Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8432. 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-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hna4117\3rdyearlab\HNA_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 feequency and mos ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 -0.9507 0.01085 H -1.09679 0.48475 0.8179 H -1.0968 0.46595 -0.82875 H 1.24175 1.17091 -0.01337 H 1.24175 -0.57387 1.02072 H 1.24175 -0.59704 -1.00735 N -0.73127 0. 0. B 0.9368 0. 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 -1.096802 -0.950696 0.010853 2 1 0 -1.096793 0.484750 0.817901 3 1 0 -1.096795 0.465951 -0.828754 4 1 0 1.241745 1.170911 -0.013374 5 1 0 1.241752 -0.573871 1.020723 6 1 0 1.241753 -0.597035 -1.007349 7 7 0 -0.731267 -0.000001 0.000000 8 5 0 0.936801 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646762 0.000000 4 H 3.157627 2.574994 2.574992 0.000000 5 H 2.575009 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018604 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -0.053576 -0.895916 -1.140780 2 1 0 -0.791432 0.574709 -1.072494 3 1 0 0.852461 0.477541 -1.073391 4 1 0 0.066241 1.108626 1.296034 5 1 0 -1.049674 -0.582962 1.213051 6 1 0 0.974996 -0.702648 1.211950 7 7 0 0.001656 0.034742 -0.730439 8 5 0 -0.002122 -0.044509 0.935741 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684694 17.4992533 17.4992486 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 40.4349538720 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) = -83.2246879625 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 1.16D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.66D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.14D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.28D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 9.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 125 with 27 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) (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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 -0.22684 -0.15375 2 2S -0.00040 0.00134 0.01201 -0.12797 -0.08673 3 3PX 0.00000 0.00001 0.00108 -0.00726 0.00976 4 3PY -0.00008 0.00012 0.01816 -0.00706 -0.00565 5 3PZ -0.00004 0.00023 0.00615 -0.00577 -0.00392 6 2 H 1S 0.00022 0.00012 0.13830 0.24656 -0.11957 7 2S -0.00040 0.00134 0.01201 0.13909 -0.06745 8 3PX -0.00007 0.00011 0.01540 0.00994 0.00262 9 3PY 0.00005 -0.00008 -0.01040 -0.00048 0.01151 10 3PZ -0.00003 0.00022 0.00483 0.00589 -0.00230 11 3 H 1S 0.00022 0.00012 0.13830 -0.01973 0.27332 12 2S -0.00040 0.00134 0.01201 -0.01113 0.15419 13 3PX 0.00007 -0.00012 -0.01652 -0.00484 -0.00875 14 3PY 0.00004 -0.00007 -0.00851 0.01117 -0.00370 15 3PZ -0.00003 0.00022 0.00485 0.00005 0.00634 16 4 H 1S 0.00004 -0.00063 0.00783 0.01671 0.01133 17 2S 0.00008 0.00507 0.00792 0.01601 0.01085 18 3PX 0.00000 -0.00002 -0.00008 -0.00053 0.00074 19 3PY -0.00001 -0.00029 -0.00130 -0.00031 -0.00028 20 3PZ 0.00002 -0.00011 -0.00090 -0.00051 -0.00035 21 5 H 1S 0.00004 -0.00063 0.00783 0.00145 -0.02013 22 2S 0.00008 0.00507 0.00792 0.00139 -0.01929 23 3PX 0.00001 0.00026 0.00120 -0.00038 -0.00043 24 3PY 0.00001 0.00014 0.00064 0.00083 -0.00017 25 3PZ 0.00002 -0.00009 -0.00080 0.00000 0.00058 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01816 0.00881 27 2S 0.00008 0.00507 0.00792 -0.01741 0.00844 28 3PX -0.00001 -0.00025 -0.00112 0.00055 0.00029 29 3PY 0.00001 0.00017 0.00078 0.00009 0.00080 30 3PZ 0.00002 -0.00009 -0.00080 0.00054 -0.00022 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00014 -0.25299 0.42527 34 2PY 0.00004 0.00002 0.00304 0.42481 0.25266 35 2PZ -0.00085 -0.00036 -0.06387 0.01964 0.01298 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00005 -0.12940 0.21752 38 3PY -0.00002 -0.00008 0.00099 0.21729 0.12923 39 3PZ 0.00033 0.00170 -0.02083 0.01004 0.00664 40 4XX -0.00828 -0.00020 -0.00880 0.00935 0.00820 41 4YY -0.00828 -0.00020 -0.00879 -0.00800 -0.00730 42 4ZZ -0.00847 -0.00058 -0.00782 -0.00136 -0.00090 43 4XY 0.00000 0.00000 0.00000 -0.00982 0.01165 44 4XZ 0.00000 0.00000 0.00000 0.00951 -0.01616 45 4YZ 0.00001 0.00002 -0.00005 -0.01718 -0.01032 46 8 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00009 -0.02424 0.04075 49 2PY 0.00001 0.00007 0.00197 0.04070 0.02421 50 2PZ -0.00021 -0.00146 -0.04147 0.00188 0.00124 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00002 0.00092 -0.00155 53 3PY -0.00001 -0.00006 -0.00044 -0.00155 -0.00092 54 3PZ 0.00024 0.00134 0.00933 -0.00007 -0.00005 55 4XX 0.00000 -0.00921 -0.00343 -0.00061 -0.00049 56 4YY 0.00000 -0.00921 -0.00339 0.00111 0.00082 57 4ZZ 0.00046 -0.00924 0.01340 -0.00050 -0.00033 58 4XY 0.00000 0.00000 0.00000 0.00043 -0.00038 59 4XZ 0.00000 0.00000 -0.00004 0.00375 -0.00630 60 4YZ -0.00003 0.00000 -0.00092 -0.00621 -0.00369 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 -0.02506 0.06133 -0.06482 2 2S -0.03295 -0.06123 -0.02637 0.06454 -0.84306 3 3PX -0.00038 -0.00020 -0.00162 -0.00059 0.00070 4 3PY -0.00650 -0.00340 -0.00036 0.00115 0.01176 5 3PZ 0.00789 0.00980 0.00083 -0.00204 0.00298 6 2 H 1S -0.06601 -0.04112 0.06564 -0.00897 -0.06483 7 2S -0.03295 -0.06123 0.06908 -0.00943 -0.84306 8 3PX -0.00513 -0.00247 0.00079 -0.00106 0.00994 9 3PY 0.00298 0.00114 -0.00069 -0.00136 -0.00666 10 3PZ 0.00833 0.01001 -0.00227 0.00024 0.00212 11 3 H 1S -0.06601 -0.04112 -0.04058 -0.05236 -0.06482 12 2S -0.03295 -0.06123 -0.04271 -0.05511 -0.84307 13 3PX 0.00546 0.00260 -0.00001 0.00124 -0.01065 14 3PY 0.00235 0.00084 0.00145 -0.00064 -0.00544 15 3PZ 0.00833 0.01001 0.00145 0.00176 0.00214 16 4 H 1S 0.10019 -0.13724 -0.10282 0.25168 0.01760 17 2S 0.07595 -0.14667 -0.12031 0.29449 -0.10498 18 3PX -0.00042 0.00035 0.00513 0.00175 -0.00011 19 3PY -0.00716 0.00600 0.00172 -0.00506 -0.00188 20 3PZ -0.00330 -0.00037 0.00197 -0.00482 0.00451 21 5 H 1S 0.10019 -0.13724 -0.16655 -0.21488 0.01760 22 2S 0.07595 -0.14668 -0.19487 -0.25143 -0.10496 23 3PX 0.00655 -0.00535 -0.00114 -0.00544 0.00148 24 3PY 0.00341 -0.00265 -0.00550 0.00081 0.00053 25 3PZ -0.00278 -0.00079 0.00277 0.00394 0.00463 26 6 H 1S 0.10019 -0.13724 0.26937 -0.03679 0.01760 27 2S 0.07596 -0.14668 0.31518 -0.04305 -0.10498 28 3PX -0.00610 0.00500 -0.00420 0.00359 -0.00140 29 3PY 0.00416 -0.00326 0.00389 0.00403 0.00070 30 3PZ -0.00277 -0.00080 -0.00474 0.00087 0.00463 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX -0.00088 -0.00086 -0.06482 -0.03106 0.00036 34 2PY -0.01859 -0.01806 0.03103 -0.06475 0.00763 35 2PZ 0.39070 0.37964 0.00133 -0.00315 -0.16034 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX -0.00056 -0.00058 -0.02103 -0.01008 0.00068 38 3PY -0.01172 -0.01216 0.01007 -0.02101 0.01432 39 3PZ 0.24623 0.25574 0.00043 -0.00102 -0.30099 40 4XX -0.00144 0.00034 0.00142 -0.00537 -0.04114 41 4YY -0.00142 0.00031 -0.00091 0.00415 -0.04111 42 4ZZ 0.00291 -0.01052 -0.00051 0.00122 -0.02856 43 4XY 0.00000 0.00000 -0.00682 -0.00206 0.00000 44 4XZ -0.00001 0.00003 0.01400 0.00675 -0.00003 45 4YZ -0.00024 0.00060 -0.00692 0.01453 -0.00069 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX 0.00017 0.00053 0.33759 0.16177 -0.00027 49 2PY 0.00352 0.01116 -0.16162 0.33719 -0.00561 50 2PZ -0.07399 -0.23467 -0.00692 0.01641 0.11798 51 3S 0.15365 -0.13998 0.00000 0.00000 0.21156 52 3PX 0.00003 0.00011 0.14184 0.06796 -0.00050 53 3PY 0.00060 0.00237 -0.06791 0.14166 -0.01062 54 3PZ -0.01270 -0.04991 -0.00291 0.00689 0.22343 55 4XX -0.00312 -0.01772 0.00558 -0.02024 -0.00123 56 4YY -0.00309 -0.01761 -0.00537 0.01975 -0.00124 57 4ZZ 0.01025 0.03152 -0.00021 0.00050 -0.00568 58 4XY 0.00000 0.00001 -0.02359 -0.00659 0.00000 59 4XZ -0.00004 -0.00013 0.00428 0.00221 0.00001 60 4YZ -0.00073 -0.00270 -0.00293 0.00645 0.00024 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 -0.07749 -0.11511 0.04232 0.04004 0.03683 2 2S -0.87775 -1.30393 0.43321 0.07603 0.06994 3 3PX -0.00662 0.00477 -0.00013 0.00095 -0.00106 4 3PY 0.00282 0.00333 -0.00224 -0.00014 -0.00001 5 3PZ 0.00331 0.00492 0.00389 -0.01362 -0.01253 6 2 H 1S -0.06095 0.12466 0.04232 -0.05192 0.01626 7 2S -0.69036 1.41211 0.43323 -0.09860 0.03086 8 3PX -0.00234 -0.00543 -0.00172 0.00052 -0.00098 9 3PY -0.00735 -0.00046 0.00094 -0.00171 -0.00071 10 3PZ 0.00216 -0.00518 0.00403 0.01757 -0.00556 11 3 H 1S 0.13843 -0.00955 0.04232 0.01188 -0.05309 12 2S 1.56811 -0.10820 0.43321 0.02257 -0.10082 13 3PX 0.00439 0.00336 0.00183 0.00083 -0.00077 14 3PY 0.00183 -0.00744 0.00073 -0.00095 -0.00157 15 3PZ -0.00561 0.00005 0.00403 -0.00408 0.01798 16 4 H 1S 0.00407 0.00605 -0.04528 -0.07668 -0.07054 17 2S -0.01522 -0.02262 -0.31447 -1.39418 -1.28259 18 3PX 0.00179 -0.00119 -0.00026 -0.01166 0.01267 19 3PY 0.00003 0.00027 -0.00452 0.00067 -0.00077 20 3PZ 0.00201 0.00298 0.01301 -0.00012 -0.00012 21 5 H 1S -0.00728 0.00050 -0.04528 -0.02276 0.10167 22 2S 0.02719 -0.00187 -0.31439 -0.41371 1.84877 23 3PX 0.00031 -0.00099 0.00346 -0.00753 -0.00172 24 3PY 0.00049 0.00189 0.00112 0.01503 0.00334 25 3PZ -0.00355 0.00033 0.01329 0.00066 0.00032 26 6 H 1S 0.00320 -0.00655 -0.04528 0.09943 -0.03113 27 2S -0.01197 0.02449 -0.31448 1.80789 -0.56603 28 3PX 0.00121 0.00022 -0.00329 0.00287 0.00905 29 3PY 0.00144 0.00115 0.00152 0.00427 0.01374 30 3PZ 0.00165 -0.00317 0.01330 0.00037 0.00062 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX -0.35707 0.21089 -0.00075 0.00357 -0.00438 34 2PY -0.21062 -0.35670 -0.01587 -0.00437 -0.00357 35 2PZ -0.01083 -0.01649 0.33346 -0.00020 -0.00019 36 3S 0.00000 0.00000 0.17941 -0.00001 0.00000 37 3PX -0.85998 0.50791 -0.00182 0.12255 -0.15009 38 3PY -0.50724 -0.85906 -0.03811 -0.14993 -0.12239 39 3PZ -0.02608 -0.03972 0.80121 -0.00685 -0.00617 40 4XX 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0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00419 4 3PY 0.01294 5 3PZ 0.00684 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01048 9 3PY 0.00705 10 3PZ 0.00644 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01143 14 3PY 0.00610 15 3PZ 0.00645 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00108 19 3PY 0.00351 20 3PZ 0.00102 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00313 24 3PY 0.00164 25 3PZ 0.00085 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00285 29 3PY 0.00191 30 3PZ 0.00085 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80903 35 2PZ 0.92277 36 3S 0.84749 37 3PX 0.43257 38 3PY 0.43288 39 3PZ 0.57255 40 4XX -0.01098 41 4YY -0.01150 42 4ZZ -0.01306 43 4XY 0.00514 44 4XZ 0.00756 45 4YZ 0.00860 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60167 50 2PZ 0.31594 51 3S 0.33514 52 3PX 0.25533 53 3PY 0.25484 54 3PZ 0.04320 55 4XX 0.01262 56 4YY 0.01220 57 4ZZ 0.00897 58 4XY 0.00991 59 4XZ 0.00247 60 4YZ 0.00330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418969 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766724 -0.020040 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020040 0.766715 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020037 0.766710 7 N 0.338484 0.338485 0.338484 -0.027547 -0.027546 -0.027545 8 B -0.017533 -0.017535 -0.017535 0.417342 0.417343 0.417344 7 8 1 H 0.338484 -0.017533 2 H 0.338485 -0.017535 3 H 0.338484 -0.017535 4 H -0.027547 0.417342 5 H -0.027546 0.417343 6 H -0.027545 0.417344 7 N 6.475926 0.182844 8 B 0.182844 3.582085 Mulliken charges: 1 1 H 0.302271 2 H 0.302274 3 H 0.302272 4 H -0.116964 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315232 8 B -0.315232 APT charges: 1 1 H 0.180581 2 H 0.180588 3 H 0.180588 4 H -0.235373 5 H -0.235393 6 H -0.235386 7 N -0.363327 8 B 0.527722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178430 8 B -0.178430 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0126 Y= 0.2644 Z= -5.5588 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5763 ZZ= -16.1071 XY= 0.0000 XZ= 0.0012 YZ= 0.0253 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1765 