Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8760. 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 02-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\NH3BH3 new\wl4015_NH3BH3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- NH3BH3 frequencies and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 -0.95074 0.0054 H -1.09679 0.48005 0.82067 H -1.0968 0.4707 -0.82607 H 1.24175 1.17097 -0.00666 H 1.24175 -0.57971 1.01742 H 1.24175 -0.59125 -1.01076 B 0.9368 0. 0. N -0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 -0.950742 0.005402 2 1 0 -1.096793 0.480052 0.820668 3 1 0 -1.096795 0.470695 -0.826069 4 1 0 1.241745 1.170968 -0.006661 5 1 0 1.241752 -0.579714 1.017416 6 1 0 1.241753 -0.591250 -1.010756 7 5 0 0.936801 -0.000001 0.000000 8 7 0 -0.731267 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646764 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 3.157626 2.575004 2.028206 2.028205 7 B 2.244878 2.244872 2.244874 1.210043 1.210040 8 N 1.018604 1.018605 1.018605 2.294338 2.294342 6 7 8 6 H 0.000000 7 B 1.210041 0.000000 8 N 2.294343 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.082232 -0.843863 -1.178154 2 1 0 -0.764978 0.649121 -1.048977 3 1 0 0.874136 0.490573 -1.049823 4 1 0 0.102180 1.049142 1.342387 5 1 0 -1.075723 -0.594387 1.184346 6 1 0 0.943059 -0.789672 1.183307 7 5 0 -0.007666 -0.084225 0.932976 8 7 0 0.005984 0.065744 -0.728281 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684574 17.4992514 17.4992498 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 40.4349523231 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) = -83.2246881267 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 1.26D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.31D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 4.81D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 9.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 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 2.44798 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.14014 -0.23549 2 2S -0.00040 0.00134 0.01201 0.07905 -0.13285 3 3PX -0.00001 0.00001 0.00173 0.01084 0.00547 4 3PY -0.00008 0.00011 0.01783 0.00343 -0.00806 5 3PZ -0.00004 0.00024 0.00693 0.00376 -0.00633 6 2 H 1S 0.00022 0.00012 0.13830 -0.27400 -0.00362 7 2S -0.00040 0.00134 0.01201 -0.15457 -0.00204 8 3PX -0.00006 0.00011 0.01499 -0.00765 0.00697 9 3PY 0.00005 -0.00010 -0.01116 0.00587 0.00994 10 3PZ -0.00003 0.00022 0.00442 -0.00610 0.00087 11 3 H 1S 0.00022 0.00012 0.13830 0.13387 0.23910 12 2S -0.00040 0.00134 0.01201 0.07552 0.13489 13 3PX 0.00007 -0.00012 -0.01684 0.00022 -0.00994 14 3PY 0.00004 -0.00007 -0.00809 -0.01180 0.00151 15 3PZ -0.00003 0.00022 0.00443 0.00215 0.00579 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01032 0.01735 17 2S 0.00008 0.00507 0.00792 -0.00989 0.01662 18 3PX 0.00000 -0.00003 -0.00012 0.00080 0.00043 19 3PY -0.00002 -0.00029 -0.00125 0.00012 -0.00038 20 3PZ 0.00002 -0.00012 -0.00095 0.00032 -0.00054 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00986 -0.01761 22 2S 0.00008 0.00507 0.00792 -0.00945 -0.01688 23 3PX 0.00001 0.00027 0.00123 0.00013 -0.00054 24 3PY 0.00000 0.00013 0.00063 -0.00084 0.00020 25 3PZ 0.00002 -0.00008 -0.00077 0.00022 0.00053 26 6 H 1S 0.00004 -0.00063 0.00783 0.02018 0.00027 27 2S 0.00008 0.00507 0.00792 0.01934 0.00026 28 3PX -0.00001 -0.00024 -0.00109 -0.00036 0.00052 29 3PY 0.00001 0.00018 0.00085 0.00030 0.00074 30 3PZ 0.00002 -0.00008 -0.00077 -0.00057 0.00006 