Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1976. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smn216\Desktop\2nd yr comp labs\SMN_BH3NH3_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; ----------------- BH3-NH3 FREQUENCY ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00123 H -1.09679 -0.47645 -0.82277 H -1.0968 -0.47431 0.824 H 1.24175 -1.17099 0.00153 H 1.24175 0.58417 -1.01486 H 1.24175 0.58681 1.01334 B 0.9368 0. 0. N -0.73127 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 0.950757 -0.001233 2 1 0 -1.096793 -0.476449 -0.822765 3 1 0 -1.096795 -0.474313 0.823997 4 1 0 1.241745 -1.170986 0.001526 5 1 0 1.241752 0.584170 -1.014864 6 1 0 1.241753 0.586812 1.013338 7 5 0 0.936801 0.000001 0.000000 8 7 0 -0.731267 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 1.646763 0.000000 4 H 3.157626 2.574995 2.574991 0.000000 5 H 2.575008 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575004 2.028205 2.028204 7 B 2.244879 2.244872 2.244874 1.210043 1.210040 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294343 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 0.045465 -0.890967 -1.145000 2 1 0 -0.849542 0.489332 -1.070389 3 1 0 0.795074 0.573398 -1.070502 4 1 0 -0.056288 1.103043 1.301257 5 1 0 -0.979540 -0.700512 1.209519 6 1 0 1.046020 -0.596984 1.209382 7 5 0 0.002563 -0.048902 0.935520 8 7 0 -0.002001 0.038171 -0.730267 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684688 17.4992529 17.4992489 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 40.4349523925 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) = -83.2246880698 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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.92D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.94D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 8.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 0.18567 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 -0.27400 -0.00432 2 2S -0.00040 0.00134 0.01201 -0.15457 -0.00244 3 3PX 0.00000 -0.00001 -0.00093 0.00027 0.01216 4 3PY -0.00008 0.00012 0.01814 -0.00900 0.00048 5 3PZ -0.00004 0.00023 0.00624 -0.00702 -0.00011 6 2 H 1S 0.00022 0.00012 0.13830 0.14074 -0.23513 7 2S -0.00040 0.00134 0.01201 0.07939 -0.13264 8 3PX -0.00007 0.00012 0.01645 0.00904 -0.00432 9 3PY 0.00004 -0.00007 -0.00867 0.00693 0.00950 10 3PZ -0.00003 0.00022 0.00479 0.00370 -0.00511 11 3 H 1S 0.00022 0.00012 0.13830 0.13326 0.23945 12 2S -0.00040 0.00134 0.01201 0.07517 0.13508 13 3PX 0.00007 -0.00011 -0.01548 -0.00959 -0.00363 14 3PY 0.00004 -0.00008 -0.01030 0.00628 -0.00970 15 3PZ -0.00003 0.00022 0.00479 0.00354 0.00523 16 4 H 1S 0.00004 -0.00063 0.00783 0.02018 0.00032 17 2S 0.00008 0.00507 0.00792 0.01934 0.00030 18 3PX 0.00000 0.00001 0.00007 0.00001 0.00091 19 3PY -0.00001 -0.00029 -0.00129 -0.00041 0.00004 20 3PZ 0.00002 -0.00011 -0.00090 -0.00062 -0.00001 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00981 -0.01764 22 2S 0.00008 0.00507 0.00792 -0.00941 -0.01690 23 3PX 0.00001 0.00025 0.00112 -0.00061 -0.00008 24 3PY 0.00001 0.00017 0.00077 0.00053 -0.00061 25 3PZ 0.00002 -0.00009 -0.00080 0.00032 0.00049 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01037 0.01732 27 2S 0.00008 0.00507 0.00792 -0.00993 0.01660 28 3PX -0.00001 -0.00026 -0.00120 0.00056 -0.00013 29 3PY 0.00001 0.00014 0.00065 0.00057 0.00062 30 3PZ 0.00002 -0.00009 -0.00080 0.00033 -0.00048 31 7 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00011 -0.00316 0.04731 34 2PY 0.00001 0.00008 0.00217 0.04724 0.00317 35 2PZ -0.00021 -0.00146 -0.04146 0.00248 0.00004 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00003 0.00012 -0.00180 38 3PY -0.00001 -0.00007 -0.00049 -0.00180 -0.00012 39 3PZ 0.00024 0.00134 0.00933 -0.00009 0.00000 40 4XX 0.00000 -0.00921 -0.00343 -0.00078 0.00003 41 4YY 0.00000 -0.00921 -0.00338 0.00144 -0.00002 42 4ZZ 0.00046 -0.00924 0.01339 -0.00066 -0.00001 43 4XY 0.00000 0.00000 