Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9580. 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 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\abr17\Inorganic Year 2 Gaussian\Final versions\ABR_BH3 NH3_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; ------------------------ BH3NH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 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 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596407 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466463 -0.828463 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 N 2.294344 2.294338 2.294339 1.018607 1.018603 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018604 0.000000 8 B 2.244875 1.668064 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 0.028639 1.187260 1.225869 2 1 0 -1.027784 -0.543933 1.249375 3 1 0 0.999820 -0.593149 1.249672 4 1 0 -0.023266 -0.965172 -1.083882 5 1 0 -0.811802 0.480396 -1.103226 6 1 0 0.834473 0.440441 -1.102985 7 7 0 -0.000133 -0.009850 -0.731199 8 5 0 0.000170 0.012621 0.936714 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685977 17.4993006 17.4992907 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 40.4349835561 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) = -83.2246906642 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 1.10D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.64D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.35D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.31D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 124 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 -- 0.22064 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 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 0.00004 -0.00063 0.00783 -0.00818 0.01845 2 2S 0.00008 0.00507 0.00792 -0.00784 0.01769 3 3PX 0.00000 -0.00001 -0.00003 0.00084 0.00036 4 3PY -0.00001 -0.00030 -0.00135 0.00016 -0.00042 5 3PZ 0.00002 -0.00009 -0.00081 0.00024 -0.00054 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01189 -0.01631 7 2S 0.00008 0.00507 0.00792 -0.01140 -0.01563 8 3PX 0.00001 0.00026 0.00118 0.00012 -0.00057 9 3PY 0.00001 0.00014 0.00063 -0.00077 0.00030 10 3PZ 0.00002 -0.00010 -0.00084 0.00036 0.00048 11 3 H 1S 0.00004 -0.00063 0.00783 0.02007 -0.00215 12 2S 0.00008 0.00507 0.00792 0.01924 -0.00206 13 3PX -0.00001 -0.00025 -0.00115 -0.00033 0.00051 14 3PY 0.00001 0.00015 0.00069 0.00031 0.00075 15 3PZ 0.00002 -0.00010 -0.00084 -0.00059 0.00005 16 4 H 1S 0.00022 0.00012 0.13830 0.11100 -0.25054 17 2S -0.00040 0.00134 0.01201 0.06262 -0.14133 18 3PX 0.00000 0.00000 0.00045 0.01122 0.00472 19 3PY -0.00008 0.00013 0.01853 0.00355 -0.00875 20 3PZ -0.00003 0.00023 0.00503 0.00260 -0.00586 21 5 H 1S 0.00022 0.00012 0.13830 -0.27247 0.02914 22 2S -0.00040 0.00134 0.01201 -0.15371 0.01644 23 3PX -0.00007 0.00011 0.01576 -0.00727 0.00715 24 3PY 0.00004 -0.00007 -0.00954 0.00586 0.00982 25 3PZ -0.00003 0.00023 0.00541 -0.00658 0.00056 26 6 H 1S 0.00022 0.00012 0.13830 0.16147 0.22140 27 2S -0.00040 0.00134 0.01201 0.09109 0.12490 28 3PX 0.00007 -0.00012 -0.01621 -0.00013 -0.01007 29 3PY 0.00004 -0.00006 -0.00877 -0.01122 0.00275 30 3PZ -0.00003 0.00023 0.00540 0.00401 0.00525 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 -0.00001 0.44742 0.21136 34 2PY -0.00001 0.00000 -0.00086 -0.21134 0.44738 35 2PZ -0.00085 -0.00036 -0.06394 0.00277 -0.00607 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.22885 0.10811 38 3PY 0.00000 0.00002 -0.00028 -0.10810 0.22883 39 3PZ 0.00033 0.00170 -0.02085 0.00142 -0.00311 40 4XX -0.00828 -0.00020 -0.00880 -0.00448 0.01159 41 4YY -0.00828 -0.00020 -0.00880 0.00467 -0.01200 42 4ZZ -0.00847 -0.00058 -0.00782 -0.00019 0.00041 43 4XY 0.00000 0.00000 0.00000 0.01315 0.00505 44 4XZ 0.00000 0.00000 0.00000 -0.01777 -0.00838 45 4YZ 0.00000 -0.00001 0.00001 0.00823 -0.01740 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.04287 0.02025 49 2PY 0.00000 -0.00002 -0.00056 -0.02025 0.04287 50 2PZ -0.00021 -0.00146 -0.04152 0.00026 -0.00058 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00164 -0.00077 53 3PY 0.00000 0.00002 0.00013 0.00077 -0.00163 54 3PZ 0.00024 