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00001 0.00034 0.03823 0.02804 34 2PY 0.00002 0.00013 0.00373 -0.02796 0.03806 35 2PZ -0.00021 -0.00145 -0.04135 -0.00221 0.00367 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 -0.00001 -0.00008 -0.00146 -0.00107 38 3PY -0.00002 -0.00012 -0.00084 0.00106 -0.00145 39 3PZ 0.00024 0.00133 0.00930 0.00008 -0.00014 40 4XX 0.00000 -0.00921 -0.00343 0.00035 -0.00068 41 4YY 0.00000 -0.00921 -0.00329 -0.00093 0.00165 42 4ZZ 0.00046 -0.00924 0.01330 0.00058 -0.00097 43 4XY 0.00000 0.00000 0.00001 -0.00036 0.00013 44 4XZ 0.00000 0.00000 -0.00016 -0.00594 -0.00433 45 4YZ -0.00005 0.00000 -0.00174 0.00422 -0.00571 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00052 0.39898 0.29267 49 2PY 0.00008 0.00003 0.00575 -0.29179 0.39716 50 2PZ -0.00085 -0.00036 -0.06368 -0.02307 0.03826 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 -0.00001 0.00017 0.20408 0.14970 53 3PY -0.00003 -0.00015 0.00187 -0.14925 0.20314 54 3PZ 0.00033 0.00170 -0.02077 -0.01180 0.01957 55 4XX -0.00828 -0.00020 -0.00880 -0.00398 0.01186 56 4YY -0.00828 -0.00020 -0.00879 0.00236 -0.00918 57 4ZZ -0.00847 -0.00058 -0.00782 0.00161 -0.00268 58 4XY 0.00000 0.00000 0.00000 0.01477 0.00598 59 4XZ 0.00000 0.00000 -0.00001 -0.01445 -0.01090 60 4YZ 0.00002 0.00004 -0.00010 0.01189 -0.01658 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 -0.01450 0.06465 -0.06482 2 2S -0.03295 -0.06123 -0.01526 0.06803 -0.84305 3 3PX -0.00065 -0.00036 -0.00170 -0.00025 0.00112 4 3PY -0.00681 -0.00381 -0.00012 0.00130 0.01158 5 3PZ 0.00761 0.00964 0.00047 -0.00210 0.00348 6 2 H 1S -0.06601 -0.04112 0.06323 -0.01977 -0.06482 7 2S -0.03295 -0.06123 0.06654 -0.02080 -0.84306 8 3PX -0.00505 -0.00247 0.00057 -0.00123 0.00967 9 3PY 0.00281 0.00081 -0.00083 -0.00120 -0.00711 10 3PZ 0.00844 0.01004 -0.00224 0.00056 0.00186 11 3 H 1S -0.06601 -0.04112 -0.04874 -0.04488 -0.06483 12 2S -0.03295 -0.06123 -0.05129 -0.04723 -0.84306 13 3PX 0.00551 0.00259 0.00024 0.00119 -0.01085 14 3PY 0.00179 0.00032 0.00124 -0.00098 -0.00513 15 3PZ 0.00843 0.01004 0.00178 0.00146 0.00187 16 4 H 1S 0.10019 -0.13724 -0.05948 0.26528 0.01760 17 2S 0.07595 -0.14667 -0.06960 0.31040 -0.10498 18 3PX -0.00068 0.00058 0.00537 0.00070 -0.00020 19 3PY -0.00699 0.00599 0.00060 -0.00508 -0.00207 20 3PZ -0.00360 -0.00011 0.00119 -0.00530 0.00443 21 5 H 1S 0.10019 -0.13724 -0.20000 -0.18416 0.01760 22 2S 0.07595 -0.14668 -0.23401 -0.21547 -0.10496 23 3PX 0.00668 -0.00544 -0.00224 -0.00512 0.00148 24 3PY 0.00328 -0.00241 -0.00535 0.00176 0.00027 25 3PZ -0.00262 -0.00092 0.00316 0.00348 0.00465 26 6 H 1S 0.10019 -0.13724 0.25948 -0.08112 0.01760 27 2S 0.07595 -0.14668 0.30361 -0.09492 -0.10497 28 3PX -0.00593 0.00488 -0.00336 0.00435 -0.00140 29 3PY 0.00450 -0.00341 0.00482 0.00310 0.00055 30 3PZ -0.00261 -0.00092 -0.00434 0.00180 0.00465 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16416 0.00000 0.00000 0.01916 33 2PX 0.00061 0.00192 0.35572 0.11657 -0.00097 34 2PY 0.00666 0.02112 -0.11637 0.35421 -0.01062 35 2PZ -0.07377 -0.23398 -0.00758 0.03293 0.11763 36 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 37 3PX 0.00010 0.00041 0.14946 0.04898 -0.00182 38 3PY 0.00114 0.00449 -0.04889 0.14882 -0.02010 39 3PZ -0.01267 -0.04976 -0.00318 0.01383 0.22278 40 4XX -0.00312 -0.01772 0.00052 -0.02101 -0.00123 41 4YY -0.00301 -0.01732 -0.00027 0.01994 -0.00127 42 4ZZ 0.01017 0.03123 -0.00024 0.00107 -0.00565 43 4XY 0.00001 0.00004 -0.02463 -0.00088 0.00000 44 4XZ -0.00013 -0.00046 0.00347 