Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ag7017\year2complab\AGS_BH3NH3_OPT_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- bh3nh3_ags_opt_ir ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 N 0.73127 0. 0. B -0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466463 -0.828462 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646760 7 N 2.294344 2.294338 2.294339 1.018607 1.018604 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.047599 1.205525 1.207313 2 1 0 -1.035535 -0.508499 1.257871 3 1 0 0.991062 -0.589153 1.258507 4 1 0 -0.038718 -0.981373 -1.068786 5 1 0 -0.804750 0.475780 -1.110370 6 1 0 0.840707 0.410299 -1.109854 7 7 0 -0.000614 -0.021175 -0.730958 8 5 0 0.000787 0.027129 0.936406 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686093 17.4993007 17.4992913 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 40.4349857248 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) = -83.2246907211 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.01D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.30D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.33D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.00137 0.02014 2 2S 0.00008 0.00507 0.00792 -0.00131 0.01930 3 3PX 0.00000 -0.00001 -0.00005 0.00091 0.00004 4 3PY -0.00001 -0.00030 -0.00136 0.00000 -0.00046 5 3PZ 0.00002 -0.00009 -0.00079 0.00004 -0.00058 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01676 -0.01125 7 2S 0.00008 0.00507 0.00792 -0.01606 -0.01079 8 3PX 0.00001 0.00026 0.00119 -0.00009 -0.00057 9 3PY 0.00001 0.00013 0.00060 -0.00061 0.00056 10 3PZ 0.00002 -0.00010 -0.00085 0.00051 0.00032 11 3 H 1S 0.00004 -0.00063 0.00783 0.01812 -0.00889 12 2S 0.00008 0.00507 0.00792 0.01737 -0.00852 13 3PX -0.00001 -0.00025 -0.00113 -0.00012 0.00060 14 3PY 0.00001 0.00016 0.00069 0.00054 0.00059 15 3PZ 0.00002 -0.00010 -0.00085 -0.00055 0.00024 16 4 H 1S 0.00022 0.00012 0.13830 0.01854 -0.27340 17 2S -0.00040 0.00134 0.01201 0.01046 -0.15423 18 3PX 0.00000 0.00001 0.00074 0.01216 0.00045 19 3PY -0.00008 0.00014 0.01859 0.00016 -0.00954 20 3PZ -0.00003 0.00022 0.00474 0.00043 -0.00625 21 5 H 1S 0.00022 0.00012 0.13830 -0.24604 0.12064 22 2S -0.00040 0.00134 0.01201 -0.13880 0.06806 23 3PX -0.00007 0.00011 0.01561 -0.00424 0.00932 24 3PY 0.00004 -0.00006 -0.00970 0.00884 0.00712 25 3PZ -0.00003 0.00023 0.00555 -0.00613 0.00267 26 6 H 1S 0.00022 0.00012 0.13830 0.22750 0.15276 27 2S -0.00040 0.00134 0.01201 0.12834 0.08618 28 3PX 0.00007 -0.00012 -0.01634 -0.00371 -0.00931 29 3PY 0.00004 -0.00005 -0.00843 -0.00946 0.00662 30 3PZ -0.00003 0.00023 0.00554 0.00571 0.00346 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00005 0.49197 0.05309 34 2PY -0.00002 -0.00001 -0.00185 -0.05308 0.49177 35 2PZ -0.00085 -0.00036 -0.06392 0.00113 -0.01430 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.25164 0.02715 38 3PY 0.00001 0.00005 -0.00060 -0.02715 0.25154 39 3PZ 0.00033 0.00170 -0.02085 0.00058 -0.00732 40 4XX -0.00828 -0.00020 -0.00880 0.00012 0.01242 41 4YY -0.00828 -0.00020 -0.00880 -0.00004 -0.01339 42 4ZZ -0.00847 -0.00058 -0.00782 -0.00008 0.00096 43 4XY 0.00000 0.00000 0.00000 0.01378 -0.00025 44 4XZ 0.00000 0.00000 0.00000 -0.01975 -0.00209 45 4YZ -0.00001 -0.00001 0.00003 0.00208 -0.01889 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00003 0.04714 0.00509 49 2PY -0.00001 -0.00004 -0.00120 -0.00509 0.04712 50 2PZ -0.00021 -0.00146 -0.04150 0.00011 -0.00137 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00001 -0.00180 -0.00019 53 3PY 0.00001 0.00004 0.00027 0.00019 -0.00180 54 3PZ 0.00024 0.00134 0.00934 0.00000 0.00005 55 4XX 0.00000 -0.00921 -0.00343 -0.00002 -0.00079 56 4YY 0.00000 -0.00921 -0.00341 0.00005 0.00042 57 4ZZ 0.00046 -0.00924 0.01342 -0.00003 0.00037 58 4XY 0.00000 0.00000 0.00000 -0.00112 -0.00002 59 4XZ 0.00000 0.00000 0.00002 -0.00723 -0.00078 60 4YZ 0.00002 0.00000 0.00056 0.00078 -0.00727 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.25436 0.09599 0.01760 2 2S 0.07595 -0.14668 0.29762 0.11232 -0.10496 3 3PX -0.00029 0.00024 -0.00212 0.00499 -0.00006 4 3PY -0.00739 0.00596 -0.00528 -0.00222 -0.00153 5 3PZ -0.00274 -0.00083 -0.00448 -0.00169 0.00464 6 2 H 1S 0.10019 -0.13724 -0.04405 -0.26828 0.01760 7 2S 0.07595 -0.14668 -0.05154 -0.31391 -0.10497 8 3PX 0.00647 -0.00530 -0.00329 -0.00447 0.00148 9 3PY 0.00332 -0.00280 0.00434 -0.00320 0.00091 10 3PZ -0.00306 -0.00057 0.00068 0.00498 0.00457 11 3 H 1S 0.10019 -0.13725 -0.21031 0.17228 0.01760 12 2S 0.07595 -0.14668 -0.24608 0.20159 -0.10497 13 3PX -0.00619 0.00506 0.00549 -0.00075 -0.00141 14 3PY 0.00382 -0.00322 0.00071 0.00534 0.00102 15 3PZ -0.00306 -0.00056 0.00381 -0.00329 0.00457 16 4 H 1S -0.06602 -0.04112 0.06199 0.02339 -0.06483 17 2S -0.03296 -0.06123 0.06523 0.02462 -0.84306 18 3PX -0.00024 -0.00011 0.00065 -0.00159 0.00048 19 3PY -0.00588 -0.00264 0.00094 0.00043 0.01196 20 3PZ 0.00837 0.01003 -0.00214 -0.00081 0.00207 21 5 H 1S -0.06601 -0.04112 -0.05125 0.04198 -0.06482 22 2S -0.03295 -0.06123 -0.05394 0.04418 -0.84306 23 3PX -0.00517 -0.00247 -0.00130 -0.00012 0.01007 24 3PY 0.00351 0.00186 -0.00042 -0.00154 -0.00629 25 3PZ 0.00810 0.00990 0.00176 -0.00139 0.00259 26 6 H 1S -0.06601 -0.04112 -0.01073 -0.06538 -0.06482 27 2S -0.03295 -0.06123 -0.01130 -0.06880 -0.84307 28 3PX 0.00543 0.00261 0.00095 0.00083 -0.01054 29 3PY 0.00308 0.00165 -0.00141 0.00082 -0.00547 30 3PZ 0.00810 0.00990 0.00041 0.00221 0.00258 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19938 33 2PX 0.00033 0.00032 0.02269 -0.06821 -0.00013 34 2PY 0.01134 0.01101 -0.06818 -0.02268 -0.00465 35 2PZ 0.39098 0.37990 0.00195 0.00071 -0.16045 36 3S 0.05279 0.22895 0.00000 0.00000 1.77328 37 3PX 0.00021 0.00021 0.00736 -0.02213 -0.00025 38 3PY 0.00715 0.00742 -0.02212 -0.00735 -0.00873 39 3PZ 0.24641 0.25592 0.00063 0.00023 -0.30121 40 4XX -0.00144 0.00033 -0.00502 -0.00234 -0.04114 41 4YY -0.00143 0.00033 0.00576 0.00261 -0.04113 42 4ZZ 0.00291 -0.01053 -0.00074 -0.00027 -0.02854 43 4XY 0.00000 0.00000 0.00259 -0.00534 0.00000 44 4XZ 0.00000 -0.00001 -0.00508 0.01522 0.00001 45 4YZ 0.00014 -0.00036 0.01486 0.00492 0.00042 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 -0.00006 -0.00020 -0.11815 0.35522 0.00010 49 2PY -0.00214 -0.00680 0.35507 0.11809 0.00342 50 2PZ -0.07404 -0.23484 -0.01018 -0.00372 0.11806 51 3S 0.15365 -0.13997 0.00000 0.00000 0.21157 52 3PX -0.00001 -0.00004 -0.04964 0.14923 0.00019 53 3PY -0.00037 -0.00145 0.14918 0.04961 0.00647 54 3PZ -0.01271 -0.04994 -0.00428 -0.00156 0.22357 55 4XX -0.00312 -0.01772 -0.01899 -0.00894 -0.00123 56 4YY -0.00311 -0.01768 0.01926 0.00904 -0.00123 57 4ZZ 0.01027 0.03159 -0.00026 -0.00010 -0.00569 58 4XY 0.00000 0.00000 0.01028 -0.02175 0.00000 59 4XZ 0.00001 0.00005 -0.00216 0.00630 0.00000 60 4YZ 0.00045 0.00165 0.00501 0.00160 -0.00015 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S 0.00551 0.00479 -0.04527 -0.10327 -0.01382 2 2S -0.02056 -0.01786 -0.31437 -1.87765 -0.25135 3 3PX 0.00143 -0.00161 -0.00014 -0.00229 0.01708 4 3PY 0.00033 0.00040 -0.00352 0.00005 -0.00069 5 3PZ 0.00269 0.00234 0.01332 -0.00017 -0.00002 6 2 H 1S -0.00690 0.00238 -0.04528 0.03966 0.09634 7 2S 0.02575 -0.00888 -0.31444 0.72120 1.75181 8 3PX 0.00002 -0.00106 0.00347 -0.00743 0.00302 9 3PY 0.00070 0.00177 0.00220 0.01411 -0.00582 10 3PZ -0.00341 0.00112 0.01316 -0.00034 0.00032 11 3 H 1S 0.00139 -0.00716 -0.04528 