0.00000 -0.00012 -0.00052 44 4XZ 0.00000 0.00000 0.00005 0.00048 -0.00732 45 4YZ -0.00003 0.00000 -0.00102 -0.00720 -0.00049 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00018 -0.03301 0.49373 49 2PY 0.00004 0.00002 0.00334 0.49305 0.03304 50 2PZ -0.00085 -0.00036 -0.06385 0.02587 0.00037 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00006 -0.01689 0.25254 53 3PY -0.00002 -0.00009 0.00109 0.25219 0.01690 54 3PZ 0.00033 0.00170 -0.02083 0.01323 0.00019 55 4XX -0.00828 -0.00020 -0.00880 0.01239 -0.00116 56 4YY -0.00828 -0.00020 -0.00879 -0.01059 0.00119 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00179 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00112 0.01529 59 4XZ 0.00000 0.00000 0.00000 0.00132 -0.01863 60 4YZ 0.00001 0.00002 -0.00006 -0.02005 -0.00127 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 -0.03309 0.05739 -0.06482 2 2S -0.03295 -0.06123 -0.03482 0.06040 -0.84305 3 3PX 0.00033 0.00018 0.00152 0.00080 -0.00060 4 3PY -0.00654 -0.00345 -0.00053 0.00109 0.01175 5 3PZ 0.00786 0.00978 0.00110 -0.00190 0.00304 6 2 H 1S -0.06601 -0.04112 -0.03316 -0.05735 -0.06483 7 2S -0.03296 -0.06123 -0.03489 -0.06036 -0.84307 8 3PX -0.00543 -0.00259 0.00019 -0.00123 0.01061 9 3PY 0.00236 0.00081 0.00152 -0.00044 -0.00554 10 3PZ 0.00834 0.01001 0.00121 0.00194 0.00210 11 3 H 1S -0.06601 -0.04112 0.06625 -0.00004 -0.06483 12 2S -0.03295 -0.06123 0.06972 -0.00004 -0.84306 13 3PX 0.00516 0.00249 -0.00093 0.00094 -0.00999 14 3PY 0.00290 0.00107 -0.00048 -0.00144 -0.00659 15 3PZ 0.00834 0.01001 -0.00228 -0.00008 0.00210 16 4 H 1S 0.10019 -0.13724 -0.13580 0.23552 0.01760 17 2S 0.07595 -0.14667 -0.15889 0.27559 -0.10498 18 3PX 0.00036 -0.00031 -0.00483 -0.00247 0.00010 19 3PY -0.00714 0.00601 0.00241 -0.00474 -0.00190 20 3PZ -0.00333 -0.00034 0.00262 -0.00454 0.00450 21 5 H 1S 0.10019 -0.13724 0.27187 -0.00016 0.01760 22 2S 0.07595 -0.14668 0.31810 -0.00019 -0.10498 23 3PX 0.00613 -0.00503 0.00467 -0.00295 0.00141 24 3PY 0.00413 -0.00322 0.00329 0.00454 0.00067 25 3PZ -0.00276 -0.00081 -0.00480 0.00025 0.00463 26 6 H 1S 0.10019 -0.13724 -0.13607 -0.23536 0.01760 27 2S 0.07595 -0.14668 -0.15921 -0.27540 -0.10496 28 3PX -0.00652 0.00533 0.00036 0.00555 -0.00147 29 3PY 0.00348 -0.00269 -0.00557 -0.00001 0.00052 30 3PZ -0.00276 -0.00081 0.00219 0.00428 0.00463 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00020 -0.00064 -0.31435 -0.20327 0.00032 34 2PY 0.00386 0.01226 -0.20304 0.31390 -0.00616 35 2PZ -0.07397 -0.23462 -0.00975 0.01696 0.11795 36 3S 0.15365 -0.13998 0.00000 0.00000 0.21156 37 3PX -0.00003 -0.00014 -0.13208 -0.08540 0.00060 38 3PY 0.00066 0.00261 -0.08531 0.13188 -0.01167 39 3PZ -0.01270 -0.04990 -0.00409 0.00712 0.22338 40 4XX -0.00312 -0.01772 0.00856 -0.01918 -0.00123 41 4YY -0.00308 -0.01758 -0.00826 0.01866 -0.00124 42 4ZZ 0.01024 0.03150 -0.00030 0.00052 -0.00568 43 4XY 0.00000 -0.00001 0.02235 0.01007 0.00000 44 4XZ 0.00004 0.00016 -0.00387 -0.00266 -0.00001 45 4YZ -0.00081 -0.00297 -0.00380 0.00611 0.00027 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19937 48 2PX 0.00107 0.00104 0.06036 0.03903 -0.00044 49 2PY -0.02042 -0.01984 0.03899 -0.06027 0.00838 50 2PZ 0.39061 0.37955 0.00187 -0.00326 -0.16030 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX 0.00067 0.00070 0.01959 0.01266 -0.00082 53 3PY -0.01287 -0.01337 0.01265 -0.01956 0.01574 54 3PZ 0.24617 0.25568 0.00061 -0.00106 -0.30091 55 4XX -0.00143 0.00034 0.00220 -0.00510 -0.04114 56 4YY -0.00142 0.00031 -0.00148 0.00384 -0.04111 57 4ZZ 0.00290 -0.01051 -0.00072 0.00126 -0.02857 58 4XY 0.00000 0.00000 0.00650 0.00310 0.00000 59 4XZ 0.00001 -0.00003 -0.01301 -0.00845 0.00004 60 4YZ -0.00026 0.00066 -0.00872 0.01354 -0.00076 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18567 0.22063 0.22063 1 1 H 1S -0.05961 0.12531 0.04232 0.03968 0.03722 2 2S -0.67519 1.41943 0.43321 0.07536 0.07067 3 3PX 0.00727 0.00370 0.00012 -0.00097 0.00104 4 3PY 0.00223 -0.00372 -0.00225 -0.00007 0.00004 5 3PZ 0.00256 -0.00537 0.00388 -0.01350 -0.01266 6 2 H 1S 0.13832 -0.01103 0.04232 0.01240 -0.05297 7 2S 1.56686 -0.12497 0.43321 0.02354 -0.10061 8 3PX -0.00383 0.00403 -0.00182 -0.00084 0.00076 9 3PY 0.00297 0.00705 0.00072 -0.00091 -0.00167 10 3PZ -0.00554 0.00081 0.00404 -0.00426 0.01793 11 3 H 1S -0.07872 -0.11428 0.04232 -0.05207 0.01575 12 2S -0.89166 -1.29444 0.43323 -0.09889 0.02991 13 3PX 0.00146 -0.00570 0.00173 -0.00052 0.00097 14 3PY -0.00723 0.00157 0.00091 -0.00178 -0.00071 15 3PZ 0.00286 0.00481 0.00404 0.01762 -0.00540 16 4 H 1S 0.00313 -0.00659 -0.04528 -0.07599 -0.07128 17 2S -0.01171 0.02462 -0.31448 -1.38167 -1.29605 18 3PX -0.00195 -0.00091 0.00024 0.01178 -0.01256 19 3PY 0.00000 -0.00025 -0.00459 0.00058 -0.00066 20 3PZ 0.00155 -0.00325 0.01299 -0.00013 -0.00012 21 5 H 1S 0.00414 0.00601 -0.04528 0.09972 -0.03016 22 2S -0.01546 -0.02246 -0.31448 1.81330 -0.54847 23 3PX -0.00115 0.00039 0.00332 -0.00275 -0.00896 24 3PY 0.00125 -0.00136 0.00143 0.00416 0.01384 25 3PZ 0.00210 0.00288 0.01330 0.00039 0.00070 26 6 H 1S -0.00727 0.00058 -0.04528 -0.02374 0.10145 27 2S 0.02717 -0.00217 -0.31438 -0.43162 1.84467 28 3PX -0.00045 -0.00095 -0.00344 0.00764 0.00182 29 3PY 0.00022 -0.00194 0.00109 0.01494 0.00347 30 3PZ -0.00356 0.00019 0.01330 0.00072 0.00034 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00000 33 2PX 0.02997 0.01243 0.00098 0.19565 -0.23114 34 2PY -0.01240 0.02993 -0.01883 0.23085 0.19536 35 2PZ -0.00073 0.00153 0.36045 0.01153 0.01083 36 3S -0.00001 0.00000 -0.16972 0.00000 -0.00009 37 3PX -0.12976 -0.05380 0.00367 1.22335 -1.44517 38 3PY 0.05371 -0.12960 -0.07111 1.44338 1.22147 39 3PZ 0.00317 -0.00662 1.36091 0.07209 0.06775 40 4XX 0.00212 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0.00000 0.60279 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13201 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20240 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12955 54 3PZ 0.00000 0.00000 0.00000 0.25318 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00007 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 0.00056 57 4ZZ 0.00010 0.00051 58 4XY 0.00000 0.00000 0.00057 59 4XZ 0.00000 0.00000 0.00000 0.00118 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00419 4 3PY 0.01292 5 3PZ 0.00686 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01137 9 3PY 0.00617 10 3PZ 0.00643 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01054 14 3PY 0.00699 15 3PZ 0.00643 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00108 19 3PY 0.00350 20 3PZ 0.00103 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00287 24 3PY 0.00189 25 3PZ 0.00084 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00311 29 3PY 0.00166 30 3PZ 0.00084 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60154 35 2PZ 0.31608 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25475 39 3PZ 0.04330 40 4XX 0.01262 41 4YY 0.01214 42 4ZZ 0.00896 43 4XY 0.00994 44 4XZ 0.00244 45 4YZ 0.00336 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80909 50 2PZ 0.92272 51 3S 0.84749 52 3PX 0.43257 53 3PY 0.43294 54 3PZ 0.57249 55 4XX -0.01098 56 4YY -0.01155 57 4ZZ -0.01305 58 4XY 0.00519 59 4XZ 0.00751 60 4YZ 0.00865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021358 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418969 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766721 -0.020037 -0.020040 5 H -0.001439 -0.001439 0.003400 -0.020037 0.766709 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020040 -0.020037 0.766712 7 B -0.017533 -0.017535 -0.017535 0.417343 0.417344 0.417344 8 N 0.338484 0.338484 0.338485 -0.027547 -0.027545 -0.027546 7 8 1 H -0.017533 0.338484 2 H -0.017535 0.338484 3 H -0.017535 0.338485 4 H 0.417343 -0.027547 5 H 0.417344 -0.027545 6 H 0.417344 -0.027546 7 B 3.582090 0.182843 8 N 0.182843 6.475926 Mulliken charges: 1 1 H 0.302271 2 H 0.302273 3 H 0.302273 4 H -0.116962 5 H -0.116956 6 