0.00159 0.00004 45 4YZ -0.00139 -0.00510 -0.00209 0.00774 0.00046 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19937 48 2PX -0.00320 -0.00311 -0.06831 -0.02238 0.00131 49 2PY -0.03517 -0.03417 0.02235 -0.06801 0.01443 50 2PZ 0.38955 0.37852 0.00146 -0.00633 -0.15986 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX -0.00201 -0.00209 -0.02216 -0.00726 0.00246 53 3PY -0.02217 -0.02302 0.00725 -0.02207 0.02710 54 3PZ 0.24550 0.25499 0.00047 -0.00205 -0.30009 55 4XX -0.00143 0.00033 -0.00006 -0.00561 -0.04114 56 4YY -0.00140 0.00025 0.00062 0.00316 -0.04104 57 4ZZ 0.00288 -0.01045 -0.00056 0.00245 -0.02863 58 4XY 0.00000 -0.00001 -0.00768 -0.00074 0.00001 59 4XZ -0.00004 0.00010 0.01444 0.00484 -0.00012 60 4YZ -0.00045 0.00112 -0.00495 0.01539 -0.00130 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 -0.00656 0.13861 0.04232 0.04391 0.03212 2 2S -0.07434 1.57008 0.43322 0.08338 0.06099 3 3PX -0.00810 -0.00078 -0.00023 0.00088 -0.00111 4 3PY 0.00098 -0.00403 -0.00239 0.00047 0.00051 5 3PZ 0.00029 -0.00610 0.00379 -0.01493 -0.01092 6 2 H 1S -0.11676 -0.07499 0.04232 -0.04977 0.02197 7 2S -1.32255 -0.84941 0.43322 -0.09453 0.04170 8 3PX 0.00057 0.00600 -0.00170 0.00027 -0.00102 9 3PY -0.00626 0.00384 0.00083 -0.00251 -0.00015 10 3PZ 0.00427 0.00350 0.00407 0.01675 -0.00751 11 3 H 1S 0.12332 -0.06362 0.04232 0.00586 -0.05409 12 2S 1.39690 -0.72066 0.43321 0.01114 -0.10272 13 3PX 0.00223 -0.00496 0.00183 0.00070 -0.00098 14 3PY 0.00555 0.00547 0.00049 -0.00106 -0.00220 15 3PZ -0.00458 0.00308 0.00407 -0.00209 0.01824 16 4 H 1S 0.00035 -0.00729 -0.04528 -0.08409 -0.06151 17 2S -0.00128 0.02724 -0.31448 -1.52907 -1.11843 18 3PX 0.00214 0.00009 -0.00048 -0.01014 0.01385 19 3PY -0.00020 -0.00010 -0.00506 0.00096 -0.00135 20 3PZ 0.00017 -0.00360 0.01281 -0.00014 -0.00011 21 5 H 1S -0.00648 0.00334 -0.04528 -0.01123 0.10358 22 2S 0.02422 -0.01251 -0.31440 -0.20411 1.88344 23 3PX 0.00077 0.00061 0.00345 -0.00710 -0.00081 24 3PY -0.00046 -0.00196 0.00042 0.01555 0.00165 25 3PZ -0.00323 0.00148 0.01334 0.00133 0.00031 26 6 H 1S 0.00614 0.00394 -0.04528 0.09532 -0.04207 27 2S -0.02294 -0.01473 -0.31446 1.73310 -0.76495 28 3PX 0.00093 -0.00089 -0.00329 0.00407 0.00915 29 3PY 0.00047 -0.00177 0.00107 0.00561 0.01280 30 3PZ 0.00308 0.00178 0.01334 0.00070 0.00116 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02363 0.00000 0.00000 33 2PX -0.03241 0.00158 -0.00295 -0.15450 0.26044 34 2PY 0.00160 0.03227 -0.03244 0.25950 0.15369 35 2PZ -0.00012 0.00293 0.35947 0.02215 0.01600 36 3S 0.00000 0.00000 -0.16972 0.00007 -0.00002 37 3PX 0.14030 -0.00685 -0.01112 -0.96606 1.62839 38 3PY -0.00694 -0.13974 -0.12249 1.62255 0.96098 39 3PZ 0.00053 -0.01267 1.35722 0.13852 0.10009 40 4XX 0.00089 -0.00401 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0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13239 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20201 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00516 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00614 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48855 52 3PX 0.00000 0.12922 53 3PY 0.00000 0.00000 0.13021 54 3PZ 0.00000 0.00000 0.00000 0.25250 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00520 0.00000 0.00000 0.00000 0.00001 57 4ZZ -0.00762 0.00000 0.00000 0.00000 0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00050 57 4ZZ 0.00011 0.00053 58 4XY 0.00000 0.00000 0.00063 59 4XZ 0.00000 0.00000 0.00000 0.00112 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00424 