0.06360 -0.08252 12 2S -0.00519 0.02674 -0.31446 1.15657 -1.50043 13 3PX 0.00120 -0.00013 -0.00329 0.00731 0.00559 14 3PY 0.00176 0.00046 0.00247 0.01153 0.00891 15 3PZ 0.00063 -0.00353 0.01315 -0.00023 -0.00040 16 4 H 1S -0.10476 -0.09101 0.04232 0.05393 0.00722 17 2S -1.18660 -1.03083 0.43320 0.10239 0.01371 18 3PX -0.00521 0.00628 -0.00008 0.00013 -0.00142 19 3PY 0.00383 0.00289 -0.00193 -0.00152 -0.00015 20 3PZ 0.00421 0.00366 0.00405 -0.01828 -0.00245 21 5 H 1S -0.02643 0.13622 0.04232 -0.03321 0.04309 22 2S -0.29943 1.54305 0.43321 -0.06305 0.08181 23 3PX -0.00353 -0.00468 -0.00173 -0.00008 -0.00114 24 3PY -0.00721 0.00095 0.00121 -0.00095 -0.00074 25 3PZ 0.00130 -0.00564 0.00396 0.01131 -0.01462 26 6 H 1S 0.13119 -0.04522 0.04232 -0.02071 -0.05031 27 2S 1.48604 -0.51221 0.43321 -0.03931 -0.09552 28 3PX 0.00511 0.00226 0.00182 0.00029 -0.00105 29 3PY -0.00048 -0.00748 0.00107 -0.00114 0.00055 30 3PZ -0.00540 0.00208 0.00396 0.00707 0.01708 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04945 0.00000 0.00000 33 2PX -0.28420 0.30201 0.00028 0.00053 -0.00563 34 2PY -0.30187 -0.28409 0.00967 -0.00563 -0.00053 35 2PZ 0.00899 0.00798 0.33370 0.00017 0.00002 36 3S -0.00001 -0.00001 0.17942 0.00004 0.00001 37 3PX -0.68447 0.72735 0.00067 0.01805 -0.19292 38 3PY -0.72703 -0.68420 0.02323 -0.19284 -0.01804 39 3PZ 0.02165 0.01921 0.80178 0.00561 0.00069 40 4XX 0.01010 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0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00370 5 3PZ 0.00083 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00308 9 3PY 0.00160 10 3PZ 0.00093 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00291 14 3PY 0.00177 15 3PZ 0.00094 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00418 19 3PY 0.01337 20 3PZ 0.00642 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01065 24 3PY 0.00667 25 3PZ 0.00665 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01127 29 3PY 0.00606 30 3PZ 0.00665 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80887 35 2PZ 0.92293 36 3S 0.84750 37 3PX 0.43256 38 3PY 0.43269 39 3PZ 0.57275 40 4XX -0.01099 41 4YY -0.01064 42 4ZZ -0.01308 43 4XY 0.00426 44 4XZ 0.00845 45 4YZ 0.00776 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60208 50 2PZ 0.31554 51 3S 0.33513 52 3PX 0.25532 53 3PY 0.25515 54 3PZ 0.04290 55 4XX 0.01262 56 4YY 0.01280 57 4ZZ 0.00901 58 4XY 0.00937 59 4XZ 0.00302 60 4YZ 0.00265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766722 -0.020038 -0.020036 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766727 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020036 -0.020039 0.766718 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418972 7 N -0.027544 -0.027546 -0.027546 0.338484 0.338483 0.338483 8 B 0.417339 0.417340 0.417343 -0.017536 -0.017535 -0.017535 7 8 1 H -0.027544 0.417339 2 H -0.027546 0.417340 3 H -0.027546 0.417343 4 H 0.338484 -0.017536 5 H 0.338483 -0.017535 6 H 0.338483 -0.017535 7 N 6.475925 0.182856 8 B 0.182856 3.582067 Mulliken charges: 1 1 H -0.116964 2 H -0.116966 3 H -0.116961 4 H 0.302276 5 H 0.302275 6 H 0.302273 7 N -0.591595 8 B 0.035662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315228 8 B -0.315228 APT charges: 1 1 H -0.235408 2 H -0.235406 3 H -0.235395 4 H 0.180583 5 H 0.180589 6 H 0.180587 7 N -0.363318 8 B 0.527768 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178442 8 B -0.178442 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0047 Y= -0.1612 Z= -5.5628 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5755 ZZ= -16.1078 XY= 0.0000 XZ= -0.0004 YZ= -0.0154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1773 ZZ= -0.3550 XY= 0.0000 XZ= -0.0004 