0.00134 0.00934 -0.00001 0.00002 55 4XX 0.00000 -0.00921 -0.00343 0.00028 -0.00073 56 4YY 0.00000 -0.00921 -0.00342 -0.00021 0.00058 57 4ZZ 0.00046 -0.00924 0.01344 -0.00007 0.00015 58 4XY 0.00000 0.00000 0.00000 -0.00094 -0.00037 59 4XZ 0.00000 0.00000 0.00000 -0.00659 -0.00311 60 4YZ 0.00001 0.00000 0.00026 0.00312 -0.00661 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 0.10019 -0.13724 0.26048 0.07787 0.01760 2 2S 0.07595 -0.14668 0.30478 0.09111 -0.10497 3 3PX -0.00018 0.00015 -0.00168 0.00516 -0.00004 4 3PY -0.00735 0.00598 -0.00537 -0.00174 -0.00161 5 3PZ -0.00286 -0.00073 -0.00467 -0.00140 0.00462 6 2 H 1S 0.10019 -0.13724 -0.06281 -0.26451 0.01760 7 2S 0.07595 -0.14668 -0.07349 -0.30951 -0.10497 8 3PX 0.00642 -0.00526 -0.00366 -0.00417 0.00146 9 3PY 0.00346 -0.00288 0.00403 -0.00364 0.00086 10 3PZ -0.00300 -0.00061 0.00109 0.00487 0.00458 11 3 H 1S 0.10019 -0.13725 -0.19767 0.18665 0.01760 12 2S 0.07595 -0.14668 -0.23129 0.21840 -0.10497 13 3PX -0.00625 0.00511 0.00541 -0.00122 -0.00142 14 3PY 0.00377 -0.00313 0.00111 0.00532 0.00093 15 3PZ -0.00300 -0.00061 0.00358 -0.00347 0.00458 16 4 H 1S -0.06602 -0.04112 0.06348 0.01897 -0.06483 17 2S -0.03296 -0.06123 0.06680 0.01997 -0.84306 18 3PX -0.00015 -0.00007 0.00052 -0.00164 0.00029 19 3PY -0.00601 -0.00280 0.00101 0.00035 0.01193 20 3PZ 0.00828 0.00999 -0.00218 -0.00065 0.00226 21 5 H 1S -0.06601 -0.04112 -0.04817 0.04548 -0.06482 22 2S -0.03295 -0.06123 -0.05069 0.04786 -0.84306 23 3PX -0.00523 -0.00250 -0.00130 -0.00001 0.01016 24 3PY 0.00330 0.00166 -0.00057 -0.00148 -0.00617 25 3PZ 0.00815 0.00993 0.00165 -0.00153 0.00250 26 6 H 1S -0.06601 -0.04112 -0.01531 -0.06446 -0.06482 27 2S -0.03295 -0.06123 -0.01611 -0.06784 -0.84307 28 3PX 0.00538 0.00258 0.00102 0.00075 -0.01045 29 3PY 0.00304 0.00154 -0.00134 0.00089 -0.00567 30 3PZ 0.00815 0.00993 0.00054 0.00219 0.00249 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19938 33 2PX 0.00007 0.00007 0.01891 -0.06935 -0.00003 34 2PY 0.00528 0.00512 -0.06934 -0.01891 -0.00217 35 2PZ 0.39111 0.38003 0.00093 0.00027 -0.16050 36 3S 0.05279 0.22895 0.00000 0.00000 1.77328 37 3PX 0.00004 0.00005 0.00614 -0.02250 -0.00005 38 3PY 0.00333 0.00345 -0.02250 -0.00613 -0.00406 39 3PZ 0.24649 0.25601 0.00030 0.00009 -0.30131 40 4XX -0.00144 0.00033 -0.00523 -0.00184 -0.04114 41 4YY -0.00144 0.00033 0.00558 0.00194 -0.04114 42 4ZZ 0.00291 -0.01054 -0.00036 -0.00010 -0.02853 43 4XY 0.00000 0.00000 0.00207 -0.00583 0.00000 44 4XZ 0.00000 0.00000 -0.00420 0.01539 0.00000 45 4YZ 0.00007 -0.00017 0.01522 0.00414 0.00020 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 -0.00001 -0.00004 -0.09848 0.36117 0.00002 49 2PY -0.00100 -0.00316 0.36113 0.09847 0.00159 50 2PZ -0.07407 -0.23492 -0.00484 -0.00139 0.11810 51 3S 0.15364 -0.13997 -0.00001 0.00000 0.21157 52 3PX 0.00000 -0.00001 -0.04138 0.15173 0.00004 53 3PY -0.00017 -0.00067 0.15172 0.04137 0.00301 54 3PZ -0.01271 -0.04996 -0.00204 -0.00058 0.22364 55 4XX -0.00312 -0.01772 -0.01980 -0.00698 -0.00123 56 4YY -0.00312 -0.01771 0.01993 0.00702 -0.00123 57 4ZZ 0.01028 0.03163 -0.00013 -0.00004 -0.00569 58 4XY 0.00000 0.00000 0.00804 -0.02278 0.00000 59 4XZ 0.00000 0.00001 -0.00167 0.00606 0.00000 60 4YZ 0.00021 0.00077 0.00544 0.00146 -0.00007 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S 0.00623 0.00381 -0.04528 -0.10350 -0.01194 2 2S -0.02324 -0.01420 -0.31441 -1.88189 -0.21707 3 3PX 0.00113 -0.00183 -0.00009 -0.00198 0.01713 4 3PY 0.00037 0.00028 -0.00373 0.00000 -0.00042 5 3PZ 0.00305 0.00186 0.01327 -0.00017 -0.00002 6 2 H 1S -0.00641 0.00349 -0.04528 0.04141 0.09560 7 2S 0.02392 -0.01303 -0.31443 0.75306 1.73837 8 3PX -0.00018 -0.00108 0.00343 -0.00759 0.00325 9 3PY 0.00104 0.00159 0.00205 0.01388 -0.00603 10 3PZ -0.00316 0.00169 0.01319 -0.00012 0.00024 11 3 H 1S 0.00018 -0.00730 -0.04528 0.06209 -0.08366 12 2S -0.00068 0.02723 -0.31445 1.12905 -1.52127 13 3PX 0.00113 -0.00033 -0.00333 0.00723 0.00533 14 3PY 0.00183 0.00021 0.00221 0.01181 0.00879 15 3PZ 0.00006 -0.00358 0.01319 -0.00006 -0.00026 16 4 H 1S -0.11841 -0.07235 0.04232 0.05405 0.00623 17 2S -1.34127 -0.81953 0.43320 0.10262 0.01184 18 3PX -0.00416 0.00702 -0.00005 0.00014 -0.00142 19 3PY 0.00412 0.00228 -0.00200 -0.00123 -0.00011 20 3PZ 0.00482 0.00295 0.00402 -0.01834 -0.00212 21 5 H 1S -0.00345 0.13872 0.04232 -0.03242 0.04369 22 2S -0.03910 1.57135 0.43321 -0.06155 0.08294 23 3PX -0.00415 -0.00406 -0.00175 -0.00009 -0.00112 24 3PY -0.00703 0.00216 0.00112 -0.00114 -0.00051 25 3PZ 0.00024 -0.00574 0.00398 0.01103 -0.01483 26 6 H 1S 0.12186 -0.06637 0.04232 -0.02162 -0.04992 27 2S 1.38038 -0.75182 0.43320 -0.04105 -0.09478 28 3PX 0.00544 0.00149 0.00180 0.00028 -0.00107 29 3PY -0.00155 -0.00732 0.00104 -0.00124 0.00029 30 3PZ -0.00500 0.00283 0.00398 0.00736 0.01695 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04945 0.00000 0.00000 33 2PX -0.22474 0.34852 0.00006 0.00051 -0.00564 34 2PY -0.34849 -0.22472 0.00450 -0.00564 -0.00051 35 2PZ 0.00474 0.00297 0.33381 0.00008 0.00001 36 3S -0.00001 -0.00001 0.17942 0.00004 0.00001 37 3PX -0.54127 0.83938 0.00015 0.01753 -0.19297 38 3PY -0.83930 -0.54122 0.01081 -0.19295 -0.01752 39 3PZ 0.01141 0.00714 0.80205 0.00264 0.00028 40 4XX 0.01102 0.00602 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0.00000 0.00000 0.00000 0.00124 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00099 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY -0.00001 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00007 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 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 -0.00009 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28475 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12485 51 3S -0.02516 0.09820 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07332 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 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 0.08853 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04947 54 3PZ 0.00000 0.00000 0.00000 0.00550 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 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 0.00173 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00117 59 4XZ 0.00000 0.00000 0.00000 0.00019 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58890 3 3PX 0.00108 4 3PY 0.00366 5 3PZ 0.00087 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00305 9 3PY 0.00165 10 3PZ 0.00092 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00294 14 3PY 0.00175 15 3PZ 0.00092 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00417 19 3PY 0.01330 20 3PZ 0.00650 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01078 24 3PY 0.00659 25 3PZ 0.00661 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01116 29 3PY 0.00621 30 3PZ 0.00661 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80880 35 2PZ 0.92301 36 3S 0.84750 37 3PX 0.43256 38 3PY 0.43260 39 3PZ 0.57285 40 4XX -0.01099 41 4YY -0.01083 42 4ZZ -0.01309 43 4XY 0.00443 44 4XZ 0.00828 45 4YZ 0.00796 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60227 50 2PZ 0.31535 51 3S 0.33512 52 3PX 0.25532 53 3PY 0.25528 54 3PZ 0.04276 55 4XX 0.01262 56 4YY 0.01271 57 4ZZ 0.00903 58 4XY 0.00948 59 4XZ 0.00290 60 4YZ 0.00272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766727 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766726 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020040 0.766720 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418972 7 N -0.027544 -0.027546 -0.027546 0.338485 0.338483 0.338483 8 B 0.417338 0.417341 0.417342 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027544 0.417338 2 H -0.027546 0.417341 3 H -0.027546 0.417342 4 H 0.338485 -0.017535 5 H 0.338483 -0.017535 6 H 0.338483 -0.017535 7 N 6.475930 0.182854 8 B 0.182854 3.582062 Mulliken charges: 1 1 H -0.116968 2 H -0.116965 3 H -0.116962 4 H 0.302275 5 H 0.302275 6 H 0.302274 7 N -0.591597 8 B 0.035669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315226 8 B -0.315226 APT charges: 1 1 H -0.235400 2 H -0.235407 3 H -0.235398 4 H 0.180583 5 H 0.180587 6 H 0.180585 7 N -0.363321 8 B 0.527771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178435 8 B -0.178435 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= -0.0750 Z= -5.5647 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5752 