H -0.116955 7 B 0.035640 8 N -0.591585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315233 8 N 0.315233 APT charges: 1 1 H 0.180581 2 H 0.180588 3 H 0.180588 4 H -0.235365 5 H -0.235387 6 H -0.235393 7 B 0.527715 8 N -0.363326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178430 8 N 0.178430 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0152 Y= 0.2905 Z= -5.5575 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5765 ZZ= -16.1068 XY= 0.0001 XZ= -0.0015 YZ= 0.0278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1763 ZZ= -0.3540 XY= 0.0001 XZ= -0.0015 YZ= 0.0278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3092 YYY= -0.2978 ZZZ= -18.3849 XYY= 0.2202 XXY= 1.9943 XXZ= -8.0148 XZZ= -0.0058 YZZ= 0.1100 YYZ= -8.1641 XYZ= 0.0075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2954 YYYY= -34.6552 ZZZZ= -106.5250 XXXY= -0.0074 XXXZ= 0.0199 YYYX= 0.0260 YYYZ= 2.6553 ZZZX= -0.0992 ZZZY= 1.8910 XXYY= -11.3849 XXZZ= -23.5719 YYZZ= -23.4420 XXYZ= -0.1407 YYXZ= -0.1518 ZZXY= -0.0065 N-N= 4.043495239247D+01 E-N=-2.729564799361D+02 KE= 8.236638723957D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956809 2 O -6.674654 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347938 5 O -0.547839 1.347936 6 O -0.503766 1.216539 7 O -0.346818 1.213973 8 O -0.266991 0.723204 9 O -0.266990 0.723204 10 V 0.028116 1.063501 11 V 0.105802 1.056159 12 V 0.105803 1.056161 13 V 0.185675 1.078819 14 V 0.220632 0.666547 15 V 0.220634 0.666550 16 V 0.249556 1.207403 17 V 0.455001 1.389711 18 V 0.455003 1.389706 19 V 0.478552 1.641507 20 V 0.652939 1.724202 21 V 0.652941 1.724198 22 V 0.668621 2.060970 23 V 0.788713 2.228180 24 V 0.801333 2.818010 25 V 0.801334 2.818013 26 V 0.887372 2.302804 27 V 0.956544 2.076313 28 V 0.956546 2.076315 29 V 0.999416 2.325144 30 V 1.184978 2.115826 31 V 1.184980 2.115828 32 V 1.441474 2.589157 33 V 1.549008 2.505685 34 V 1.549009 2.505684 35 V 1.660680 2.851513 36 V 1.760699 2.729962 37 V 1.760702 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180919 3.442020 41 V 2.180919 3.442019 42 V 2.270286 3.109386 43 V 2.270286 3.109384 44 V 2.294350 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301692 47 V 2.447986 3.174355 48 V 2.691516 3.490046 49 V 2.691518 3.490050 50 V 2.724467 3.721893 51 V 2.906416 3.974054 52 V 2.906418 3.974055 53 V 3.040189 4.391612 54 V 3.163384 5.630171 55 V 3.218764 4.592788 56 V 3.218766 4.592797 57 V 3.401668 5.212715 58 V 3.401670 5.212721 59 V 3.637071 7.738853 60 V 4.113348 9.217331 Total kinetic energy from orbitals= 8.236638723957D+01 Exact polarizability: 24.110 0.000 24.107 -0.003 0.061 22.957 Approx polarizability: 31.244 0.001 31.231 -0.013 0.255 26.356 ******************************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: BH3-NH3 FREQUENCY Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55199 3 H 1 px Ryd( 2p) 0.00022 2.29946 4 H 1 py Ryd( 2p) 0.00056 2.88744 5 H 1 pz Ryd( 2p) 0.00031 2.40064 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) 0.00049 2.78797 9 H 2 py Ryd( 2p) 0.00030 2.43649 10 H 2 pz Ryd( 2p) 0.00030 2.36308 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00046 2.73140 14 H 3 py Ryd( 2p) 0.00033 2.49302 15 H 3 pz Ryd( 2p) 0.00030 2.36313 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 2.33305 19 H 4 py Ryd( 2p) 0.00027 2.88367 20 H 4 pz Ryd( 2p) 0.00009 2.35483 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) 0.00021 2.73399 24 H 5 py Ryd( 2p) 0.00010 2.50951 25 H 5 pz Ryd( 2p) 0.00007 2.32806 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) 0.00023 2.78598 29 H 6 py Ryd( 2p) 0.00008 2.45755 30 H 6 pz Ryd( 2p) 0.00007 2.32802 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80499 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95242 0.11545 38 B 7 py Ryd( 3p) 0.00098 0.44961 39 B 7 pz Val( 2p) 0.40676 0.09581 40 B 7 pz Ryd( 3p) 0.00133 0.48320 41 B 7 dxy Ryd( 3d) 0.00094 2.00010 42 B 7 dxz Ryd( 3d) 0.00006 1.68736 43 B 7 