YZ= -0.0154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1691 YYY= -2.2828 ZZZ= -18.3909 XYY= -0.1962 XXY= 1.3450 XXZ= -8.1512 XZZ= -0.0019 YZZ= -0.0645 YYZ= -8.0545 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2966 YYYY= -34.2670 ZZZZ= -106.6621 XXXY= -0.0056 XXXZ= -0.1236 YYYX= 0.0079 YYYZ= -0.2745 ZZZX= -0.0301 ZZZY= -1.0446 XXYY= -11.4872 XXZZ= -23.4680 YYZZ= -23.5684 XXYZ= -1.1274 YYXZ= 0.0830 ZZXY= -0.0044 N-N= 4.043498572476D+01 E-N=-2.729565374845D+02 KE= 8.236638377324D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547840 1.347935 6 O -0.503768 1.216545 7 O -0.346818 1.213963 8 O -0.266990 0.723205 9 O -0.266989 0.723205 10 V 0.028116 1.063504 11 V 0.105801 1.056160 12 V 0.105802 1.056160 13 V 0.185680 1.078856 14 V 0.220634 0.666554 15 V 0.220635 0.666554 16 V 0.249557 1.207392 17 V 0.455004 1.389706 18 V 0.455006 1.389703 19 V 0.478558 1.641492 20 V 0.652937 1.724208 21 V 0.652939 1.724197 22 V 0.668620 2.060986 23 V 0.788718 2.228212 24 V 0.801330 2.818004 25 V 0.801332 2.818015 26 V 0.887374 2.302768 27 V 0.956545 2.076313 28 V 0.956547 2.076315 29 V 0.999421 2.325137 30 V 1.184978 2.115827 31 V 1.184981 2.115830 32 V 1.441474 2.589146 33 V 1.549008 2.505683 34 V 1.549010 2.505685 35 V 1.660682 2.851515 36 V 1.760702 2.729963 37 V 1.760704 2.729965 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180921 3.442024 42 V 2.270283 3.109385 43 V 2.270284 3.109380 44 V 2.294350 3.614711 45 V 2.443093 3.301691 46 V 2.443095 3.301692 47 V 2.447990 3.174358 48 V 2.691518 3.490051 49 V 2.691519 3.490048 50 V 2.724470 3.721898 51 V 2.906414 3.974053 52 V 2.906417 3.974057 53 V 3.040190 4.391620 54 V 3.163382 5.630172 55 V 3.218765 4.592790 56 V 3.218767 4.592793 57 V 3.401668 5.212711 58 V 3.401673 5.212727 59 V 3.637073 7.738855 60 V 4.113343 9.217329 Total kinetic energy from orbitals= 8.236638377324D+01 Exact polarizability: 24.111 0.000 24.109 -0.001 -0.033 22.955 Approx polarizability: 31.244 0.000 31.240 -0.004 -0.142 26.347 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: bh3nh3_ags_opt_ir Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00002 2.33252 4 H 1 py Ryd( 2p) 0.00029 2.91183 5 H 1 pz Ryd( 2p) 0.00007 2.32720 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00023 2.77970 9 H 2 py Ryd( 2p) 0.00007 2.45089 10 H 2 pz Ryd( 2p) 0.00008 2.34096 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00021 2.74081 14 H 3 py Ryd( 2p) 0.00009 2.48960 15 H 3 pz Ryd( 2p) 0.00008 2.34115 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29891 19 H 4 py Ryd( 2p) 0.00057 2.92661 20 H 4 pz Ryd( 2p) 0.00030 2.36202 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00047 2.73909 24 H 5 py Ryd( 2p) 0.00032 2.46657 25 H 5 pz Ryd( 2p) 0.00031 2.38189 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00049 2.78085 29 H 6 py Ryd( 2p) 0.00029 2.42507 30 H 6 pz Ryd( 2p) 0.00031 2.38163 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 1.39022 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44445 -0.27998 38 N 7 py Ryd( 3p) 0.00047 0.76250 39 N 7 pz Val( 2p) 1.62695 -0.30116 40 N 7 pz Ryd( 3p) 0.00337 0.79993 41 N 7 dxy Ryd( 3d) 0.00026 2.37090 42 N 7 dxz Ryd( 3d) 0.00115 2.17904 43 N 7 dyz Ryd( 3d) 0.00108 2.14672 44 N 7 dx2y2 Ryd( 3d) 0.00032 2.40337 45 N 7 dz2 Ryd( 3d) 0.00004 2.30035 46 B 8 S Cor( 1S) 1.99948 -6.58902 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80500 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.95346 0.11549 53 B 8 py Ryd( 3p) 0.00097 0.44955 54 B 8 pz Val( 2p) 0.40572 0.09577 55 B 8 pz Ryd( 3p) 0.00133 0.48328 56 B 8 dxy Ryd( 3d) 0.00092 1.97483 57 B 8 dxz Ryd( 3d) 0.00009 1.71296 58 B 8 dyz Ryd( 3d) 0.00007 1.69491 59 B 8 dx2y2 Ryd( 3d) 0.00094 1.99336 60 B 8 