Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3084. 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 22-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ejv16\Year 2\Phunt Comp\EJV_NH3BH3_Frequency_6-31G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00126 H -1.09679 -0.47648 -0.82275 H -1.0968 -0.47429 0.82401 H 1.24175 -1.17099 0.00156 H 1.24175 0.58414 -1.01488 H 1.24175 0.58684 1.01332 N -0.73127 0. 0. B 0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001263 2 1 0 -1.096793 -0.476475 -0.822749 3 1 0 -1.096795 -0.474286 0.824012 4 1 0 1.241745 -1.170986 0.001564 5 1 0 1.241752 0.584137 -1.014883 6 1 0 1.241753 0.586844 1.013319 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646762 1.646762 0.000000 4 H 3.157626 2.574995 2.574991 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157624 2.575003 2.028205 2.028204 7 N 1.018604 1.018604 1.018604 2.294339 2.294342 8 B 2.244879 2.244872 2.244873 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.102501 -0.795623 -1.209708 2 1 0 -0.895153 0.501679 -1.026605 3 1 0 0.738057 0.712513 -1.026888 4 1 0 -0.128046 0.993799 1.381706 5 1 0 -0.910829 -0.863667 1.156556 6 1 0 1.100684 -0.604008 1.156209 7 7 0 -0.012133 0.093022 -0.725225 8 5 0 0.015544 -0.119170 0.929061 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685031 17.4992538 17.4992500 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 40.4349581603 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) = -83.2246898414 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 1.87D+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 1.25D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.47D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.74D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.26D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-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 0.18567 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 0.95655 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 2.27029 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 -- 4.11334 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 0.00022 0.00012 0.13830 0.21281 -0.17264 2 2S -0.00040 0.00134 0.01201 0.12005 -0.09739 3 3PX 0.00001 -0.00001 -0.00226 0.00677 0.01006 4 3PY -0.00007 0.00010 0.01749 0.00748 -0.00406 5 3PZ -0.00004 0.00024 0.00761 0.00597 -0.00484 6 2 H 1S 0.00022 0.00012 0.13830 -0.25591 -0.09798 7 2S -0.00040 0.00134 0.01201 -0.14437 -0.05527 8 3PX -0.00007 0.00012 0.01712 -0.00984 0.00126 9 3PY 0.00003 -0.00008 -0.00770 0.00012 0.01198 10 3PZ -0.00003 0.00022 0.00405 -0.00598 -0.00084 11 3 H 1S 0.00022 0.00012 0.13830 0.04311 0.27062 12 2S -0.00040 0.00134 0.01201 0.02432 0.15266 13 3PX 0.00006 -0.00010 -0.01460 0.00613 -0.00840 14 3PY 0.00005 -0.00011 -0.01180 -0.01049 -0.00488 15 3PZ -0.00003 0.00022 0.00406 -0.00041 0.00603 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01568 0.01272 17 2S 0.00008 0.00507 0.00792 -0.01502 0.01219 18 3PX 0.00000 0.00004 0.00016 0.00053 0.00073 19 3PY -0.00002 -0.00028 -0.00121 0.00035 -0.00014 20 3PZ 0.00002 -0.00013 -0.00100 0.00050 -0.00041 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00318 -0.01993 22 2S 0.00008 0.00507 0.00792 -0.00304 -0.01910 23 3PX 0.00001 0.00023 0.00105 0.00049 -0.00043 24 3PY 0.00001 0.00019 0.00091 -0.00076 -0.00023 25 3PZ 0.00002 -0.00007 -0.00074 -0.00001 0.00057 26 6 H 1S 0.00004 -0.00063 0.00783 0.01885 0.00722 27 2S 0.00008 0.00507 0.00792 0.01806 0.00692 28 3PX -0.00001 -0.00027 -0.00125 -0.00052 0.00018 29 3PY 0.00000 0.00012 0.00062 -0.00007 0.00087 30 3PZ 0.00002 -0.00007 -0.00074 -0.00056 -0.00011 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 -0.00001 -0.00001 -0.00106 0.35796 0.34154 34 2PY 0.00011 0.00005 0.00813 -0.33806 0.35583 35 2PZ -0.00085 -0.00035 -0.06341 -0.04935 0.03993 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00001 