dyz Ryd( 3d) 0.00011 1.72279 44 B 7 dx2y2 Ryd( 3d) 0.00091 1.96705 45 B 7 dz2 Ryd( 3d) 0.00142 1.93692 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39020 49 N 8 S Ryd( 4S) 0.00000 3.83676 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44479 -0.28002 53 N 8 py Ryd( 3p) 0.00047 0.76258 54 N 8 pz Val( 2p) 1.62661 -0.30112 55 N 8 pz Ryd( 3p) 0.00336 0.79986 56 N 8 dxy Ryd( 3d) 0.00035 2.41567 57 N 8 dxz Ryd( 3d) 0.00106 2.13368 58 N 8 dyz Ryd( 3d) 0.00116 2.19351 59 N 8 dx2y2 Ryd( 3d) 0.00024 2.35780 60 N 8 dz2 Ryd( 3d) 0.00005 2.29971 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 B 7 -0.17048 1.99948 3.16409 0.00692 5.17048 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 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 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0016 -0.0308 -0.0065 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0407 -0.0007 0.7959 0.0143 0.3857 0.0053 0.0010 0.0010 -0.0205 0.0102 0.0002 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0278 0.0144 -0.0040 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7275 0.0130 -0.3888 -0.0069 0.3216 0.0042 0.0101 -0.0171 0.0091 -0.0062 0.0030 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0262 -0.0172 0.0040 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6841 0.0122 0.4609 0.0082 -0.3217 -0.0042 0.0112 -0.0161 -0.0108 0.0040 -0.0030 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0008 -0.0157 -0.0088 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.0410 0.0004 0.8021 -0.0078 0.2684 0.0151 -0.0026 -0.0003 0.0067 -0.0249 -0.0152 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0136 0.0092 -0.0076 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.6844 0.0059 -0.4548 0.0030 0.2044 0.0156 0.0233 -0.0022 -0.0013 0.0103 -0.0159 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0144 0.0078 -0.0076 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7272 -0.0062 -0.3827 0.0024 0.2043 0.0156 -0.0207 0.0024 -0.0011 0.0148 -0.0159 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0025 -0.0001 0.0479 0.0014 -0.9163 -0.0261 0.0000 0.0002 -0.0046 -0.0001 0.0505 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0022 -0.0001 -0.0419 0.0023 0.8018 -0.0434 0.0000 0.0000 0.0002 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0029 0.0567 -0.2916 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9987 0.0510 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0096 -0.1874 0.9362 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 0.0361 -0.0035 -0.2948 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4552 0.8892 0.0453 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1208 0.0136 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 -0.0356 -0.0072 -0.2948 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5435 0.8382 0.0452 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1188 0.0260 0.9471 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 -0.0021 0.0415 -0.1364 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( 1.87%)p52.42( 98.13%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0292 -0.0114 -0.1392 27. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 28. (0.00001) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 29. (0.00001) RY*( 4) H 5 s( 1.94%)p50.44( 98.06%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0302 -0.0084 -0.1391 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.01%)p99.99( 99.99%) 33. (0.00001) RY*( 4) H 6 s( 1.94%)p50.45( 98.06%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0025 0.0000 -0.0025 0.1380 -0.2367 0.0000 -0.0197 0.0011 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0133 0.9601 0.0007 0.0501 0.0183 0.0012 -0.2489 0.1126 -0.0223 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0001 -0.0026 -0.0025 0.0504 0.0469 -0.9647 -0.0001 0.0010 -0.0194 -0.0005 0.2140 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 2.15%)d45.58( 97.85%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.49%)d17.21( 