ZZ= -16.1081 XY= 0.0000 XZ= -0.0001 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1776 ZZ= -0.3553 XY= 0.0000 XZ= -0.0001 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1114 YYY= -1.9149 ZZZ= -18.3931 XYY= -0.1172 XXY= 1.4782 XXZ= -8.1294 XZZ= -0.0004 YZZ= -0.0296 YYZ= -8.0855 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2673 ZZZZ= -106.7097 XXXY= -0.0013 XXXZ= -0.0636 YYYX= 0.0024 YYYZ= 0.2929 ZZZX= -0.0065 ZZZY= -0.4866 XXYY= -11.4553 XXZZ= -23.5001 YYZZ= -23.5445 XXYZ= -0.9448 YYXZ= 0.0548 ZZXY= -0.0013 N-N= 4.043498355611D+01 E-N=-2.729565333475D+02 KE= 8.236638362821D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674653 10.799454 3 O -0.947390 1.854137 4 O -0.547840 1.347938 5 O -0.547840 1.347936 6 O -0.503768 1.216546 7 O -0.346819 1.213961 8 O -0.266990 0.723205 9 O -0.266989 0.723205 10 V 0.028116 1.063504 11 V 0.105801 1.056160 12 V 0.105802 1.056160 13 V 0.185680 1.078850 14 V 0.220634 0.666555 15 V 0.220636 0.666554 16 V 0.249557 1.207395 17 V 0.455004 1.389705 18 V 0.455005 1.389703 19 V 0.478557 1.641494 20 V 0.652937 1.724207 21 V 0.652939 1.724197 22 V 0.668620 2.060990 23 V 0.788717 2.228211 24 V 0.801330 2.818004 25 V 0.801332 2.818014 26 V 0.887374 2.302765 27 V 0.956545 2.076312 28 V 0.956546 2.076315 29 V 0.999421 2.325137 30 V 1.184978 2.115827 31 V 1.184981 2.115830 32 V 1.441472 2.589147 33 V 1.549008 2.505683 34 V 1.549010 2.505685 35 V 1.660682 2.851515 36 V 1.760702 2.729963 37 V 1.760703 2.729965 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180918 3.442019 41 V 2.180920 3.442024 42 V 2.270283 3.109385 43 V 2.270284 3.109380 44 V 2.294350 3.614711 45 V 2.443094 3.301690 46 V 2.443095 3.301693 47 V 2.447990 3.174358 48 V 2.691518 3.490050 49 V 2.691519 3.490049 50 V 2.724469 3.721898 51 V 2.906413 3.974052 52 V 2.906417 3.974057 53 V 3.040190 4.391620 54 V 3.163382 5.630168 55 V 3.218765 4.592793 56 V 3.218766 4.592792 57 V 3.401669 5.212708 58 V 3.401672 5.212725 59 V 3.637074 7.738855 60 V 4.113343 9.217330 Total kinetic energy from orbitals= 8.236638362821D+01 Exact polarizability: 24.111 0.000 24.110 0.000 -0.015 22.954 Approx polarizability: 31.244 0.000 31.243 -0.001 -0.066 26.343 ******************************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: BH3NH3 frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33195 4 H 1 py Ryd( 2p) 0.00029 2.90771 5 H 1 pz Ryd( 2p) 0.00008 2.33190 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.77251 9 H 2 py Ryd( 2p) 0.00008 2.46066 10 H 2 pz Ryd( 2p) 0.00008 2.33839 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00021 2.74857 14 H 3 py Ryd( 2p) 0.00009 2.48451 15 H 3 pz Ryd( 2p) 0.00008 2.33847 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29829 19 H 4 py Ryd( 2p) 0.00056 2.92041 20 H 4 pz Ryd( 2p) 0.00030 2.36884 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00047 2.74740 24 H 5 py Ryd( 2p) 0.00031 2.46197 25 H 5 pz Ryd( 2p) 0.00031 2.37818 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.77316 29 H 6 py Ryd( 2p) 0.00030 2.43633 30 H 6 pz Ryd( 2p) 0.00031 2.37806 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 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83674 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) 1.44433 -0.27997 38 N 7 py Ryd( 3p) 0.00047 0.76248 39 N 7 pz Val( 2p) 1.62707 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79995 41 N 7 dxy Ryd( 3d) 0.00028 2.37968 42 N 7 dxz Ryd( 3d) 0.00113 2.17017 43 N 7 dyz Ryd( 3d) 0.00110 2.15500 44 N 7 dx2y2 Ryd( 3d) 0.00030 2.39490 45 N 7 dz2 Ryd( 3d) 0.00004 2.30064 46 B 8 S Cor( 1S) 1.99948 -6.58902 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80500 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 0.44953 52 B 8 py Val( 2p) 0.95382 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40536 0.09576 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00092 1.97994 57 B 8 dxz Ryd( 3d) 0.00008 1.70780 58 B 8 dyz Ryd( 3d) 0.00008 1.69923 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98862 60 B 8 dz2 Ryd( 3d) 0.00143 1.93865 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * 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( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 