0.00003 -0.00035 0.18310 0.17470 38 3PY -0.00004 -0.00022 0.00265 -0.17291 0.18200 39 3PZ 0.00033 0.00169 -0.02068 -0.02524 0.02042 40 4XX -0.00828 -0.00020 -0.00880 -0.01171 0.00476 41 4YY -0.00828 -0.00020 -0.00878 0.00822 -0.00193 42 4ZZ -0.00846 -0.00057 -0.00783 0.00349 -0.00283 43 4XY 0.00000 0.00000 0.00000 0.00788 0.01444 44 4XZ 0.00000 -0.00001 0.00002 -0.01295 -0.01178 45 4YZ 0.00003 0.00006 -0.00014 0.01449 -0.01463 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 -0.00002 -0.00069 0.03430 0.03273 49 2PY 0.00003 0.00019 0.00528 -0.03239 0.03410 50 2PZ -0.00021 -0.00145 -0.04118 -0.00473 0.00383 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00002 0.00016 -0.00131 -0.00125 53 3PY -0.00003 -0.00017 -0.00119 0.00123 -0.00130 54 3PZ 0.00024 0.00133 0.00926 0.00018 -0.00015 55 4XX 0.00000 -0.00921 -0.00342 0.00056 -0.00047 56 4YY 0.00001 -0.00921 -0.00316 -0.00180 0.00147 57 4ZZ 0.00045 -0.00924 0.01316 0.00124 -0.00100 58 4XY 0.00000 0.00000 -0.00004 0.00038 -0.00027 59 4XZ 0.00001 0.00000 0.00032 -0.00529 -0.00511 60 4YZ -0.00007 0.00000 -0.00246 0.00475 -0.00507 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 0.05686 -0.03400 -0.06482 2 2S -0.03295 -0.06123 0.05984 -0.03578 -0.84306 3 3PX 0.00091 0.00054 0.00072 0.00156 -0.00147 4 3PY -0.00707 -0.00415 0.00129 -0.00051 0.01140 5 3PZ 0.00734 0.00949 -0.00180 0.00108 0.00392 6 2 H 1S -0.06601 -0.04112 -0.05787 -0.03225 -0.06482 7 2S -0.03296 -0.06123 -0.06090 -0.03393 -0.84305 8 3PX -0.00551 -0.00254 -0.00118 0.00011 0.01102 9 3PY 0.00129 -0.00015 -0.00065 0.00144 -0.00484 10 3PZ 0.00852 0.01006 0.00193 0.00129 0.00163 11 3 H 1S -0.06601 -0.04112 0.00101 0.06624 -0.06482 12 2S -0.03295 -0.06123 0.00106 0.06971 -0.84307 13 3PX 0.00501 0.00250 0.00103 -0.00093 -0.00943 14 3PY 0.00265 0.00050 -0.00136 -0.00035 -0.00748 15 3PZ 0.00852 0.01006 -0.00023 -0.00231 0.00163 16 4 H 1S 0.10019 -0.13724 0.23334 -0.13951 0.01760 17 2S 0.07595 -0.14668 0.27303 -0.16324 -0.10498 18 3PX 0.00088 -0.00077 -0.00222 -0.00494 0.00029 19 3PY -0.00682 0.00597 -0.00453 0.00190 -0.00222 20 3PZ -0.00387 0.00012 -0.00483 0.00289 0.00434 21 5 H 1S 0.10019 -0.13724 0.00415 0.27184 0.01760 22 2S 0.07595 -0.14668 0.00486 0.31807 -0.10496 23 3PX 0.00577 -0.00477 -0.00322 0.00441 0.00140 24 3PY 0.00479 -0.00353 0.00433 0.00393 0.00042 25 3PZ -0.00246 -0.00103 0.00053 -0.00456 0.00466 26 6 H 1S 0.10019 -0.13724 -0.23749 -0.13232 0.01760 27 2S 0.07595 -0.14668 -0.27788 -0.15483 -0.10497 28 3PX -0.00680 0.00551 0.00559 0.00072 -0.00146 29 3PY 0.00316 -0.00220 0.00001 -0.00568 0.00005 30 3PZ -0.00246 -0.00103 0.00427 0.00169 0.00466 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.00649 0.00631 0.04442 0.05651 -0.00266 34 2PY -0.04976 -0.04835 -0.05596 0.04418 0.02042 35 2PZ 0.38791 0.37693 -0.00792 0.00472 -0.15919 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00409 0.00425 0.01441 0.01833 -0.00500 38 3PY -0.03136 -0.03257 -0.01815 0.01433 0.03833 39 3PZ 0.24447 0.25392 -0.00257 0.00153 -0.29884 40 4XX -0.00143 0.00033 -0.00560 0.00120 -0.04114 41 4YY -0.00137 0.00016 0.00252 0.00064 -0.04094 42 4ZZ 0.00284 -0.01036 0.00308 -0.00184 -0.02874 43 4XY -0.00001 0.00003 0.00322 0.00752 -0.00003 44 4XZ 0.00008 -0.00021 -0.00936 -0.01163 0.00024 45 4YZ -0.00063 0.00158 0.01277 -0.00986 -0.00184 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 -0.00123 -0.00390 -0.23131 -0.29427 0.00196 49 2PY 0.00942 0.02989 0.29143 -0.23008 -0.01502 50 2PZ -0.07346 -0.23300 0.04125 -0.02459 0.11714 51 3S 0.15366 -0.13997 -0.00001 0.00000 0.21155 52 3PX -0.00021 -0.00083 -0.09719 -0.12363 0.00371 53 3PY 0.00162 0.00636 0.12244 -0.09667 -0.02844 54 3PZ -0.01261 -0.04955 0.01733 -0.01033 0.22184 55 4XX -0.00312 -0.01771 -0.02025 0.00575 -0.00123 56 4YY -0.00290 -0.01692 0.01883 -0.00490 -0.00130 57 4ZZ 0.01006 0.03082 0.00142 -0.00085 -0.00562 58 4XY -0.00003 -0.00012 0.00724 0.02363 0.00001 59 4XZ 0.00025 0.00094 -0.00240 -0.00181 -0.00008 60 4YZ -0.00195 -0.00719 0.00735 -0.00482 0.00065 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 -0.11634 -0.07563 0.04232 -0.05440 -0.00023 2 2S -1.31782 -0.85674 0.43323 -0.10330 -0.00045 3 3PX -0.00483 0.00652 0.00033 0.00019 -0.00141 4 3PY 0.00264 0.00296 -0.00253 -0.00138 -0.00019 5 3PZ 0.00525 0.00341 0.00369 0.01845 0.00008 6 2 H 1S -0.00733 0.13857 0.04232 0.02700 0.04723 7 2S -0.08305 1.56964 0.43322 0.05129 0.08969 8 3PX -0.00292 -0.00452 -0.00183 -0.00013 -0.00133 9 3PY -0.00760 0.00209 0.00027 0.00249 0.00172 10 3PZ -0.00062 -0.00541 0.00409 -0.00892 -0.01593 11 3 H 1S 0.12367 -0.06293 0.04232 0.02741 -0.04700 12 2S 1.40088 -0.71289 0.43320 0.05205 -0.08925 13 3PX 0.00544 0.00278 0.00170 -0.00050 -0.00085 14 3PY 0.00022 -0.00733 0.00073 0.00246 -0.00198 15 3PZ -0.00520 0.00163 0.00409 -0.00906 0.01586 16 4 H 1S 0.00612 0.00398 -0.04528 0.10418 0.00045 17 2S -0.02286 -0.01486 -0.31452 1.89441 0.00815 18 3PX 0.00117 -0.00179 0.00072 -0.00008 0.01710 19 3PY 0.00011 -0.00026 -0.00552 0.00001 0.00221 20 3PZ 0.00302 0.00196 0.01261 0.00018 0.00000 21 5 H 1S -0.00650 0.00331 -0.04527 -0.05248 0.09000 22 2S 0.02429 -0.01236 -0.31438 -0.95427 1.63656 23 3PX -0.00035 -0.00128 0.00333 0.00904 0.00524 24 3PY 0.00140 0.00119 0.00067 -0.01171 -0.00688 25 3PZ -0.00303 0.00181 0.01336 -0.00174 -0.00082 26 6 H 1S 0.00039 -0.00728 -0.04528 -0.05171 -0.09045 27 2S -0.00144 0.02722 -0.31441 -0.94017 -1.64469 28 3PX 0.00085 -0.00040 -0.00338 -0.00580 0.00327 29 3PY 0.00194 0.00072 -0.00019 -0.01369 0.00787 30 3PZ 0.00042 -0.00351 0.01336 -0.00174 0.00080 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX -0.18004 0.37352 0.00554 -0.00069 -0.00561 34 2PY -0.37091 -0.17781 -0.04246 0.00556 -0.00070 35 2PZ -0.04456 -0.02906 0.33108 0.00074 0.00000 36 3S 0.00000 -0.00001 0.17940 0.00002 0.00001 37 3PX -0.43361 0.89958 0.01331 -0.02377 -0.19227 38 3PY -0.89331 -0.42824 -0.10205 0.19067 -0.02398 39 3PZ -0.10733 -0.06999 0.79549 0.02489 0.00014 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0.00122 59 4XZ 0.00000 0.00000 0.00000 0.00013 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00430 4 3PY 0.01232 5 3PZ 0.00735 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01196 9 3PY 0.00577 10 3PZ 0.00623 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.00984 14 3PY 0.00790 15 3PZ 0.00624 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00111 19 3PY 0.00326 20 3PZ 0.00124 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00266 24 3PY 0.00218 25 3PZ 0.00077 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00329 29 3PY 0.00156 30 3PZ 0.00076 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80881 34 2PY 0.81063 35 2PZ 0.92115 36 3S 0.84749 37 3PX 0.43260 38 3PY 0.43484 39 3PZ 0.57056 40 4XX -0.01091 41 4YY -0.01214 42 4ZZ -0.01282 43 4XY 0.00594 44 4XZ 0.00662 45 4YZ 0.00907 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60225 49 2PY 0.59768 50 2PZ 0.32002 51 3S 0.33515 52 3PX 0.25527 53 3PY 0.25189 54 3PZ 0.04623 55 4XX 0.01266 56 4YY 0.01120 57 4ZZ 0.00859 58 4XY 0.01029 59 4XZ 0.00202 60 4YZ 0.00471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418972 -0.021357 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418968 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020039 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020039 0.766706 7 N 0.338483 0.338485 0.338484 -0.027545 -0.027546 -0.027547 8 B -0.017535 -0.017535 -0.017535 0.417340 0.417343 0.417346 7 8 1 H 0.338483 -0.017535 2 H 0.338485 -0.017535 3 H 0.338484 -0.017535 4 H -0.027545 0.417340 5 H -0.027546 0.417343 6 H -0.027547 0.417346 7 N 6.475919 0.182853 8 B 0.182853 3.582093 Mulliken charges: 1 1 H 0.302273 2 H 0.302275 3 H 0.302273 4 H -0.116959 5 H -0.116955 6 H -0.116952 7 N -0.591586 8 B 