ZZ= -0.3543 XY= 0.0000 XZ= 0.0012 YZ= 0.0253 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3354 YYY= -0.4065 ZZZ= -18.3864 XYY= -0.2616 XXY= 1.9504 XXZ= -8.0244 XZZ= 0.0047 YZZ= 0.1004 YYZ= -8.1611 XYZ= -0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2953 YYYY= -34.6063 ZZZZ= -106.5591 XXXY= 0.0079 XXXZ= -0.0555 YYYX= -0.0253 YYYZ= 2.4846 ZZZX= 0.0823 ZZZY= 1.7210 XXYY= -11.3868 XXZZ= -23.5700 YYZZ= -23.4495 XXYZ= -0.1948 YYXZ= 0.1646 ZZXY= 0.0083 N-N= 4.043495387203D+01 E-N=-2.729564821907D+02 KE= 8.236638756612D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347938 5 O -0.547839 1.347937 6 O -0.503766 1.216540 7 O -0.346818 1.213972 8 O -0.266991 0.723204 9 O -0.266989 0.723204 10 V 0.028116 1.063502 11 V 0.105802 1.056160 12 V 0.105803 1.056161 13 V 0.185675 1.078820 14 V 0.220633 0.666548 15 V 0.220634 0.666551 16 V 0.249556 1.207403 17 V 0.455001 1.389710 18 V 0.455003 1.389705 19 V 0.478553 1.641506 20 V 0.652939 1.724201 21 V 0.652941 1.724198 22 V 0.668621 2.060973 23 V 0.788714 2.228183 24 V 0.801333 2.818010 25 V 0.801334 2.818013 26 V 0.887373 2.302800 27 V 0.956544 2.076313 28 V 0.956546 2.076315 29 V 0.999416 2.325143 30 V 1.184978 2.115826 31 V 1.184980 2.115829 32 V 1.441474 2.589158 33 V 1.549008 2.505685 34 V 1.549009 2.505684 35 V 1.660680 2.851512 36 V 1.760699 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180919 3.442019 41 V 2.180919 3.442020 42 V 2.270286 3.109384 43 V 2.270286 3.109385 44 V 2.294350 3.614708 45 V 2.443094 3.301694 46 V 2.443095 3.301692 47 V 2.447986 3.174355 48 V 2.691516 3.490046 49 V 2.691518 3.490049 50 V 2.724467 3.721894 51 V 2.906416 3.974055 52 V 2.906418 3.974055 53 V 3.040189 4.391611 54 V 3.163384 5.630175 55 V 3.218764 4.592787 56 V 3.218766 4.592796 57 V 3.401669 5.212719 58 V 3.401671 5.212721 59 V 3.637071 7.738852 60 V 4.113348 9.217330 Total kinetic energy from orbitals= 8.236638756612D+01 Exact polarizability: 24.110 0.000 24.107 0.003 0.055 22.956 Approx polarizability: 31.244 -0.001 31.233 0.011 0.233 26.353 ******************************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 feequency 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 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55199 3 H 1 px Ryd( 2p) 0.00022 2.30001 4 H 1 py Ryd( 2p) 0.00056 2.88933 5 H 1 pz Ryd( 2p) 0.00031 2.39822 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00046 2.72707 9 H 2 py Ryd( 2p) 0.00033 2.49653 10 H 2 pz Ryd( 2p) 0.00030 2.36395 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00049 2.79176 14 H 3 py Ryd( 2p) 0.00029 2.43143 15 H 3 pz Ryd( 2p) 0.00030 2.36436 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00002 2.33355 19 H 4 py Ryd( 2p) 0.00027 2.88497 20 H 4 pz Ryd( 2p) 0.00009 2.35303 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00023 2.78955 24 H 5 py Ryd( 2p) 0.00007 2.45313 25 H 5 pz Ryd( 2p) 0.00007 2.32888 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00020 2.72993 29 H 6 py Ryd( 2p) 0.00010 2.51303 30 H 6 pz Ryd( 2p) 0.00007 2.32860 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39020 34 N 7 S Ryd( 4S) 0.00000 3.83676 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44471 -0.28001 38 N 7 py Ryd( 3p) 0.00047 0.76256 39 N 7 pz Val( 2p) 1.62669 -0.30113 40 N 7 pz Ryd( 3p) 0.00336 0.79987 41 N 7 dxy Ryd( 3d) 0.00034 2.41307 42 N 7 dxz Ryd( 3d) 0.00106 2.13631 43 N 7 dyz Ryd( 3d) 0.00116 2.19052 44 N 7 dx2y2 Ryd( 3d) 0.00024 2.36061 45 N 7 dz2 Ryd( 3d) 0.00005 2.29987 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80499 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.95268 0.11546 53 B 8 py Ryd( 3p) 0.00097 0.44960 54 B 8 pz Val( 2p) 0.40650 0.09580 55 B 8 pz Ryd( 3p) 0.00133 0.48322 56 B 8 dxy Ryd( 3d) 0.00094 1.99869 57 B 8 dxz Ryd( 3d) 0.00007 1.68878 58 B 8 dyz Ryd( 3d) 0.00011 1.72079 59 B 8 dx2y2 Ryd( 3d) 0.00091 1.96873 60 B 8 dz2 Ryd( 3d) 0.00142 1.93723 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 