0.03581 ( 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. (1.99085) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0004 -0.0163 -0.0078 ( 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 0.0198 -0.0002 0.8188 -0.0068 0.2150 0.0156 0.0012 0.0001 0.0033 -0.0254 -0.0158 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0142 0.0076 -0.0081 ( 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 -0.7164 0.0061 -0.3877 0.0035 0.2314 0.0154 0.0213 -0.0038 -0.0021 0.0137 -0.0157 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0138 0.0083 -0.0081 ( 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 0.6967 -0.0059 -0.4220 0.0038 0.2316 0.0154 -0.0225 0.0037 -0.0023 0.0116 -0.0157 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0008 -0.0312 -0.0044 ( 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 0.0199 0.0004 0.8204 0.0147 0.3325 0.0043 -0.0006 -0.0005 -0.0196 0.0116 0.0025 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0266 0.0162 -0.0051 ( 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 0.6967 0.0125 -0.4204 -0.0075 0.3491 0.0046 0.0099 -0.0171 0.0103 -0.0053 0.0018 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0274 -0.0149 0.0051 ( 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 0.7163 0.0128 0.3861 0.0069 -0.3488 -0.0046 0.0093 -0.0176 -0.0095 0.0063 -0.0018 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 0.0001 0.0000 0.0108 -0.0006 0.8029 -0.0434 0.0000 0.0000 -0.0001 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 -0.0002 0.0000 -0.0124 -0.0004 -0.9174 -0.0261 0.0000 0.0000 0.0012 0.0000 0.0507 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. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0008 0.0325 -0.1389 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.13%)p99.99( 99.87%) 13. (0.00001) RY*( 4) H 1 s( 1.94%)p50.64( 98.06%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0302 -0.0183 -0.1382 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p51.14( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0293 -0.0198 -0.1382 19. (0.00001) RY*( 2) H 3 s( 0.10%)p99.99( 99.90%) 20. (0.00001) RY*( 3) H 3 s( 0.05%)p99.99( 99.95%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p51.13( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0010 0.0375 -0.2947 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9997 -0.0243 0.0001 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0031 -0.1257 0.9466 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0354 -0.0256 -0.2938 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.5209 0.8535 -0.0119 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1179 0.0851 0.9437 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0365 -0.0238 -0.2938 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.4789 0.8778 -0.0120 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1216 0.0792 0.9438 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 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 -0.0317 0.0000 -0.0001 -0.0005 -0.0083 -0.0350 -0.6132 0.0000 0.0000 -0.0035 0.0000 -0.1535 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 0.0258 0.0560 -0.0001 -0.0002 0.0000 0.0000 -0.2068 0.9763 -0.0036 -0.0150 -0.0002 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 0.0001 0.0002 0.0258 0.0560 -0.0003 -0.0007 0.0155 0.0033 0.9701 -0.2330 -0.0227 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( 99.68%)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( 0.03%)d99.99( 99.97%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 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 -0.0011 0.0000 -0.0002 0.1233 -0.2453 0.0004 0.0090 0.0001 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 0.0011 0.0133 0.9613 -0.0002 -0.0129 -0.0091 -0.0002 -0.2419 0.1298 0.0057 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 -0.0002 0.0006 -0.0130 0.0470 -0.9659 0.0000 0.0001 0.0050 0.0000 0.2148 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( 1.72%)d57.12( 98.28%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.92%)d15.88( 94.08%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.96%)d15.79( 