0.035631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 APT charges: 1 1 H 0.180582 2 H 0.180595 3 H 0.180581 4 H -0.235382 5 H -0.235414 6 H -0.235376 7 N -0.363347 8 B 0.527762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178411 8 B -0.178411 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0923 Y= 0.7079 Z= -5.5191 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5837 ZZ= -16.0995 XY= 0.0011 XZ= -0.0088 YZ= 0.0673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1691 ZZ= -0.3467 XY= 0.0011 XZ= -0.0088 YZ= 0.0673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9966 YYY= 1.6446 ZZZ= -18.3418 XYY= 0.4569 XXY= 2.4947 XXZ= -7.8424 XZZ= -0.0344 YZZ= 0.2634 YYZ= -8.1408 XYZ= 0.0388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2967 YYYY= -35.8307 ZZZZ= -105.5263 XXXY= 0.0035 XXXZ= -0.3119 YYYX= 0.1992 YYYZ= 5.2419 ZZZX= -0.5996 ZZZY= 4.5988 XXYY= -11.4572 XXZZ= -23.5209 YYZZ= -23.3315 XXYZ= 0.8218 YYXZ= -0.4791 ZZXY= -0.0243 N-N= 4.043495816026D+01 E-N=-2.729564867728D+02 KE= 8.236638454145D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503767 1.216538 7 O -0.346818 1.213973 8 O -0.266991 0.723204 9 O -0.266990 0.723205 10 V 0.028115 1.063501 11 V 0.105802 1.056157 12 V 0.105803 1.056159 13 V 0.185675 1.078832 14 V 0.220631 0.666549 15 V 0.220634 0.666550 16 V 0.249556 1.207399 17 V 0.455002 1.389710 18 V 0.455003 1.389706 19 V 0.478553 1.641503 20 V 0.652939 1.724202 21 V 0.652940 1.724202 22 V 0.668617 2.060968 23 V 0.788714 2.228183 24 V 0.801331 2.818011 25 V 0.801333 2.818010 26 V 0.887372 2.302805 27 V 0.956545 2.076315 28 V 0.956546 2.076315 29 V 0.999416 2.325145 30 V 1.184979 2.115827 31 V 1.184980 2.115828 32 V 1.441475 2.589152 33 V 1.549008 2.505685 34 V 1.549009 2.505685 35 V 1.660681 2.851513 36 V 1.760699 2.729961 37 V 1.760702 2.729963 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180919 3.442019 41 V 2.180920 3.442021 42 V 2.270286 3.109384 43 V 2.270286 3.109386 44 V 2.294349 3.614708 45 V 2.443094 3.301696 46 V 2.443096 3.301693 47 V 2.447985 3.174355 48 V 2.691516 3.490047 49 V 2.691517 3.490049 50 V 2.724467 3.721893 51 V 2.906416 3.974054 52 V 2.906418 3.974056 53 V 3.040189 4.391616 54 V 3.163384 5.630180 55 V 3.218764 4.592786 56 V 3.218767 4.592798 57 V 3.401668 5.212725 58 V 3.401669 5.212720 59 V 3.637070 7.738851 60 V 4.113344 9.217327 Total kinetic energy from orbitals= 8.236638454145D+01 Exact polarizability: 24.110 0.003 24.092 -0.019 0.146 22.973 Approx polarizability: 31.243 0.010 31.165 -0.081 0.618 26.423 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 Frequency 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 0.55198 3 H 1 px Ryd( 2p) 0.00023 2.30691 4 H 1 py Ryd( 2p) 0.00054 2.83784 5 H 1 pz Ryd( 2p) 0.00033 2.44281 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) 0.00051 2.82972 9 H 2 py Ryd( 2p) 0.00028 2.41110 10 H 2 pz Ryd( 2p) 0.00030 2.34673 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00044 2.68203 14 H 3 py Ryd( 2p) 0.00036 2.55868 15 H 3 pz Ryd( 2p) 0.00030 2.34684 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 2.34014 19 H 4 py Ryd( 2p) 0.00025 2.84424 20 H 4 pz Ryd( 2p) 0.00012 2.38717 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) 0.00018 2.68928 24 H 5 py Ryd( 2p) 0.00013 2.56457 25 H 5 pz Ryd( 2p) 0.00006 2.31770 26 H 6 S Val( 1S) 1.05826 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00025 2.82338 29 H 6 py Ryd( 2p) 0.00007 2.43055 30 H 6 pz Ryd( 2p) 0.00006 2.31762 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 3.83675 35 N 7 px Val( 2p) 1.44434 -0.27997 36 N 7 px Ryd( 3p) 0.00047 0.76249 37 N 7 py Val( 2p) 1.44725 -0.28030 38 N 7 py Ryd( 3p) 0.00051 0.76308 39 N 7 pz Val( 2p) 1.62410 -0.30083 40 N 7 pz Ryd( 3p) 0.00332 0.79934 41 N 7 dxy Ryd( 3d) 0.00042 2.44642 42 N 7 dxz Ryd( 3d) 0.00097 2.09652 43 N 7 dyz Ryd( 3d) 0.00118 2.24016 44 N 7 dx2y2 Ryd( 3d) 0.00018 2.32148 45 N 