4 3PY 0.01263 5 3PZ 0.00710 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01014 9 3PY 0.00750 10 3PZ 0.00633 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01172 14 3PY 0.00592 15 3PZ 0.00634 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00110 19 3PY 0.00338 20 3PZ 0.00113 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00321 24 3PY 0.00160 25 3PZ 0.00080 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00276 29 3PY 0.00205 30 3PZ 0.00080 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60230 34 2PY 0.60000 35 2PZ 0.31763 36 3S 0.33515 37 3PX 0.25532 38 3PY 0.25361 39 3PZ 0.04446 40 4XX 0.01264 41 4YY 0.01171 42 4ZZ 0.00881 43 4XY 0.01014 44 4XZ 0.00221 45 4YZ 0.00396 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80970 50 2PZ 0.92210 51 3S 0.84749 52 3PX 0.43257 53 3PY 0.43370 54 3PZ 0.57172 55 4XX -0.01096 56 4YY -0.01189 57 4ZZ -0.01296 58 4XY 0.00559 59 4XZ 0.00706 60 4YZ 0.00891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418973 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021357 0.418970 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766715 -0.020039 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020039 0.766708 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020037 0.766710 7 B -0.017534 -0.017535 -0.017535 0.417343 0.417345 0.417343 8 N 0.338483 0.338485 0.338485 -0.027546 -0.027547 -0.027545 7 8 1 H -0.017534 0.338483 2 H -0.017535 0.338485 3 H -0.017535 0.338485 4 H 0.417343 -0.027546 5 H 0.417345 -0.027547 6 H 0.417343 -0.027545 7 B 3.582097 0.182849 8 N 0.182849 6.475916 Mulliken charges: 1 1 H 0.302271 2 H 0.302273 3 H 0.302273 4 H -0.116957 5 H -0.116953 6 H -0.116956 7 B 0.035629 8 N -0.591581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315236 8 N 0.315236 APT charges: 1 1 H 0.180578 2 H 0.180584 3 H 0.180593 4 H -0.235380 5 H -0.235377 6 H -0.235398 7 B 0.527732 8 N -0.363333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178422 8 N 0.178422 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0455 Y= 0.5003 Z= -5.5424 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5794 ZZ= -16.1039 XY= -0.0004 XZ= 0.0043 YZ= 0.0477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1734 ZZ= -0.3511 XY= -0.0004 XZ= 0.0043 YZ= 0.0477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6515 YYY= 0.6760 ZZZ= -18.3678 XYY= -0.3851 XXY= 2.2485 XXZ= -7.9343 XZZ= 0.0168 YZZ= 0.1871 YYZ= -8.1676 XYZ= -0.0239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2938 YYYY= -35.1497 ZZZZ= -106.1314 XXXY= 0.0118 XXXZ= 0.0753 YYYX= -0.0927 YYYZ= 3.9685 ZZZX= 0.2967 ZZZY= 3.2560 XXYY= -11.3996 XXZZ= -23.5639 YYZZ= -23.3856 XXYZ= 0.3430 YYXZ= 0.3168 ZZXY= 0.0188 N-N= 4.043495232308D+01 E-N=-2.729564772864D+02 KE= 8.236638542267D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674655 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347936 5 O -0.547839 1.347937 6 O -0.503766 1.216538 7 O -0.346818 1.213975 8 O -0.266991 0.723204 9 O -0.266990 0.723204 10 V 0.028115 1.063500 11 V 0.105803 1.056159 12 V 0.105803 1.056161 13 V 0.185674 1.078818 14 V 0.220632 0.666549 15 V 0.220634 0.666549 16 V 0.249556 1.207403 17 V 0.455001 1.389709 18 V 0.455002 1.389708 19 V 0.478551 1.641509 20 V 0.652939 1.724202 21 V 0.652942 1.724197 22 V 0.668618 2.060961 23 V 0.788714 2.228181 24 V 0.801332 2.818010 25 V 0.801333 2.818013 26 V 0.887372 2.302810 27 V 0.956544 2.076314 28 V 0.956546 2.076315 29 V 0.999415 2.325147 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441477 