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17048 1.99948 3.16409 0.00692 5.17048 ======================================================================= * 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) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0018 -0.0309 -0.0063 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0473 0.0009 0.7974 0.0143 0.3819 0.0052 -0.0012 -0.0012 -0.0204 0.0103 0.0004 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0260 0.0174 -0.0041 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6806 0.0122 -0.4649 -0.0082 0.3233 0.0042 0.0112 -0.0161 0.0109 -0.0039 0.0029 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0279 -0.0142 0.0041 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7303 0.0131 0.3815 0.0067 -0.3241 -0.0042 0.0100 -0.0173 -0.0090 0.0064 -0.0029 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0009 -0.0158 -0.0088 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0476 -0.0004 0.8030 -0.0077 0.2646 0.0151 0.0030 0.0004 0.0065 -0.0249 -0.0153 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0145 0.0076 -0.0076 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7301 0.0062 -0.3759 0.0024 0.2067 0.0156 0.0204 -0.0025 -0.0012 0.0151 -0.0158 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0135 0.0093 -0.0076 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.6809 -0.0059 -0.4593 0.0031 0.2060 0.0156 -0.0234 0.0023 -0.0014 0.0099 -0.0158 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 -0.0018 0.0001 -0.0382 0.0021 0.8020 -0.0434 0.0000 0.0000 0.0002 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0021 0.0001 0.0436 0.0012 -0.9165 -0.0261 0.0000 -0.0002 -0.0042 -0.0001 0.0505 8. (1.99973) CR ( 1) N 7 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 8 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. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0031 0.0554 -0.2918 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9983 -0.0590 -0.0007 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0102 -0.1830 0.9371 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 0.0353 -0.0088 -0.2948 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5502 0.8340 0.0408 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1177 0.0314 0.9471 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 -0.0364 -0.0046 -0.2948 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4481 0.8930 0.0415 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1217 0.0171 0.9469 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 0.0023 0.0408 -0.1366 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.19%)p99.99( 99.81%) 25. (0.00001) RY*( 4) H 4 s( 1.88%)p52.27( 98.12%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0304 -0.0088 -0.1391 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 29. (0.00001) RY*( 4) H 5 s( 1.94%)p50.50( 98.06%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0290 -0.0123 -0.1391 31. (0.00001) RY*( 2) H 6 s( 0.10%)p99.99( 99.90%) 32. (0.00001) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 33. (0.00001) RY*( 4) H 6 s( 1.94%)p50.46( 98.06%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0001 0.0014 0.0017 0.0291 -0.0349 -0.6126 -0.0001 0.0007 0.0125 0.0003 -0.1530 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0561 -0.0002 -0.0005 0.0001 0.0001 -0.2633 0.9619 -0.0071 -0.0396 0.0032 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 0.0002 0.0005 0.0257 0.0561 0.0012 0.0026 0.0344 0.0094 0.9794 -0.1709 0.0804 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.58%)d52.76( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0028 0.0000 0.0020 0.1364 -0.2374 0.0000 0.0226 -0.0009 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.0133 0.9604 0.0006 0.0456 -0.0214 -0.0014 -0.2485 0.1133 -0.0203 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 -0.0001 0.0022 -0.0022 0.0459 0.0469 -0.9649 0.0000 -0.0008 -0.0176 -0.0004 0.2141 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.11%)d46.34( 97.89%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.53%)d17.09( 94.47%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.30%)d14.88( 93.70%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.34%)d73.38( 98.66%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.85( 5.08%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0018 -0.0309 -0.0063 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0473 0.0009 0.7974 0.0143 0.3819 0.0052 -0.0012 -0.0012 -0.0204 0.0103 0.0004 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0260 0.0174 -0.0041 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6806 0.0122 -0.4649 -0.0082 0.3233 0.0042 0.0112 -0.0161 0.0109 -0.0039 0.0029 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0279 -0.0142 0.0041 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7303 0.0131 0.3815 0.0067 -0.3241 -0.0042 0.0100 -0.0173 -0.0090 0.0064 -0.0029 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0009 0.0158 0.0088 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0476 0.0004 -0.8030 0.0077 -0.2646 -0.0151 -0.0030 -0.0004 -0.0065 0.0249 0.0153 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0145 -0.0076 0.0076 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7301 -0.0062 0.3759 -0.0024 -0.2067 -0.0156 -0.0204 0.0025 0.0012 -0.0151 0.0158 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0135 -0.0093 0.0076 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.6809 0.0059 0.4593 -0.0031 -0.2060 -0.0156 0.0234 -0.0023 0.0014 -0.0099 0.0158 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0018 -0.0001 0.0382 -0.0021 -0.8020 0.0434 0.0000 0.0000 -0.0002 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 -0.0021 -0.0001 -0.0436 -0.0012 0.9165 0.0261 0.0000 0.0002 0.0042 0.0001 -0.0505 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 7 66.2 86.6 -- -- -- 115.5 266.6 1.7 2. BD ( 1) H 2 - N 7 70.4 325.8 -- -- -- 111.3 145.7 1.7 3. BD ( 1) H 3 - N 7 70.3 207.5 -- -- -- 111.4 27.6 1.7 4. BD ( 1) H 4 - B 8 107.3 266.6 -- -- -- 70.7 86.6 2.0 5. BD ( 1) H 5 - B 8 103.2 27.2 -- -- -- 74.7 207.3 2.0 6. BD ( 1) H 6 - B 8 103.2 146.0 -- -- -- 74.8 325.9 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 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 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) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.72000 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15136 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72001 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15135 17. RY*( 4) H 2 0.00001 2.96012 18. RY*( 1) H 3 0.00119 0.72000 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 2.96012 22. RY*( 1) H 4 0.00014 0.83237 23. RY*( 2) H 4 0.00001 2.33356 24. RY*( 3) H 4 0.00001 2.88787 25. RY*( 4) H 4 0.00001 2.31768 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.79142 28. RY*( 3) H 5 0.00001 2.45326 29. RY*( 4) H 5 0.00001 2.29442 30. RY*( 1) H 6 0.00014 0.83239 31. RY*( 2) H 6 0.00001 2.73163 32. RY*( 3) H 6 0.00001 2.51332 33. RY*( 4) H 6 0.00001 2.29414 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28890 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82320 39. RY*( 6) N 7 0.00000 2.25282 40. RY*( 7) N 7 0.00000 0.76443 41. RY*( 8) N 7 0.00000 0.76574 42. RY*( 9) N 7 0.00000 2.25162 43. RY*( 10) N 7 0.00000 2.29879 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51456 49. RY*( 6) B 8 0.00000 1.96132 50. RY*( 7) B 8 0.00000 1.62129 51. RY*( 8) B 8 0.00000 1.65091 52. RY*( 9) B 8 0.00000 1.93330 53. RY*( 10) B 8 0.00000 1.83454 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.7929 0.0011 0.0013 0.0014 19.1979 42.4752 Low frequencies --- 266.1842 632.1568 638.1636 Diagonal vibrational polarizability: 2.5469357 2.5536319 5.0227157 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 -- 266.1828 632.1566 638.1633 