7 dz2 Ryd( 3d) 0.00009 2.29580 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95377 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.94504 0.11518 53 B 8 py Ryd( 3p) 0.00098 0.45007 54 B 8 pz Val( 2p) 0.41429 0.09608 55 B 8 pz Ryd( 3p) 0.00132 0.48274 56 B 8 dxy Ryd( 3d) 0.00095 2.01557 57 B 8 dxz Ryd( 3d) 0.00005 1.66835 58 B 8 dyz Ryd( 3d) 0.00020 1.75768 59 B 8 dx2y2 Ryd( 3d) 0.00088 1.94425 60 B 8 dz2 Ryd( 3d) 0.00137 1.92837 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 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05826 0.00052 1.05878 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( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0039 -0.0301 -0.0088 ( 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 -0.0979 -0.0018 0.7589 0.0138 0.4453 0.0064 0.0022 0.0027 -0.0209 0.0084 -0.0025 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0288 0.0125 -0.0028 ( 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 0.7584 0.0135 -0.3545 -0.0061 0.2882 0.0036 0.0105 -0.0169 0.0078 -0.0073 0.0043 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0247 -0.0194 0.0028 ( 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 0.6434 0.0115 0.5355 0.0094 -0.2884 -0.0036 0.0127 -0.0144 -0.0118 0.0012 -0.0043 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0019 -0.0149 -0.0100 ( 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 -0.0998 0.0011 0.7739 -0.0088 0.3288 0.0144 -0.0062 -0.0013 0.0105 -0.0236 -0.0141 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0127 0.0108 -0.0069 ( 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 -0.6454 0.0058 -0.5206 0.0022 0.1719 0.0158 0.0247 -0.0006 -0.0002 0.0065 -0.0159 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0151 0.0072 -0.0069 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7565 -0.0062 -0.3396 0.0007 0.1717 0.0158 -0.0183 0.0006 0.0000 0.0178 -0.0159 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 0.0133 -0.0007 -0.1021 0.0055 0.7963 -0.0431 0.0000 -0.0001 0.0005 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 -0.0152 -0.0004 0.1167 0.0033 -0.9099 -0.0259 -0.0002 0.0014 -0.0111 -0.0007 0.0494 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0101 0.0782 -0.2864 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9918 0.1281 -0.0003 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0333 -0.2564 0.9192 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 0.0334 0.0216 -0.2944 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3859 0.9158 0.1110 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1121 -0.0674 0.9459 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 -0.0379 0.0124 -0.2944 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6058 0.7878 0.1113 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1259 -0.0368 0.9458 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 -0.0066 0.0514 -0.1329 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.28%)p99.99( 99.72%) 25. (0.00001) RY*( 4) H 4 s( 1.78%)p55.18( 98.22%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0296 -0.0031 -0.1395 27. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 28. (0.00001) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.24( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0294 0.0045 -0.1395 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.21( 98.05%) 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 -0.0006 -0.0102 0.0044 0.0780 -0.0347 -0.6082 0.0005 -0.0044 0.0336 0.0021 -0.1497 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0561 0.0003 0.0006 -0.0004 -0.0008 -0.3271 0.9375 0.0058 0.0976 -0.0259 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0005 0.0255 0.0555 0.0033 0.0072 -0.0629 -0.0135 0.9689 -0.0808 0.2161 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)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( 0.01%)p 1.00( 99.62%)d 0.00( 