dz2 Ryd( 3d) 0.00143 1.93817 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0007 -0.0164 -0.0075 ( 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 0.0326 -0.0003 0.8216 -0.0065 0.2023 0.0157 0.0020 0.0001 0.0025 -0.0254 -0.0159 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0143 0.0073 -0.0082 ( 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 -0.7222 0.0062 -0.3729 0.0037 0.2375 0.0154 0.0208 -0.0042 -0.0022 0.0144 -0.0156 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0137 0.0084 -0.0082 ( 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 0.6901 -0.0059 -0.4291 0.0042 0.2380 0.0154 -0.0228 0.0040 -0.0026 0.0110 -0.0156 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0012 -0.0313 -0.0039 ( 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 0.0327 0.0006 0.8250 0.0147 0.3197 0.0041 -0.0009 -0.0008 -0.0194 0.0119 0.0030 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0264 0.0165 -0.0053 ( 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 0.6902 0.0123 -0.4257 -0.0077 0.3554 0.0048 0.0098 -0.0171 0.0105 -0.0052 0.0015 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0276 -0.0144 0.0053 ( 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 0.7221 0.0129 0.3695 0.0067 -0.3549 -0.0047 0.0088 -0.0178 -0.0091 0.0067 -0.0016 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 0.0007 0.0000 0.0233 -0.0013 0.8026 -0.0434 0.0000 0.0000 -0.0001 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0008 0.0000 -0.0266 -0.0008 -0.9171 -0.0261 0.0000 0.0001 0.0025 0.0000 0.0506 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0013 0.0303 -0.1394 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) H 1 s( 0.12%)p99.99( 99.88%) 13. (0.00001) RY*( 4) H 1 s( 1.95%)p50.30( 98.05%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0305 -0.0200 -0.1379 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.91%)p51.36( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0289 -0.0224 -0.1379 19. (0.00001) RY*( 2) H 3 s( 0.10%)p99.99( 99.90%) 20. (0.00001) RY*( 3) H 3 s( 0.06%)p99.99( 99.94%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.36( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0014 0.0329 -0.2952 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9992 -0.0398 0.0002 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0046 -0.1109 0.9484 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0348 -0.0307 -0.2934 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.5341 0.8451 -0.0251 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1162 0.1015 0.9423 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0370 -0.0278 -0.2934 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4652 0.8848 -0.0254 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1233 0.0919 0.9424 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0000 -0.0005 -0.0010 -0.0177 -0.0350 -0.6130 0.0000 -0.0002 -0.0076 0.0001 -0.1533 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 -0.0001 -0.0003 0.0000 0.0000 -0.1908 0.9794 -0.0062 -0.0240 -0.0011 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0003 0.0257 0.0559 -0.0007 -0.0015 0.0259 0.0050 0.9654 -0.2471 -0.0486 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.58%)d52.74( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0019 0.0000 -0.0008 0.1189 -0.2472 0.0008 0.0146 0.0003 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 0.0018 0.0133 0.9610 -0.0004 -0.0278 -0.0151 -0.0001 -0.2396 0.1330 0.0121 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 -0.0008 0.0014 -0.0279 0.0470 -0.9656 0.0000 0.0003 0.0108 -0.0002 0.2146 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.62%)d60.62( 98.38%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.02%)d15.60( 