 1.99973 -14.26076 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71993 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15142 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72000 15. RY*( 2) H 2 0.00022 2.29791 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96009 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96010 22. RY*( 1) H 4 0.00014 0.83234 23. RY*( 2) H 4 0.00001 2.30140 24. RY*( 3) H 4 0.00001 2.45517 25. RY*( 4) H 4 0.00001 2.78248 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.30134 28. RY*( 3) H 5 0.00001 2.49593 29. RY*( 4) H 5 0.00001 2.74179 30. RY*( 1) H 6 0.00014 0.83237 31. RY*( 2) H 6 0.00001 2.30134 32. RY*( 3) H 6 0.00001 2.90515 33. RY*( 4) H 6 0.00001 2.33255 34. RY*( 1) B 7 0.00100 0.54825 35. RY*( 2) B 7 0.00100 0.54824 36. RY*( 3) B 7 0.00067 0.60726 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51457 39. RY*( 6) B 7 0.00000 1.63811 40. RY*( 7) B 7 0.00000 1.63812 41. RY*( 8) B 7 0.00000 1.94461 42. RY*( 9) B 7 0.00000 1.86224 43. RY*( 10) B 7 0.00000 1.91814 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28890 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95479 48. RY*( 5) N 8 0.00000 0.76439 49. RY*( 6) N 8 0.00000 3.82285 50. RY*( 7) N 8 0.00000 0.76440 51. RY*( 8) N 8 0.00000 2.25283 52. RY*( 9) N 8 0.00000 2.28754 53. RY*( 10) N 8 0.00000 2.26456 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41798 56. BD*( 1) H 3 - N 8 0.00812 0.41798 57. BD*( 1) H 4 - B 7 0.00206 0.48683 58. BD*( 1) H 5 - B 7 0.00206 0.48684 59. BD*( 1) H 6 - B 7 0.00206 0.48684 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95498 ( 99.7499%) Valence non-Lewis 0.03581 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0008 0.0008 19.1051 23.7888 42.9638 Low frequencies --- 266.5908 632.3824 639.5318 Diagonal vibrational polarizability: 5.0198907 2.5460755 2.5468398 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.5865 632.3824 639.5317 Red. masses -- 1.0078 4.9930 1.0452 Frc consts -- 0.0422 1.1765 0.2519 IR Inten -- 0.0000 13.9844 3.5499 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.40 -0.21 -0.36 0.00 0.00 0.56 0.13 -0.12 2 1 0.00 0.02 0.45 -0.37 0.01 0.00 -0.42 0.12 -0.15 3 1 0.00 0.38 -0.24 -0.35 0.00 0.00 -0.13 0.15 -0.14 4 1 0.00 -0.32 -0.17 0.29 -0.01 0.03 0.44 0.09 -0.07 5 1 0.00 0.31 -0.19 0.30 -0.01 -0.03 -0.11 0.11 -0.10 6 1 0.00 0.01 0.36 0.28 0.03 0.00 -0.33 0.07 -0.11 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.03 0.03 4 5 6 A A A Frequencies -- 640.3136 1069.2070 1069.6613 Red. masses -- 1.0453 1.3347 1.3347 Frc consts -- 0.2525 0.8990 0.8997 IR Inten -- 3.5477 40.5320 40.5255 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.16 0.14 -0.45 -0.02 0.07 0.04 0.12 0.05 2 1 -0.40 0.13 0.15 0.19 -0.02 0.12 -0.41 0.06 0.05 3 1 0.57 0.13 0.12 0.26 -0.07 0.09 0.36 0.09 0.01 4 1 -0.13 0.12 0.10 0.63 0.00 -0.04 -0.06 -0.15 -0.07 5 1 0.44 0.09 0.07 -0.36 0.10 -0.09 -0.51 -0.10 0.03 6 1 -0.32 0.08 0.11 -0.26 0.01 -0.15 0.57 -0.04 -0.07 7 5 0.00 -0.02 -0.02 0.00 -0.05 0.13 0.00 0.13 0.05 8 7 0.00 -0.03 -0.03 0.00 0.04 -0.10 0.00 -0.10 -0.04 7 8 9 A A A Frequencies -- 1196.7771 1203.6484 1203.9053 Red. masses -- 1.1452 1.0607 1.0611 Frc consts -- 0.9664 0.9054 0.9061 IR Inten -- 108.7391 3.4887 3.6869 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 2 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 4 1 0.55 0.06 -0.17 0.12 0.64 0.27 -0.24 0.21 0.24 5 1 0.55 0.06 0.17 -0.27 0.01 -0.16 0.06 0.64 -0.38 6 1 0.53 -0.17 0.02 0.18 -0.06 0.60 0.25 -0.13 -0.45 7 5 -0.11 0.00 0.00 0.00 -0.05 -0.06 0.00 -0.06 0.05 8 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 10 11 12 A A A Frequencies -- 1329.8898 1676.4431 1676.5238 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2288 1.7478 1.7480 IR Inten -- 113.6692 27.5521 27.5395 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.10 -0.19 -0.03 0.65 0.36 0.28 0.14 -0.09 2 1 0.53 -0.21 0.01 0.26 -0.12 0.31 -0.12 0.09 0.68 3 1 0.53 0.11 0.18 -0.23 0.31 -0.34 -0.17 -0.56 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 -0.02 0.00 0.02 -0.06 13 14 15 A A A Frequencies -- 2470.2156 2530.1687 2530.2402 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6737 4.2155 4.2156 IR Inten -- 67.2554 231.3561 231.3383 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 4 1 0.15 -0.26 0.49 0.21 -0.36 0.69 -0.01 0.01 -0.05 5 1 0.15 -0.30 -0.47 -0.12 0.24 0.36 -0.18 0.34 0.55 6 1 0.15 0.56 -0.02 -0.10 -0.35 0.00 0.19 0.70 -0.04 7 5 -0.04 0.00 0.00 0.00 0.04 -0.10 0.00 -0.10 -0.04 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4500 3579.2789 3579.3326 