0.37%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.34( 0.64%)d52.81( 97.52%) 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 0.9613 0.0000 0.0032 -0.0002 -0.0157 0.1477 -0.2258 0.0028 -0.0512 0.0070 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 -0.0012 0.0132 0.9536 0.0017 0.1223 0.0430 0.0038 -0.2513 0.0860 -0.0550 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 0.0008 -0.0160 -0.0060 0.1229 0.0466 -0.9581 -0.0008 0.0061 -0.0469 -0.0030 0.2096 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.57%)d37.86( 97.43%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.00%)d19.01( 95.00%) 51. (0.00000) RY*( 8) B 8 s( 0.03%)p99.99( 6.63%)d99.99( 93.33%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.03%)d96.21( 98.97%) 53. (0.00000) RY*(10) B 8 s( 0.71%)p 7.18( 5.13%)d99.99( 94.16%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0039 -0.0301 -0.0088 ( 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 -0.0979 -0.0018 0.7589 0.0138 0.4453 0.0064 0.0022 0.0027 -0.0209 0.0084 -0.0025 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0288 0.0125 -0.0028 ( 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 0.7584 0.0135 -0.3545 -0.0061 0.2882 0.0036 0.0105 -0.0169 0.0078 -0.0073 0.0043 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0247 -0.0194 0.0028 ( 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 0.6434 0.0115 0.5355 0.0094 -0.2884 -0.0036 0.0127 -0.0144 -0.0118 0.0012 -0.0043 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0019 0.0149 0.0100 ( 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 0.0998 -0.0011 -0.7739 0.0088 -0.3288 -0.0144 0.0062 0.0013 -0.0105 0.0236 0.0141 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0127 -0.0108 0.0069 ( 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 0.6454 -0.0058 0.5206 -0.0022 -0.1719 -0.0158 -0.0247 0.0006 0.0002 -0.0065 0.0159 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0151 -0.0072 0.0069 ( 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 -0.7565 0.0062 0.3396 -0.0007 -0.1717 -0.0158 0.0183 -0.0006 0.0000 -0.0178 0.0159 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 -0.0133 0.0007 0.1021 -0.0055 -0.7963 0.0431 0.0000 0.0001 -0.0005 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 0.0152 0.0004 -0.1167 -0.0033 0.9099 0.0259 0.0002 -0.0014 0.0111 0.0007 -0.0494 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 61.6 97.4 -- -- -- 120.1 277.4 1.7 2. BD ( 1) H 2 - N 7 72.8 335.2 -- -- -- 108.9 155.0 1.7 3. BD ( 1) H 3 - N 7 72.8 219.5 -- -- -- 108.9 39.8 1.7 4. BD ( 1) H 4 - B 8 112.0 277.4 -- -- -- 66.0 97.4 2.0 5. BD ( 1) H 5 - B 8 100.8 38.8 -- -- -- 77.2 219.0 2.0 6. BD ( 1) H 6 - B 8 100.8 155.9 -- -- -- 77.2 335.7 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 45. RY*( 2) B 8 0.51 1.22 0.022 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71998 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15138 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 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15137 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 2.34017 24. RY*( 3) H 4 0.00001 2.84768 25. RY*( 4) H 4 0.00001 2.35124 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.69079 28. RY*( 3) H 5 0.00001 2.56410 29. RY*( 4) H 5 0.00001 2.28421 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.82505 32. RY*( 3) H 6 0.00001 2.42992 33. RY*( 4) H 6 0.00001 2.28413 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28890 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82261 39. RY*( 6) N 7 0.00000 2.25269 40. RY*( 7) N 7 0.00000 0.76439 41. RY*( 8) N 7 0.00000 0.76618 42. RY*( 9) N 7 0.00000 2.25236 43. RY*( 10) N 7 0.00000 2.29835 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54823 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51456 49. RY*( 6) B 8 0.00000 1.97018 50. RY*( 7) B 8 0.00000 1.60996 51. RY*( 