93.98%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.86%)d16.07( 94.14%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.78%)d55.09( 98.22%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.81( 5.07%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0007 0.0164 0.0075 ( 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 -0.0326 0.0003 -0.8216 0.0065 -0.2023 -0.0157 -0.0020 -0.0001 -0.0025 0.0254 0.0159 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0143 -0.0073 0.0082 ( 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 0.7222 -0.0062 0.3729 -0.0037 -0.2375 -0.0154 -0.0208 0.0042 0.0022 -0.0144 0.0156 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0137 -0.0084 0.0082 ( 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 -0.6901 0.0059 0.4291 -0.0042 -0.2380 -0.0154 0.0228 -0.0040 0.0026 -0.0110 0.0156 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0012 -0.0313 -0.0039 ( 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 0.0327 0.0006 0.8250 0.0147 0.3197 0.0041 -0.0009 -0.0008 -0.0194 0.0119 0.0030 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0264 0.0165 -0.0053 ( 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 0.6902 0.0123 -0.4257 -0.0077 0.3554 0.0048 0.0098 -0.0171 0.0105 -0.0052 0.0015 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0276 -0.0144 0.0053 ( 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 0.7221 0.0129 0.3695 0.0067 -0.3549 -0.0047 0.0088 -0.0178 -0.0091 0.0067 -0.0016 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 -0.0007 0.0000 -0.0233 0.0013 -0.8026 0.0434 0.0000 0.0000 0.0001 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0008 0.0000 0.0266 0.0008 0.9171 0.0261 0.0000 -0.0001 -0.0025 0.0000 -0.0506 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 102.9 267.7 -- -- -- 75.0 87.7 2.0 2. BD ( 1) H 2 - B 8 105.4 27.3 -- -- -- 72.6 207.3 2.0 3. BD ( 1) H 3 - B 8 105.4 148.1 -- -- -- 72.5 328.2 2.0 4. BD ( 1) H 4 - N 7 70.6 87.7 -- -- -- 111.1 267.7 1.7 5. BD ( 1) H 5 - N 7 68.1 328.3 -- -- -- 113.6 148.3 1.7 6. BD ( 1) H 6 - N 7 68.2 207.2 -- -- -- 113.5 27.1 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67477 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59797 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33252 12. RY*( 3) H 1 0.00000 2.91381 13. RY*( 4) H 1 0.00001 2.29277 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.78171 16. RY*( 3) H 2 0.00001 2.45140 17. RY*( 4) H 2 0.00001 2.30599 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.74266 20. RY*( 3) H 3 0.00001 2.49028 21. RY*( 4) H 3 0.00001 2.30616 22. RY*( 1) H 4 0.00119 0.71998 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71997 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15139 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28893 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95481 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25283 40. RY*( 7) N 7 0.00000 0.76439 41. RY*( 8) N 7 0.00000 0.76626 42. RY*( 9) N 7 0.00000 2.25101 43. RY*( 10) N 7 0.00000 2.29886 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54824 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.94523 50. RY*( 7) B 8 0.00000 1.63761 51. RY*( 8) B 8 0.00000 1.63211 52. RY*( 9) B 8 0.00000 1.95110 53. RY*( 10) B 8 0.00000 1.83531 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48687 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41799 58. BD*( 1) H 5 - N 7 0.00812 0.41800 59. BD*( 1) H 6 - N 7 0.00812 0.41800 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03581 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0009 0.0010 0.0012 18.0575 28.4116 40.0963 Low frequencies --- 