94.04%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.69%)d58.20( 98.31%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.80( 5.07%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0004 0.0163 0.0078 ( 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 -0.0198 0.0002 -0.8188 0.0068 -0.2150 -0.0156 -0.0012 -0.0001 -0.0033 0.0254 0.0158 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0142 -0.0076 0.0081 ( 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 0.7164 -0.0061 0.3877 -0.0035 -0.2314 -0.0154 -0.0213 0.0038 0.0021 -0.0137 0.0157 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0138 -0.0083 0.0081 ( 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 -0.6967 0.0059 0.4220 -0.0038 -0.2316 -0.0154 0.0225 -0.0037 0.0023 -0.0116 0.0157 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0008 -0.0312 -0.0044 ( 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 0.0199 0.0004 0.8204 0.0147 0.3325 0.0043 -0.0006 -0.0005 -0.0196 0.0116 0.0025 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0266 0.0162 -0.0051 ( 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 0.6967 0.0125 -0.4204 -0.0075 0.3491 0.0046 0.0099 -0.0171 0.0103 -0.0053 0.0018 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0274 -0.0149 0.0051 ( 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 0.7163 0.0128 0.3861 0.0069 -0.3488 -0.0046 0.0093 -0.0176 -0.0095 0.0063 -0.0018 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 -0.0001 0.0000 -0.0108 0.0006 -0.8029 0.0434 0.0000 0.0000 0.0001 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 0.0002 0.0000 0.0124 0.0004 0.9174 0.0261 0.0000 0.0000 -0.0012 0.0000 -0.0507 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 - B 8 103.8 268.6 -- -- -- 74.2 88.6 2.0 2. BD ( 1) H 2 - B 8 105.0 28.4 -- -- -- 73.0 208.4 2.0 3. BD ( 1) H 3 - B 8 105.0 148.8 -- -- -- 73.0 328.8 2.0 4. BD ( 1) H 4 - N 7 69.7 88.6 -- -- -- 112.0 268.6 1.7 5. BD ( 1) H 5 - N 7 68.6 328.9 -- -- -- 113.1 148.9 1.7 6. BD ( 1) H 6 - N 7 68.6 208.3 -- -- -- 113.1 28.3 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - 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 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67477 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59797 57(g),58(g),59(g),22(v) 26(v),30(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 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33195 12. RY*( 3) H 1 0.00001 2.90991 13. RY*( 4) H 1 0.00001 2.29725 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.77446 16. RY*( 3) H 2 0.00001 2.46116 17. RY*( 4) H 2 0.00001 2.30349 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.75043 20. RY*( 3) H 3 0.00001 2.48510 21. RY*( 4) H 3 0.00001 2.30356 22. RY*( 1) H 4 0.00119 0.71999 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71997 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71997 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15139 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95481 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25284 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76609 42. RY*( 9) N 7 0.00000 2.25115 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54824 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.94891 50. RY*( 7) B 8 0.00000 1.63389 51. RY*( 8) B 8 0.00000 1.63513 52. RY*( 9) B 8 0.00000 1.94774 53. RY*( 10) B 8 0.00000 1.83569 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48687 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41799 58. BD*( 1) H 5 - N 7 0.00812 0.41800 59. BD*( 1) H 6 - N 7 0.00812 0.41800 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 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 --- -0.0010 -0.0010 0.0007 18.4381 27.1658 40.5145 Low frequencies --- 266.4358 632.3947 639.7877 Diagonal vibrational polarizability: 2.5464012 2.5457813 5.0182662 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 -- 266.4278 632.3946 639.7875 Red. masses -- 1.0078 4.9930 1.0452 Frc consts -- 0.0421 1.1765 0.2521 IR Inten -- 0.0000 13.9772 3.5419 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.01 0.00 0.00 -0.04 -0.28 0.14 0.04 -0.21 2 1 0.17 -0.32 0.00 0.03 0.01 -0.29 0.10 