Red. masses -- 1.0078 4.9998 1.0453 Frc consts -- 0.0421 1.1772 0.2508 IR Inten -- 0.0000 14.0527 3.5680 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.03 0.00 0.00 -0.03 0.37 -0.03 -0.20 0.57 2 1 -0.25 -0.37 -0.02 0.00 -0.02 0.34 -0.05 -0.19 -0.25 3 1 -0.20 0.40 0.02 0.00 -0.02 0.36 -0.01 -0.18 -0.35 4 1 0.36 -0.02 0.00 0.00 -0.02 -0.28 -0.02 -0.13 0.45 5 1 -0.16 0.32 0.01 0.03 0.02 -0.29 0.00 -0.13 -0.27 6 1 -0.20 -0.30 -0.01 -0.03 0.03 -0.30 -0.04 -0.13 -0.19 7 7 0.00 0.00 0.00 0.00 -0.02 0.36 0.01 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.02 -0.48 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 639.7363 1068.9121 1069.4400 Red. masses -- 1.0452 1.3341 1.3346 Frc consts -- 0.2520 0.8981 0.8993 IR Inten -- 3.5493 40.4232 40.5240 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.03 -0.06 0.06 0.08 -0.41 0.12 -0.04 0.18 2 1 -0.18 -0.01 0.54 0.06 0.11 0.05 0.07 0.00 -0.44 3 1 -0.18 0.07 -0.47 0.01 0.07 0.36 0.08 -0.09 0.26 4 1 -0.15 0.02 -0.05 -0.07 -0.06 0.58 -0.15 0.04 -0.25 5 1 -0.12 0.06 -0.37 0.02 -0.08 -0.51 -0.08 0.13 -0.37 6 1 -0.12 -0.02 0.42 -0.09 -0.14 -0.08 -0.04 -0.02 0.62 7 7 0.05 -0.01 0.00 -0.05 -0.09 0.00 -0.09 0.05 0.00 8 5 0.03 0.00 0.00 0.06 0.12 0.01 0.12 -0.06 0.00 7 8 9 A A A Frequencies -- 1196.2220 1203.7270 1203.7751 Red. masses -- 1.1451 1.0608 1.0611 Frc consts -- 0.9654 0.9056 0.9059 IR Inten -- 108.9930 3.4883 3.5323 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 4 1 -0.02 -0.20 0.53 0.73 -0.01 -0.06 0.16 -0.15 0.27 5 1 0.15 0.05 0.55 0.14 -0.49 -0.23 -0.33 0.46 -0.17 6 1 -0.15 0.07 0.55 0.01 0.24 0.28 0.43 0.58 -0.05 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.02 0.00 -0.02 -0.07 0.00 10 11 12 A A A Frequencies -- 1329.0299 1676.1751 1676.3828 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2271 1.7474 1.7477 IR Inten -- 113.5568 27.5725 27.5554 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.24 0.52 0.47 -0.15 0.21 0.58 0.07 -0.18 2 1 -0.18 0.09 0.54 0.38 0.63 0.08 -0.19 -0.04 0.28 3 1 0.19 0.07 0.54 -0.24 0.18 -0.26 0.27 -0.65 -0.13 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 5 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 7 7 0.00 0.01 -0.11 -0.04 -0.04 0.00 -0.04 0.04 0.00 8 5 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 2470.3083 2530.2393 2530.4146 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6738 4.2158 4.2163 IR Inten -- 67.1974 231.3168 231.3405 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.03 0.55 0.18 0.05 0.75 0.25 0.00 0.16 0.05 5 1 -0.50 -0.26 0.13 0.22 0.10 -0.06 0.67 0.35 -0.19 6 1 0.46 -0.31 0.13 -0.45 0.29 -0.13 0.48 -0.33 0.14 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.02 -0.10 0.00 -0.10 -0.02 0.00 16 17 18 A A A Frequencies -- 3462.4311 3579.2953 3579.3540 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2434 8.2437 IR Inten -- 2.5088 27.9163 27.9241 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.54 0.21 0.05 0.74 0.32 -0.01 0.09 0.04 2 1 0.46 -0.31 0.17 -0.39 0.25 -0.16 0.50 -0.35 0.21 3 1 -0.49 -0.25 0.17 0.28 0.13 -0.11 0.62 0.33 -0.24 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56484 103.13247 103.13250 X -0.00226 0.00000 1.00000 Y -0.04751 0.99887 -0.00011 Z 0.99887 0.04751 0.00226 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46847 17.49925 17.49925 Zero-point vibrational energy 183937.5 (Joules/Mol) 43.96211 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.98 909.53 918.17 920.44 1537.92 (Kelvin) 1538.68 1721.09 1731.89 1731.96 1912.18 2411.64 2411.94 3554.22 3640.45 3640.70 4981.66 5149.80 5149.89 Zero-point correction= 0.070058 (Hartree/Particle) Thermal correction to Energy= 0.073899 Thermal correction to Enthalpy= 0.074843 Thermal correction to Gibbs Free Energy= 0.046562 Sum of electronic and zero-point Energies= -83.154630 Sum of electronic and thermal Energies= -83.150789 Sum of electronic and thermal Enthalpies= -83.149845 Sum of electronic and thermal Free