266.4888 632.3850 639.5950 Diagonal vibrational polarizability: 2.5463018 2.5473841 5.0162242 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 -- 266.4841 632.3848 639.5948 Red. masses -- 1.0078 4.9940 1.0452 Frc consts -- 0.0422 1.1767 0.2519 IR Inten -- 0.0000 13.9770 3.5412 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.01 0.00 0.00 -0.04 -0.29 0.14 0.03 -0.19 2 1 0.17 -0.32 0.01 0.03 0.01 -0.29 0.10 0.05 0.46 3 1 0.19 0.31 -0.01 -0.03 0.01 -0.29 0.12 0.07 -0.26 4 1 -0.45 0.02 0.00 0.00 0.01 0.36 0.20 0.06 -0.25 5 1 0.24 0.38 -0.01 0.00 0.01 0.36 0.18 0.08 -0.34 6 1 0.21 -0.40 0.01 0.00 0.01 0.36 0.16 0.08 0.58 7 7 0.00 0.00 0.00 0.00 0.01 0.36 -0.04 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 -0.48 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 640.7986 1069.2005 1069.8224 Red. masses -- 1.0452 1.3345 1.3350 Frc consts -- 0.2529 0.8988 0.9002 IR Inten -- 3.5414 40.5182 40.5826 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.09 0.42 0.16 0.00 -0.16 0.04 -0.02 0.61 2 1 0.06 -0.14 -0.04 0.05 0.00 0.61 0.07 -0.15 -0.16 3 1 0.03 -0.13 -0.37 0.09 0.07 -0.44 -0.04 -0.13 -0.44 4 1 0.09 -0.15 0.54 -0.12 -0.01 0.12 -0.03 0.06 -0.43 5 1 0.06 -0.19 -0.48 -0.09 -0.04 0.32 0.01 0.11 0.32 6 1 0.08 -0.20 -0.05 -0.07 -0.01 -0.43 -0.04 0.12 0.11 7 7 -0.02 0.04 0.00 0.10 0.02 0.00 0.02 -0.10 0.00 8 5 -0.01 0.03 0.00 -0.13 -0.03 0.00 -0.03 0.13 0.00 7 8 9 A A A Frequencies -- 1196.8970 1203.5584 1203.9316 Red. masses -- 1.1452 1.0607 1.0611 Frc consts -- 0.9666 0.9053 0.9061 IR Inten -- 108.7365 3.4712 3.6919 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.15 0.54 0.56 0.06 -0.20 0.50 -0.12 0.23 2 1 0.17 0.09 0.55 0.30 -0.66 -0.07 -0.21 0.14 -0.25 3 1 -0.16 0.08 0.54 -0.20 -0.06 0.27 0.36 0.64 0.07 4 1 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.02 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 10 11 12 A A A Frequencies -- 1330.1473 1676.3853 1676.5944 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7476 1.7481 IR Inten -- 113.6853 27.5263 27.5473 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 4 1 -0.01 -0.20 0.54 0.52 0.08 -0.21 0.54 -0.12 0.20 5 1 -0.18 0.13 0.53 -0.23 -0.09 0.28 0.35 0.63 0.06 6 1 0.19 0.11 0.53 0.31 -0.66 -0.05 -0.21 0.08 -0.28 7 7 0.00 0.00 -0.11 -0.04 0.05 0.00 -0.05 -0.04 0.00 8 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.4210 2530.3738 2530.4768 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6743 4.2162 4.2163 IR Inten -- 67.2621 231.3640 231.3083 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.56 0.13 -0.01 0.21 0.05 0.03 0.76 0.19 2 1 -0.49 -0.26 0.16 0.67 0.35 -0.22 0.18 0.08 -0.06 3 1 0.47 -0.29 0.16 0.46 -0.30 0.16 -0.48 0.28 -0.16 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 -0.02 0.00 0.02 -0.10 0.00 16 17 18 A A A Frequencies -- 3462.5238 3579.3344 3579.3986 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2434 8.2438 IR Inten -- 2.5096 27.9243 27.9218 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.02 0.55 0.16 0.02 0.71 0.24 -0.03 -0.30 -0.10 5 1 0.46 -0.29 0.19 -0.09 0.04 -0.04 0.64 -0.40 0.29 6 1 -0.49 -0.25 0.19 0.54 0.27 -0.23 0.40 0.22 -0.18 7 7 0.00 0.00 -0.04 -0.03 -0.07 0.00 -0.07 0.03 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56479 103.13219 103.13225 X 0.00084 0.00000 1.00000 Y 0.02896 0.99958 -0.00002 Z 0.99958 -0.02896 -0.00084 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46861 17.49930 17.49929 Zero-point vibrational energy 183975.7 (Joules/Mol) 43.97124 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.41 909.86 920.23 921.97 1538.34 (Kelvin) 1539.23 1722.07 1731.65 1732.19 1913.78 2411.94 2412.24 3554.38 3640.64 3640.79 4981.79 5149.86 5149.95 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073911 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.178113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.001 59.