94.51%) 41. (0.00000) RY*( 8) B 7 s( 0.01%)p 1.00( 6.32%)d14.82( 93.67%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.32%)d74.84( 98.68%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.86( 5.08%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0001 -0.0017 0.0018 0.0320 -0.0349 -0.6124 0.0001 -0.0008 0.0137 0.0004 -0.1529 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0561 0.0002 0.0004 -0.0001 -0.0002 -0.2686 0.9606 0.0063 0.0350 -0.0040 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0004 0.0257 0.0561 0.0013 0.0028 -0.0290 -0.0081 0.9796 -0.1671 0.0884 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.58%)d52.77( 97.57%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0016 -0.0308 -0.0065 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0407 -0.0007 0.7959 0.0143 0.3857 0.0053 0.0010 0.0010 -0.0205 0.0102 0.0002 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0278 0.0144 -0.0040 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7275 0.0130 -0.3888 -0.0069 0.3216 0.0042 0.0101 -0.0171 0.0091 -0.0062 0.0030 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0262 -0.0172 0.0040 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6841 0.0122 0.4609 0.0082 -0.3217 -0.0042 0.0112 -0.0161 -0.0108 0.0040 -0.0030 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0008 0.0157 0.0088 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0410 -0.0004 -0.8021 0.0078 -0.2684 -0.0151 0.0026 0.0003 -0.0067 0.0249 0.0152 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0136 -0.0092 0.0076 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.6844 -0.0059 0.4548 -0.0030 -0.2044 -0.0156 -0.0233 0.0022 0.0013 -0.0103 0.0159 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0144 -0.0078 0.0076 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7272 0.0062 0.3827 -0.0024 -0.2043 -0.0156 0.0207 -0.0024 0.0011 -0.0148 0.0159 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0025 -0.0001 0.0479 0.0014 -0.9163 -0.0261 0.0000 0.0002 -0.0046 -0.0001 0.0505 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0022 -0.0001 -0.0419 0.0023 0.8018 -0.0434 0.0000 0.0000 0.0002 0.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 66.0 92.9 -- -- -- 115.7 272.9 1.7 2. BD ( 1) H 2 - N 8 70.5 332.0 -- -- -- 111.2 151.9 1.7 3. BD ( 1) H 3 - N 8 70.5 213.9 -- -- -- 111.2 34.0 1.7 4. BD ( 1) H 4 - B 7 107.6 272.9 -- -- -- 70.4 92.9 2.0 5. BD ( 1) H 5 - B 7 103.1 33.6 -- -- -- 74.9 213.7 2.0 6. BD ( 1) H 6 - B 7 103.1 152.3 -- -- -- 74.9 332.2 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67477 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.72001 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 0.72001 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15135 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83237 23. RY*( 2) H 4 0.00001 2.33305 24. RY*( 3) H 4 0.00001 2.88662 25. RY*( 4) H 4 0.00001 2.31943 26. RY*( 1) H 5 0.00014 0.83239 27. RY*( 2) H 5 0.00001 2.73570 28. RY*( 3) H 5 0.00001 2.50975 29. RY*( 4) H 5 0.00001 2.29364 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.78783 32. RY*( 3) H 6 0.00001 2.45766 33. RY*( 4) H 6 0.00001 2.29361 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51456 39. RY*( 6) B 7 0.00000 1.96228 40. RY*( 7) B 7 0.00000 1.62032 41. RY*( 8) B 7 0.00000 1.65240 42. RY*( 9) B 7 0.00000 1.93207 43. RY*( 10) B 7 0.00000 1.83428 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28890 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82319 49. RY*( 6) N 8 0.00000 2.25283 50. RY*( 7) N 8 0.00000 0.76442 51. RY*( 8) N 8 0.00000 0.76573 52. RY*( 9) N 8 0.00000 2.25166 53. RY*( 10) N 8 0.00000 2.29877 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41800 56. BD*( 1) H 3 - N 8 0.00812 0.41800 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 60. BD*( 1) B 7 - N 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 --- -13.3839 0.0011 0.0012 0.0012 