8) B 8 0.00000 1.67927 52. RY*( 9) B 8 0.00000 1.91462 53. RY*( 10) B 8 0.00000 1.82732 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 0.0004 18.9364 22.2713 40.0725 Low frequencies --- 266.6488 632.2537 639.3716 Diagonal vibrational polarizability: 2.5476721 2.5858817 4.9830209 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 -- 266.6478 632.2534 639.3715 Red. masses -- 1.0078 4.9974 1.0452 Frc consts -- 0.0422 1.1770 0.2517 IR Inten -- 0.0000 14.0170 3.5493 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.06 0.00 0.00 0.05 -0.35 0.13 0.19 -0.39 2 1 0.17 0.41 0.05 0.00 0.05 -0.37 0.12 0.19 -0.14 3 1 0.27 -0.35 -0.05 -0.01 0.04 -0.35 0.11 0.07 0.58 4 1 -0.36 -0.05 0.00 0.00 -0.01 0.29 0.09 0.13 -0.31 5 1 0.22 -0.29 -0.04 -0.02 -0.06 0.29 0.07 0.04 0.45 6 1 0.14 0.33 0.04 0.04 -0.05 0.28 0.08 0.14 -0.11 7 7 0.00 0.00 0.00 -0.01 0.05 -0.36 -0.03 -0.04 0.00 8 5 0.00 0.00 0.00 0.01 -0.06 0.48 -0.02 -0.02 0.00 4 5 6 A A A Frequencies -- 639.9339 1069.4235 1069.5092 Red. masses -- 1.0452 1.3346 1.3345 Frc consts -- 0.2522 0.8993 0.8993 IR Inten -- 3.5526 40.5142 40.5082 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.16 -0.40 -0.12 -0.05 0.12 -0.05 0.12 -0.42 2 1 -0.12 0.05 0.57 -0.07 -0.11 0.30 -0.01 0.06 0.33 3 1 -0.16 0.15 -0.12 -0.08 0.04 -0.43 -0.06 0.09 0.12 4 1 -0.12 0.10 -0.32 0.16 0.05 -0.17 0.06 -0.11 0.60 5 1 -0.11 0.12 -0.09 0.06 -0.09 0.60 0.09 -0.11 -0.17 6 1 -0.07 0.02 0.45 0.06 0.16 -0.42 -0.03 -0.06 -0.46 7 7 0.04 -0.03 -0.01 0.10 0.04 0.00 0.04 -0.10 -0.01 8 5 0.02 -0.02 0.00 -0.12 -0.05 0.00 -0.05 0.12 0.02 7 8 9 A A A Frequencies -- 1196.6321 1203.6818 1203.8795 Red. masses -- 1.1452 1.0608 1.0610 Frc consts -- 0.9662 0.9055 0.9060 IR Inten -- 108.9991 3.5077 3.5185 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 2 1 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 4 1 -0.02 0.24 -0.52 0.59 0.17 -0.15 0.46 -0.08 0.21 5 1 -0.14 -0.05 -0.55 0.37 -0.56 -0.18 -0.29 0.20 -0.23 6 1 0.15 0.00 -0.55 -0.15 -0.06 0.29 0.28 0.69 0.11 7 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.01 0.11 -0.06 0.03 0.00 -0.03 -0.06 -0.01 10 11 12 A A A Frequencies -- 1329.5366 1676.1227 1676.4792 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2281 1.7471 1.7480 IR Inten -- 113.5572 27.5373 27.5582 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.28 0.50 0.72 0.14 -0.06 0.19 -0.16 0.26 2 1 -0.19 0.01 0.54 -0.04 0.22 0.30 0.31 0.65 0.00 3 1 0.18 0.06 0.54 0.22 -0.44 -0.27 -0.41 0.39 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 7 7 0.00 0.01 -0.11 -0.06 0.01 0.00 -0.01 -0.06 -0.01 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.3651 2530.3003 2530.4595 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2159 4.2164 IR Inten -- 67.2346 231.3340 231.3361 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 0.01 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.07 0.53 0.22 -0.10 0.72 0.30 0.01 -0.18 -0.07 5 1 -0.44 -0.35 0.11 0.44 0.34 -0.11 0.44 0.37 -0.12 6 1 0.52 -0.23 0.11 -0.21 0.08 -0.05 0.70 -0.32 0.16 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 -0.01 -0.10 -0.01 -0.10 0.01 0.00 16 17 18 A A A Frequencies -- 3462.4466 3579.2853 3579.3838 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2433 8.2438 IR Inten -- 2.5102 27.9196 27.9234 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.52 0.25 -0.09 0.62 0.33 0.03 -0.35 -0.19 2 1 0.51 -0.23 0.14 -0.01 -0.01 0.00 0.71 -0.33 0.23 3 1 -0.43 -0.35 0.14 0.52 0.42 -0.20 0.30 0.26 -0.12 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 7 0.00 0.00 -0.04 -0.03 -0.07 -0.01 -0.07 0.03 0.01 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 -- 24.56483 103.13247 103.13249 X 0.01659 0.00000 0.99986 Y -0.12721 0.99187 0.00211 Z 0.99174 0.12723 -0.01646 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46850 17.49925 17.49925 Zero-point vibrational energy 183960.0 (Joules/Mol) 