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2432 8.2435 IR Inten -- 2.5097 27.9262 27.9233 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.25 0.49 -0.08 0.09 -0.20 0.27 -0.34 0.64 2 1 0.18 0.55 -0.02 0.28 0.74 -0.03 -0.06 -0.17 -0.01 3 1 0.18 -0.29 -0.46 -0.19 0.27 0.45 -0.21 0.31 0.46 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 -0.08 -0.02 0.00 0.02 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56540 103.13224 103.13288 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52585 0.83983 0.83983 Rotational constants (GHZ): 73.46679 17.49929 17.49918 Zero-point vibrational energy 183965.1 (Joules/Mol) 43.96870 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.56 909.86 920.14 921.27 1538.35 (Kelvin) 1539.00 1721.89 1731.78 1732.15 1913.41 2412.02 2412.14 3554.08 3640.34 3640.45 4981.69 5149.78 5149.85 Zero-point correction= 0.070069 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.002 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.040 3.087 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.378284D-21 -21.422182 -49.326397 Total V=0 0.641303D+11 10.807063 24.884182 Vib (Bot) 0.960883D-32 -32.017330 -73.722626 Vib (Bot) 1 0.726204D+00 -0.138942 -0.319925 Vib (V=0) 0.162898D+01 0.211916 0.487954 Vib (V=0) 1 0.138169D+01 0.140410 0.323305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578634D+04 3.762404 8.663256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061404 0.000045609 -0.000090874 2 1 0.000066360 -0.000111895 0.000006828 3 1 0.000051611 0.000061282 0.000086769 4 1 -0.000058764 -0.000057845 0.000114698 5 1 -0.000044422 -0.000066624 -0.000102035 6 1 -0.000051208 0.000126696 0.000000206 7 5 0.000060601 -0.000011126 -0.000005824 8 7 -0.000085581 0.000013902 -0.000009767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126696 RMS 0.000068289 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 --- 0.00271 0.01761 0.01765 0.04248 0.05835 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14024 Eigenvalues --- 0.14029 0.19818 0.30434 0.50802 0.50805 Eigenvalues --- 0.61180 0.94691 0.94695 Angle between quadratic step and forces= 60.38 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000012 -0.000011 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07278 0.00006 0.00000 0.00067 0.00067 -2.07211 Y1 -0.82994 0.00005 0.00000 -0.00061 -0.00062 -0.83056 Z1 1.59344 -0.00009 0.00000 -0.00049 -0.00051 1.59293 X2 -2.07260 0.00007 0.00000 0.00080 0.00081 -2.07179 Y2 1.79503 -0.00011 0.00000 -0.00010 -0.00011 1.79491 Z2 -0.07809 0.00001 0.00000 0.00078 0.00076 -0.07733 X3 -2.07257 0.00005 0.00000 0.00043 0.00044 -2.07213 Y3 -0.96506 0.00006 0.00000 0.00078 0.00077 -0.96429 Z3 -1.51553 0.00009 0.00000 -0.00031 -0.00033 -1.51585 X4 2.34678 -0.00006 0.00000 -0.00077 -0.00076 2.34602 Y4 1.02260 -0.00006 0.00000 -0.00072 -0.00073 1.02187 Z4 -1.96237 0.00011 0.00000 0.00019 0.00019 -1.96218 X5 2.34655 -0.00004 0.00000 -0.00062 -0.00063 2.34593 Y5 1.18823 -0.00007 0.00000 0.00026 0.00025 1.18848 Z5 1.86682 -0.00010 0.00000 -0.00075 -0.00075 1.86607 X6 2.34657 -0.00005 0.00000 -0.00048 -0.00048 2.34609 Y6 -2.21083 0.00013 0.00000 0.00055 0.00054 -2.21030 Z6 0.09564 0.00000 0.00000 0.00072 0.00072 0.09636 X7 1.77026 0.00006 0.00000 -0.00029 -0.00029 1.76998 Y7 -0.00002 -0.00001 0.00000 -0.00004 -0.00005 -0.00007 Z7 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 X8 -1.38190 -0.00009 0.00000 0.00023 0.00024 -1.38166 Y8 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 Z8 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00007 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-2.120918D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MFC16|02- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3-BH3 frequency||0,1|H,-1.096868,-0.439186,0.84321|H,-1.096772,0.949 887,-0.041325|H,-1.096759,-0.51069,-0.801982|H,1.241864,0.541138,-1.03 8439|H,1.241742,0.628782,0.987881|H,1.241752,-1.169923,0.050608|B,0.93 6783,-0.00001,0.00001|N,-0.731268,0.000006,0.||Version=EM64W-G09RevD.0 1|State=1-A|HF=-83.2246901|RMSD=6.333e-009|RMSF=6.829e-005|ZeroPoint=0 .0700686|Thermal=0.0739073|Dipole=-2.1895739,0.0000151,-0.0000628|Dipo leDeriv=0.1660377,-0.0279683,0.0537104,-0.0171985,0.196993,0.0130707,0 .0330098,0.0130488,0.1787385,0.166043,0.0604893,-0.0026059,0.0372005,0 .1719727,0.0013887,-0.0016094,0.001395,0.2037531,0.16605,-0.0325314,-0 .0510846,-0.0199865,0.1946109,-0.0144601,-0.031409,-0.0144552,0.181098 5,-0.1964535,0.0064073,-0.0122709,-0.0406796,-0.1687822,0.1231687,0.07 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 16:52:12 2018.