Energies= -83.178126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.372 12.008 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.595 6.047 3.094 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.383000D-21 -21.416801 -49.314006 Total V=0 0.642116D+11 10.807613 24.885450 Vib (Bot) 0.972875D-32 -32.011943 -73.710222 Vib (Bot) 1 0.727453D+00 -0.138195 -0.318206 Vib (V=0) 0.163106D+01 0.212471 0.489233 Vib (V=0) 1 0.138272D+01 0.140733 0.324050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000057442 0.000106951 -0.000000647 2 1 0.000048441 -0.000054167 -0.000086214 3 1 0.000057199 -0.000044718 0.000090294 4 1 -0.000042819 -0.000116307 -0.000001876 5 1 -0.000044002 0.000050858 -0.000100779 6 1 -0.000035549 0.000057520 0.000094458 7 7 -0.000067363 -0.000011113 -0.000003900 8 5 0.000026650 0.000010975 0.000008664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116307 RMS 0.000061236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01753 0.01762 0.04247 0.05832 Eigenvalues --- 0.05835 0.08906 0.08909 0.12352 0.14022 Eigenvalues --- 0.14028 0.19800 0.30413 0.50805 0.50812 Eigenvalues --- 0.61157 0.94693 0.94698 Angle between quadratic step and forces= 51.28 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000003 0.000007 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00006 0.00000 0.00061 0.00061 -2.07205 Y1 -1.79656 0.00011 0.00000 0.00016 0.00016 -1.79640 Z1 0.02051 0.00000 0.00000 -0.00032 -0.00031 0.02019 X2 -2.07264 0.00005 0.00000 0.00049 0.00048 -2.07216 Y2 0.91604 -0.00005 0.00000 -0.00039 -0.00039 0.91565 Z2 1.54561 -0.00009 0.00000 0.00004 0.00004 1.54565 X3 -2.07264 0.00006 0.00000 0.00065 0.00064 -2.07200 Y3 0.88052 -0.00004 0.00000 0.00026 0.00026 0.88078 Z3 -1.56612 0.00009 0.00000 0.00032 0.00033 -1.56579 X4 2.34656 -0.00004 0.00000 -0.00052 -0.00053 2.34602 Y4 2.21270 -0.00012 0.00000 -0.00049 -0.00048 2.21222 Z4 -0.02527 0.00000 0.00000 -0.00037 -0.00037 -0.02564 X5 2.34657 -0.00004 0.00000 -0.00055 -0.00055 2.34602 Y5 -1.08446 0.00005 0.00000 0.00041 0.00042 -1.08404 Z5 1.92889 -0.00010 0.00000 -0.00032 -0.00031 1.92858 X6 2.34657 -0.00004 0.00000 -0.00049 -0.00049 2.34608 Y6 -1.12823 0.00006 0.00000 0.00001 0.00002 -1.12821 Z6 -1.90361 0.00009 0.00000 0.00057 0.00057 -1.90304 X7 -1.38189 -0.00007 0.00000 0.00025 0.00025 -1.38165 Y7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 X8 1.77030 0.00003 0.00000 -0.00038 -0.00039 1.76991 Y8 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 Z8 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.748071D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-006|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HNA41 17|03-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||nh3bh3 feequency and mos||0,1|H,-1.096802,-0.950696,0.010853|H,- 1.096793,0.48475,0.817901|H,-1.096795,0.465951,-0.828754|H,1.241745,1. 170911,-0.013374|H,1.241752,-0.573871,1.020723|H,1.241753,-0.597035,-1 .007349|N,-0.731267,-0.000001,0.|B,0.936801,-0.000001,0.||Version=EM64 W-G09RevD.01|State=1-A|HF=-83.224688|RMSD=6.388e-009|RMSF=6.124e-005|Z eroPoint=0.0700581|Thermal=0.0738986|Dipole=-2.1894943,-0.0000098,-0.0 000084|DipoleDeriv=0.1660165,-0.0605951,0.0006706,-0.0372076,0.1719135 ,0.0003685,0.0004241,0.0003763,0.2038123,0.1660446,0.0308886,0.0520942 ,0.0189729,0.1955224,-0.0139984,0.0320275,-0.0139968,0.1801977,0.16605 26,0.0296775,-0.0527836,0.0182494,0.1961312,0.0136328,-0.0324483,0.013 6231,0.1795804,-0.1964488,0.0138343,-0.0001541,-0.0880276,-0.4050832,0 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,0.00001030,-0.00003699,0.39525465||-0.00005744,-0.00010695,0.00000065 ,-0.00004844,0.00005417,0.00008621,-0.00005720,0.00004472,-0.00009029, 0.00004282,0.00011631,0.00000188,0.00004400,-0.00005086,0.00010078,0.0 0003555,-0.00005752,-0.00009446,0.00006736,0.00001111,0.00000390,-0.00 002665,-0.00001098,-0.00000866|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 13:06:57 2019.