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.603 6.039 3.087 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.376685D-21 -21.424022 -49.330633 Total V=0 0.641328D+11 10.807080 24.884221 Vib (Bot) 0.956837D-32 -32.019162 -73.726846 Vib (Bot) 1 0.726520D+00 -0.138752 -0.319489 Vib (V=0) 0.162907D+01 0.211939 0.488008 Vib (V=0) 1 0.138195D+01 0.140492 0.323494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040048 0.000113660 -0.000001957 2 1 0.000045218 -0.000054590 -0.000101513 3 1 0.000043436 -0.000054861 0.000096493 4 1 -0.000058563 -0.000102873 -0.000000605 5 1 -0.000053455 0.000051280 -0.000086788 6 1 -0.000057832 0.000045180 0.000091407 7 7 0.000074211 0.000007786 -0.000005520 8 5 -0.000033063 -0.000005582 0.000008482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113660 RMS 0.000061790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00271 0.01761 0.01768 0.04248 0.05835 Eigenvalues --- 0.05836 0.08908 0.08909 0.12365 0.14024 Eigenvalues --- 0.14028 0.19822 0.30441 0.50809 0.50814 Eigenvalues --- 0.61187 0.94692 0.94700 Angle between quadratic step and forces= 56.05 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000006 0.000005 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00045 0.00046 -2.34612 Y1 -2.21271 0.00011 0.00000 0.00048 0.00047 -2.21224 Z1 -0.02388 0.00000 0.00000 -0.00048 -0.00047 -0.02435 X2 -2.34656 0.00005 0.00000 0.00058 0.00059 -2.34598 Y2 1.08567 -0.00005 0.00000 -0.00057 -0.00058 1.08510 Z2 1.92820 -0.00010 0.00000 -0.00023 -0.00022 1.92798 X3 -2.34657 0.00004 0.00000 0.00063 0.00063 -2.34594 Y3 1.12704 -0.00005 0.00000 0.00014 0.00013 1.12718 Z3 -1.90432 0.00010 0.00000 0.00064 0.00064 -1.90367 X4 2.07263 -0.00006 0.00000 -0.00070 -0.00070 2.07193 Y4 1.79658 -0.00010 0.00000 -0.00011 -0.00012 1.79646 Z4 0.01939 0.00000 0.00000 -0.00053 -0.00052 0.01886 X5 2.07266 -0.00005 0.00000 -0.00051 -0.00050 2.07216 Y5 -0.91507 0.00005 0.00000 0.00055 0.00055 -0.91452 Z5 1.54618 -0.00009 0.00000 0.00013 0.00013 1.54631 X6 2.07265 -0.00006 0.00000 -0.00062 -0.00061 2.07204 Y6 -0.88149 0.00005 0.00000 -0.00040 -0.00041 -0.88189 Z6 -1.56557 0.00009 0.00000 0.00040 0.00040 -1.56517 X7 1.38189 0.00007 0.00000 -0.00024 -0.00024 1.38166 Y7 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 Z7 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 X8 -1.77029 -0.00003 0.00000 0.00036 0.00037 -1.76992 Y8 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00005 Z8 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.783463D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-050|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AG701 7|14-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||bh3nh3_ags_opt_ir||0,1|H,-1.241757,-1.170915,-0.012639|H,-1.24174 8,0.574514,1.020362|H,-1.24175,0.596406,-1.007721|H,1.096789,0.950708, 0.010259|H,1.096802,-0.484234,0.818202|H,1.0968,-0.466463,-0.828462|N, 0.731265,-0.000001,0.|B,-0.936799,-0.000001,0.||Version=EM64W-G09RevD. 01|State=1-A|HF=-83.2246907|RMSD=6.812e-009|RMSF=6.179e-005|ZeroPoint= 0.0700726|Thermal=0.0739112|Dipole=2.1895006,0.0000025,-0.0000078|Dipo leDeriv=-0.1965126,0.0137979,0.0001689,-0.0880718,-0.4051078,-0.003246 6,-0.0009348,-0.0032682,-0.1046039,-0.1964476,-0.0068192,-0.0120964,0. 0431883,-0.1769457,-0.1284831,0.0766888,-0.1284769,-0.3328258,-0.19645 ,-0.0070839,0.0119104,0.0448202,-0.1825352,0.1317367,-0.0757469,0.1317 39,-0.3271994,0.1660463,-0.0605412,-0.0006462,-0.0372477,0.1719039,-0. 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 17:40:23 2019.