0.05 0.46 3 1 0.19 0.31 -0.01 -0.03 0.01 -0.29 0.12 0.08 -0.25 4 1 -0.45 0.01 0.00 0.00 0.00 0.37 0.19 0.07 -0.27 5 1 0.23 0.38 -0.01 0.00 0.00 0.36 0.17 0.10 -0.32 6 1 0.22 -0.39 0.01 0.00 0.00 0.36 0.16 0.08 0.58 7 7 0.00 0.00 0.00 0.00 0.01 0.36 -0.04 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 -0.48 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 640.4600 1069.2237 1069.7568 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2526 0.8990 0.8999 IR Inten -- 3.5449 40.5537 40.5334 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.09 0.41 0.17 0.00 -0.12 0.03 -0.03 0.62 2 1 0.07 -0.14 -0.02 0.06 -0.02 0.60 0.07 -0.15 -0.20 3 1 0.03 -0.12 -0.38 0.08 0.07 -0.47 -0.04 -0.13 -0.41 4 1 0.09 -0.15 0.52 -0.13 -0.01 0.09 -0.02 0.06 -0.44 5 1 0.06 -0.18 -0.49 -0.09 -0.04 0.34 0.01 0.11 0.29 6 1 0.09 -0.19 -0.03 -0.08 0.00 -0.42 -0.04 0.12 0.14 7 7 -0.02 0.04 0.00 0.10 0.02 0.00 0.02 -0.10 0.00 8 5 -0.01 0.03 0.00 -0.13 -0.02 0.00 -0.02 0.13 0.00 7 8 9 A A A Frequencies -- 1196.8519 1203.6248 1203.8375 Red. masses -- 1.1451 1.0608 1.0610 Frc consts -- 0.9665 0.9055 0.9060 IR Inten -- 108.6732 3.5457 3.7001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.16 0.53 0.54 0.08 -0.21 0.52 -0.11 0.23 2 1 0.17 0.07 0.55 0.31 -0.66 -0.08 -0.20 0.12 -0.25 3 1 -0.17 0.07 0.55 -0.20 -0.09 0.26 0.34 0.64 0.09 4 1 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.02 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 10 11 12 A A A Frequencies -- 1330.0941 1676.4737 1676.5985 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2292 1.7479 1.7481 IR Inten -- 113.6716 27.5487 27.5312 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 4 1 -0.01 -0.20 0.54 -0.26 -0.13 0.27 0.70 -0.07 0.10 5 1 -0.18 0.12 0.53 0.35 0.34 -0.22 0.22 0.54 0.18 6 1 0.19 0.11 0.53 -0.37 0.64 -0.06 -0.07 -0.18 -0.28 7 7 0.00 0.00 -0.11 0.02 -0.06 0.00 -0.06 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.4170 2530.4181 2530.4368 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6743 4.2163 4.2162 IR Inten -- 67.2595 231.3440 231.3200 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.56 0.14 0.00 0.43 0.11 0.02 0.66 0.17 2 1 -0.49 -0.27 0.15 0.69 0.37 -0.22 -0.03 -0.03 0.01 3 1 0.48 -0.29 0.15 0.29 -0.19 0.10 -0.60 0.36 -0.20 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 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 -0.09 -0.06 0.00 0.06 -0.09 0.00 16 17 18 A A A Frequencies -- 3462.5334 3579.3633 3579.4081 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2435 8.2439 IR Inten -- 2.5095 27.9244 27.9210 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.01 0.55 0.17 0.01 0.73 0.26 -0.02 -0.24 -0.09 5 1 0.47 -0.28 0.18 -0.14 0.06 -0.06 0.64 -0.39 0.28 6 1 -0.48 -0.26 0.18 0.51 0.26 -0.22 0.44 0.25 -0.19 7 7 0.00 0.00 -0.04 -0.03 -0.08 0.00 -0.08 0.03 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 -- 24.56480 103.13219 103.13225 X 0.00018 0.00000 1.00000 Y 0.01347 0.99991 0.00000 Z 0.99991 -0.01347 -0.00018 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46860 17.49930 17.49929 Zero-point vibrational energy 183974.3 (Joules/Mol) 43.97092 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.33 909.87 920.51 921.48 1538.37 (Kelvin) 1539.14 1722.00 1731.75 1732.05 1913.71 2412.07 2412.25 3554.37 3640.70 3640.73 4981.81 5149.90 5149.96 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073911 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.001 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.602 6.039 3.088 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.376937D-21 -21.423732 -49.329965 Total V=0 0.641416D+11 10.807140 24.884359 Vib (Bot) 0.957475D-32 -32.018872 -73.726178 Vib (Bot) 1 0.726694D+00 -0.138648 -0.319250 Vib (V=0) 0.162929D+01 0.211999 0.488146 Vib (V=0) 1 0.138209D+01 0.140537 0.323598 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044074 0.000115171 -0.000001277 2 1 0.000046130 -0.000053513 -0.000101046 3 1 0.000043703 -0.000055299 0.000097076 4 1 -0.000063903 -0.000104068 -0.000000709 5 1 -0.000053358 0.000050493 -0.000086642 6 1 -0.000057060 0.000045527 0.000090743 7 7 0.000081899 0.000013040 -0.000004453 8 5 -0.000041484 -0.000011351 0.000006309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115171 RMS 0.000062905 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 0.01762 0.01766 0.04248 0.05835 Eigenvalues --- 0.05836 0.08907 0.08909 0.12364 0.14025 Eigenvalues --- 0.14029 0.19822 0.30440 0.50808 0.50814 Eigenvalues --- 0.61187 0.94694 0.94700 Angle between quadratic step and forces= 53.00 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000011 0.000003 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00045 0.00046 -2.34612 Y1 -2.21271 0.00012 0.00000 0.00047 0.00046 -2.21225 Z1 -0.02389 0.00000 0.00000 -0.00033 -0.00033 -0.02421 X2 -2.34656 0.00005 0.00000 0.00063 0.00063 -2.34593 Y2 1.08567 -0.00005 0.00000 -0.00042 -0.00043 1.08524 Z2 1.92820 -0.00010 0.00000 -0.00030 -0.00029 1.92791 X3 -2.34657 0.00004 0.00000 0.00063 0.00063 -2.34593 Y3 1.12705 -0.00006 0.00000 0.00005 0.00004 1.12708 Z3 -1.90432 0.00010 0.00000 0.00058 0.00058 -1.90374 X4 2.07263 -0.00006 0.00000 -0.00079 -0.00078 2.07185 Y4 1.79658 -0.00010 0.00000 -0.00010 -0.00011 1.79647 Z4 0.01939 0.00000 0.00000 -0.00035 -0.00035 0.01904 X5 2.07266 -0.00005 0.00000 -0.00050 -0.00049 2.07216 Y5 -0.91507 0.00005 0.00000 0.00040 0.00039 -0.91468 Z5 1.54618 -0.00009 0.00000 0.00005 0.00005 1.54623 X6 2.07265 -0.00006 0.00000 -0.00057 -0.00057 2.07209 Y6 -0.88149 0.00005 0.00000 -0.00025 -0.00026 -0.88175 Z6 -1.56557 0.00009 0.00000 0.00031 0.00032 -1.56525 X7 1.38189 0.00008 0.00000 -0.00022 -0.00022 1.38167 Y7 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 Z7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 X8 -1.77029 -0.00004 0.00000 0.00033 0.00034 -1.76996 Y8 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00006 Z8 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.793648D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-009|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ABR17 |16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||BH3NH3 frequency and MOs||0,1|H,-1.241757,-1.170915,-0.01264|H,-1. 241748,0.574513,1.020362|H,-1.24175,0.596407,-1.007721|H,1.096789,0.95 0708,0.01026|H,1.096802,-0.484235,0.818201|H,1.0968,-0.466463,-0.82846 3|N,0.731265,-0.000001,0.|B,-0.936799,-0.000001,0.||Version=EM64W-G09R evD.01|State=1-A|HF=-83.2246907|RMSD=6.662e-009|RMSF=6.291e-005|ZeroPo int=0.0700721|Thermal=0.0739108|Dipole=2.1895042,0.000004,-0.000006|Di poleDeriv=-0.19651,0.0137914,0.0001625,-0.0880729,-0.4051012,-0.003241 5,-0.0009388,-0.0032599,-0.1045891,-0.1964518,-0.0068221,-0.0120844,0. 0431818,-0.1769405,-0.1284763,0.0766928,-0.1284695,-0.3328291,-0.19645 13,-0.0070807,0.0119139,0.0448209,-0.1825384,0.131729,-0.0757464,0.131 7324,-0.3272051,0.1660414,-0.0605414,-0.0006461,-0.0372378,0.1719047,- 0.0003447,-0.0004027,-0.00035,0.2038039,0.1660431,0.0308466,-0.0521159 ,0.0189543,0.1955364,0.0139844,-0.0320421,0.0139771,0.1801815,0.166042 9,0.0297048,0.0527726,0.018264,0.1961212,-0.0136367,0.0324418,-0.01362 49,0.1795918,-0.6927097,-0.0000505,-0.0000032,0.0000073,-0.1986465,0.0 000027,-0.0000034,0.0000064,-0.1986064,0.7839953,0.000152,0.0000007,0. 0000824,0.3996644,-0.0000171,-0.0000012,-0.0000117,0.3996524|Polar=22. 9538954,0.0003487,24.1097863,-0.0000413,0.000078,24.1105155|PG=C01 [X( B1H6N1)]|NImag=0||0.05029219,0.04802171,0.20891372,0.00051639,0.001919 24,0.03141011,0.00436104,-0.00225053,-0.00508075,0.05018304,0.00554197 ,-0.00773004,-0.01642947,-0.02354851,0.07413315,-0.00047191,-0.0010224 9,0.00185631,-0.04184555,0.07588272,0.16620911,0.00436592,-0.00236135, 0.00502634,0.00436518,-0.00327494,0.00449415,0.05023069,0.00551943,-0. 00809907,0.01622332,-0.00317573,0.00701595,-0.00748053,-0.02442075,0.0 7745813,0.00058992,0.00080752,0.00223088,-0.00456114,0.00791397,-0.012 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8,0.00000569,0.00002457,0.39527740||-0.00004407,-0.00011517,0.00000128 ,-0.00004613,0.00005351,0.00010105,-0.00004370,0.00005530,-0.00009708, 0.00006390,0.00010407,0.00000071,0.00005336,-0.00005049,0.00008664,0.0 0005706,-0.00004553,-0.00009074,-0.00008190,-0.00001304,0.00000445,0.0 0004148,0.00001135,-0.00000631|||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:17:59 2019.