43.96750 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.65 909.67 919.91 920.72 1538.66 (Kelvin) 1538.78 1721.68 1731.83 1732.11 1912.90 2411.56 2412.08 3554.30 3640.53 3640.76 4981.68 5149.79 5149.93 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074850 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154623 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.003 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.042 3.088 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.379068D-21 -21.421283 -49.324327 Total V=0 0.641324D+11 10.807078 24.884216 Vib (Bot) 0.962886D-32 -32.016425 -73.720544 Vib (Bot) 1 0.726014D+00 -0.139055 -0.320186 Vib (V=0) 0.162905D+01 0.211935 0.487999 Vib (V=0) 1 0.138153D+01 0.140361 0.323192 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042537 -0.000105304 -0.000007780 2 1 0.000058069 0.000047344 0.000086423 3 1 0.000052873 0.000047247 -0.000090376 4 1 -0.000029940 0.000113582 0.000008073 5 1 -0.000039547 -0.000055755 0.000100507 6 1 -0.000043167 -0.000051530 -0.000097746 7 7 -0.000053115 0.000007852 0.000012936 8 5 0.000012292 -0.000003435 -0.000012037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113582 RMS 0.000059618 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 0.01760 0.01763 0.04247 0.05835 Eigenvalues --- 0.05835 0.08908 0.08909 0.12359 0.14021 Eigenvalues --- 0.14028 0.19810 0.30428 0.50808 0.50813 Eigenvalues --- 0.61172 0.94695 0.94698 Angle between quadratic step and forces= 46.94 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000010 0.000005 -0.000002 0.000004 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00004 0.00000 0.00037 0.00037 -2.07228 Y1 1.79667 -0.00011 0.00000 -0.00017 -0.00015 1.79652 Z1 -0.00239 -0.00001 0.00000 0.00015 0.00017 -0.00222 X2 -2.07264 0.00006 0.00000 0.00074 0.00072 -2.07192 Y2 -0.90041 0.00005 0.00000 0.00027 0.00029 -0.90012 Z2 -1.55477 0.00009 0.00000 0.00005 0.00006 -1.55471 X3 -2.07264 0.00005 0.00000 0.00056 0.00056 -2.07208 Y3 -0.89627 0.00005 0.00000 -0.00012 -0.00010 -0.89637 Z3 1.55716 -0.00009 0.00000 -0.00026 -0.00024 1.55691 X4 2.34656 -0.00003 0.00000 -0.00048 -0.00050 2.34606 Y4 -2.21284 0.00011 0.00000 0.00046 0.00046 -2.21238 Z4 0.00296 0.00001 0.00000 0.00019 0.00019 0.00315 X5 2.34657 -0.00004 0.00000 -0.00051 -0.00052 2.34605 Y5 1.10386 -0.00006 0.00000 -0.00039 -0.00039 1.10347 Z5 -1.91785 0.00010 0.00000 0.00035 0.00034 -1.91751 X6 2.34657 -0.00004 0.00000 -0.00046 -0.00046 2.34611 Y6 1.10897 -0.00005 0.00000 -0.00017 -0.00017 1.10881 Z6 1.91490 -0.00010 0.00000 -0.00054 -0.00054 1.91435 X7 -1.38189 -0.00005 0.00000 0.00028 0.00027 -1.38162 Y7 0.00000 0.00001 0.00000 0.00007 0.00008 0.00009 Z7 0.00000 0.00001 0.00000 0.00005 0.00006 0.00006 X8 1.77030 0.00001 0.00000 -0.00043 -0.00044 1.76985 Y8 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Z8 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.734231D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|B1H6N1|EJV16|22- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 Frequency||0,1|H,-1.096802,0.950757,-0.001263|H,-1.096793,-0.47 6475,-0.822749|H,-1.096795,-0.474286,0.824012|H,1.241745,-1.170986,0.0 01564|H,1.241752,0.584137,-1.014883|H,1.241753,0.586844,1.013319|N,-0. 731267,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09RevD.01|St ate=1-A|HF=-83.2246898|RMSD=3.933e-009|RMSF=5.962e-005|ZeroPoint=0.070 0667|Thermal=0.0739057|Dipole=-2.1894875,-0.0000012,0.0000066|DipoleDe riv=0.1660264,0.0606115,-0.00007,0.0372133,0.1719093,0.0000383,-0.0000 599,0.0000587,0.2038106,0.1660585,-0.0303555,-0.0523968,-0.0186539,0.1 95797,-0.0138311,-0.0322282,-0.0138382,0.1799292,0.1660288,-0.0302073, 0.0525001,-0.0185818,0.1958616,0.0137983,0.0322754,0.013783,0.1798536, -0.1964578,-0.0138189,0.0000856,0.0880204,-0.405137,0.000384,-0.000098 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 14:53:55 2018.