19.3842 43.0622 Low frequencies --- 266.2345 632.1413 638.2019 Diagonal vibrational polarizability: 2.5467837 2.5546245 5.0217788 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 -- 266.2330 632.1410 638.2017 Red. masses -- 1.0078 4.9998 1.0453 Frc consts -- 0.0421 1.1771 0.2508 IR Inten -- 0.0000 14.0557 3.5682 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.02 0.00 0.00 0.03 -0.38 0.02 -0.20 0.57 2 1 -0.20 -0.40 -0.02 0.00 0.02 -0.36 0.00 -0.18 -0.34 3 1 -0.24 0.38 0.02 0.00 0.02 -0.34 0.04 -0.19 -0.27 4 1 0.36 0.02 0.00 0.00 0.02 0.27 0.02 -0.13 0.45 5 1 -0.20 0.31 0.02 -0.03 -0.03 0.30 0.03 -0.13 -0.21 6 1 -0.17 -0.32 -0.02 0.03 -0.03 0.29 -0.01 -0.13 -0.26 7 5 0.00 0.00 0.00 0.00 -0.03 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.02 -0.36 -0.01 0.05 0.00 4 5 6 A A A Frequencies -- 639.7786 1068.9949 1069.4428 Red. masses -- 1.0452 1.3340 1.3346 Frc consts -- 0.2521 0.8982 0.8993 IR Inten -- 3.5475 40.4146 40.5270 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.02 -0.04 -0.05 0.08 -0.41 -0.12 -0.04 0.17 2 1 0.18 0.06 -0.48 -0.01 0.07 0.36 -0.08 -0.09 0.27 3 1 0.18 -0.02 0.53 -0.06 0.11 0.06 -0.07 0.00 -0.44 4 1 0.15 0.02 -0.03 0.07 -0.06 0.58 0.15 0.04 -0.24 5 1 0.12 -0.03 0.41 0.09 -0.14 -0.09 0.05 -0.03 0.62 6 1 0.12 0.05 -0.38 -0.02 -0.08 -0.50 0.08 0.13 -0.38 7 5 -0.03 0.00 0.00 -0.06 0.12 0.01 -0.12 -0.06 0.00 8 7 -0.05 -0.01 0.00 0.05 -0.09 -0.01 0.09 0.05 0.00 7 8 9 A A A Frequencies -- 1196.2129 1203.7688 1203.7700 Red. masses -- 1.1451 1.0612 1.0607 Frc consts -- 0.9654 0.9060 0.9056 IR Inten -- 109.0013 3.5516 3.4781 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.01 2 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 4 1 0.01 -0.20 0.53 0.30 -0.12 0.25 0.69 0.10 -0.11 5 1 0.15 0.06 0.55 -0.33 0.33 -0.20 0.26 -0.54 -0.20 6 1 -0.16 0.05 0.55 0.35 0.66 0.00 -0.08 0.12 0.28 7 5 0.00 0.01 -0.11 -0.03 -0.07 0.00 -0.07 0.02 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.0126 1676.1970 1676.3877 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2271 1.7475 1.7477 IR Inten -- 113.5375 27.5797 27.5512 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.24 0.52 -0.40 -0.16 0.23 0.63 -0.06 0.15 2 1 -0.19 0.07 0.54 0.27 0.26 -0.24 0.24 0.62 0.16 3 1 0.18 0.09 0.54 -0.40 0.63 0.05 -0.15 -0.03 -0.29 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 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.01 -0.11 0.04 -0.05 0.00 -0.05 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.3095 2530.2125 2530.4295 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6738 4.2157 4.2163 IR Inten -- 67.1946 231.3128 231.3404 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 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.03 0.55 0.18 -0.04 0.75 0.25 -0.01 -0.16 -0.05 5 1 -0.47 -0.31 0.13 0.45 0.28 -0.13 0.48 0.33 -0.14 6 1 0.50 -0.26 0.13 -0.22 0.10 -0.06 0.66 -0.35 0.18 7 5 0.00 0.00 -0.04 -0.02 -0.10 -0.01 -0.10 0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4194 3579.2983 3579.3530 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2540 8.2434 8.2437 IR Inten -- 2.5089 27.9157 27.9239 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.54 0.21 -0.04 0.72 0.31 -0.01 -0.20 -0.09 2 1 0.49 -0.26 0.16 -0.18 0.08 -0.07 0.66 -0.35 0.25 3 1 -0.46 -0.31 0.17 0.46 0.30 -0.19 0.44 0.31 -0.18 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 0.00 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.02 -0.08 0.00 -0.08 0.02 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56484 103.13247 103.13250 X 0.00274 0.00000 1.00000 Y -0.05220 0.99864 0.00014 Z 0.99863 0.05220 -0.00273 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 183938.8 (Joules/Mol) 43.96242 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.05 909.51 918.23 920.50 1538.04 (Kelvin) 1538.69 1721.08 1731.95 1731.95 1912.15 2411.67 2411.94 3554.22 3640.41 3640.72 4981.64 5149.81 5149.88 Zero-point correction= 0.070059 (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= -83.154629 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 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.595 6.046 3.093 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.382757D-21 -21.417077 -49.314641 Total V=0 0.642045D+11 10.807566 24.885339 Vib (Bot) 0.972257D-32 -32.012219 -73.710858 Vib (Bot) 1 0.727297D+00 -0.138288 -0.318420 Vib (V=0) 0.163089D+01 0.212423 0.489123 Vib (V=0) 1 0.138259D+01 0.140693 0.323957 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 0.000054880 -0.000106553 0.000000228 2 1 0.000056394 0.000047049 0.000089409 3 1 0.000048707 0.000052943 -0.000087465 4 1 -0.000040663 0.000115319 -0.000002941 5 1 -0.000035551 -0.000056476 0.000095148 6 1 -0.000043570 -0.000052795 -0.000099341 7 5 0.000022292 -0.000008361 0.000007297 8 7 -0.000062489 0.000008875 -0.000002336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115319 RMS 0.000060625 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 0.01754 0.01762 0.04247 0.05832 Eigenvalues --- 0.05836 0.08906 0.08910 0.12352 0.14023 Eigenvalues --- 0.14028 0.19800 0.30412 0.50805 0.50813 Eigenvalues --- 0.61155 0.94695 0.94697 Angle between quadratic step and forces= 49.67 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000001 0.000006 -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 0.00005 0.00000 0.00058 0.00058 -2.07208 Y1 1.79667 -0.00011 0.00000 -0.00017 -0.00017 1.79650 Z1 -0.00233 0.00000 0.00000 -0.00027 -0.00026 -0.00259 X2 -2.07264 0.00006 0.00000 0.00064 0.00063 -2.07201 Y2 -0.90036 0.00005 0.00000 -0.00019 -0.00019 -0.90055 Z2 -1.55480 0.00009 0.00000 0.00030 0.00030 -1.55450 X3 -2.07264 0.00005 0.00000 0.00050 0.00049 -2.07215 Y3 -0.89632 0.00005 0.00000 0.00035 0.00035 -0.89597 Z3 1.55713 -0.00009 0.00000 0.00000 0.00001 1.55714 X4 2.34656 -0.00004 0.00000 -0.00051 -0.00052 2.34604 Y4 -2.21284 0.00012 0.00000 0.00049 0.00048 -2.21236 Z4 0.00288 0.00000 0.00000 -0.00032 -0.00032 0.00257 X5 2.34657 -0.00004 0.00000 -0.00048 -0.00049 2.34608 Y5 1.10392 -0.00006 0.00000 -0.00006 -0.00006 1.10386 Z5 -1.91782 0.00010 0.00000 0.00054 0.00054 -1.91727 X6 2.34657 -0.00004 0.00000 -0.00055 -0.00055 2.34602 Y6 1.10891 -0.00005 0.00000 -0.00039 -0.00040 1.10852 Z6 1.91493 -0.00010 0.00000 -0.00033 -0.00032 1.91461 X7 1.77030 0.00002 0.00000 -0.00040 -0.00040 1.76989 Y7 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 Z7 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 X8 -1.38189 -0.00006 0.00000 0.00027 0.00026 -1.38164 Y8 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 Z8 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.734911D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SMN216|09 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |BH3-NH3 FREQUENCY||0,1|H,-1.096802,0.950757,-0.001233|H,-1.096793,-0. 476449,-0.822765|H,-1.096795,-0.474313,0.823997|H,1.241745,-1.170986,0 .001526|H,1.241752,0.58417,-1.014864|H,1.241753,0.586812,1.013338|B,0. 936801,0.000001,0.|N,-0.731267,0.000001,0.||Version=EM64W-G09RevD.01|S tate=1-A|HF=-83.2246881|RMSD=6.374e-009|RMSF=6.062e-005|ZeroPoint=0.07 00586|Thermal=0.0738989|Dipole=-2.1894928,0.0000085,-0.0000078|DipoleD eriv=0.1660143,0.0606064,-0.0000971,0.0372054,0.171909,0.0000373,-0.00 00499,0.0000312,0.2038193,0.1660531,-0.0303488,-0.0524006,-0.0186607,0 .1957831,-0.0138394,-0.0322142,-0.0138309,0.1799277,0.1660434,-0.03022 34,0.0524833,-0.0185651,0.1958747,0.0138003,0.0322657,0.0137975,0.1798 449,-0.1964412,-0.0138354,0.000027,0.088028,-0.4051179,0.0004065,-0.00 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.00000423,0.71361536||-0.00005488,0.00010655,-0.00000023,-0.00005639,- 0.00004705,-0.00008941,-0.00004871,-0.00005294,0.00008746,0.00004066,- 0.00011532,0.00000294,0.00003555,0.00005648,-0.00009515,0.00004357,0.0 0005280,0.00009934,-0.00002229,0.00000836,-0.00000730,0.00006249,-0.00 000887,0.00000234|||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 13:44:59 2018.