2.589155 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660680 2.851513 36 V 1.760699 2.729961 37 V 1.760701 2.729962 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180919 3.442019 41 V 2.180919 3.442020 42 V 2.270286 3.109387 43 V 2.270286 3.109383 44 V 2.294350 3.614707 45 V 2.443093 3.301694 46 V 2.443095 3.301693 47 V 2.447985 3.174355 48 V 2.691516 3.490046 49 V 2.691516 3.490048 50 V 2.724467 3.721893 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040188 4.391613 54 V 3.163384 5.630177 55 V 3.218764 4.592785 56 V 3.218766 4.592793 57 V 3.401668 5.212723 58 V 3.401668 5.212721 59 V 3.637070 7.738852 60 V 4.113346 9.217329 Total kinetic energy from orbitals= 8.236638542267D+01 Exact polarizability: 24.110 -0.001 24.101 0.010 0.104 22.963 Approx polarizability: 31.244 -0.004 31.204 0.040 0.439 26.382 ******************************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 frequencies and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.30324 4 H 1 py Ryd( 2p) 0.00055 2.86328 5 H 1 pz Ryd( 2p) 0.00032 2.42104 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) 0.00045 2.70351 9 H 2 py Ryd( 2p) 0.00034 2.52943 10 H 2 pz Ryd( 2p) 0.00030 2.35461 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00051 2.81204 14 H 3 py Ryd( 2p) 0.00029 2.42054 15 H 3 pz Ryd( 2p) 0.00030 2.35497 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 2.33662 19 H 4 py Ryd( 2p) 0.00026 2.86469 20 H 4 pz Ryd( 2p) 0.00011 2.37025 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) 0.00024 2.80780 24 H 5 py Ryd( 2p) 0.00007 2.44101 25 H 5 pz Ryd( 2p) 0.00007 2.32274 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00019 2.70855 29 H 6 py Ryd( 2p) 0.00012 2.54050 30 H 6 pz Ryd( 2p) 0.00007 2.32249 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80498 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.95389 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.94949 0.11534 38 B 7 py Ryd( 3p) 0.00098 0.44980 39 B 7 pz Val( 2p) 0.40973 0.09591 40 B 7 pz Ryd( 3p) 0.00132 0.48302 41 B 7 dxy Ryd( 3d) 0.00095 2.00907 42 B 7 dxz Ryd( 3d) 0.00006 1.67720 43 B 7 dyz Ryd( 3d) 0.00015 1.73938 44 B 7 dx2y2 Ryd( 3d) 0.00089 1.95515 45 B 7 dz2 Ryd( 3d) 0.00140 1.93342 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39020 49 N 8 S Ryd( 4S) 0.00000 3.83676 50 N 8 px Val( 2p) 1.44431 -0.27996 51 N 8 px Ryd( 3p) 0.00047 0.76248 52 N 8 py Val( 2p) 1.44577 -0.28013 53 N 8 py Ryd( 3p) 0.00049 0.76278 54 N 8 pz Val( 2p) 1.62562 -0.30101 55 N 8 pz Ryd( 3p) 0.00335 0.79965 56 N 8 dxy Ryd( 3d) 0.00039 2.43282 57 N 8 dxz Ryd( 3d) 0.00101 2.11440 58 N 8 dyz Ryd( 3d) 0.00118 2.21676 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.33840 60 N 8 dz2 Ryd( 3d) 0.00007 2.29799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0030 -0.0305 -0.0076 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0755 0.0014 0.7781 0.0141 0.4158 0.0058 -0.0018 -0.0020 -0.0208 0.0093 -0.0011 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0253 0.0185 -0.0034 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6615 0.0118 -0.5034 -0.0089 0.3049 0.0039 0.0121 -0.0152 0.0115 -0.0025 0.0036 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0284 -0.0133 0.0034 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7454 0.0133 0.3673 0.0064 -0.3056 -0.0039 0.0102 -0.0171 -0.0084 0.0069 -0.0036 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0015 -0.0153 -0.0094 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0764 -0.0008 0.7886 -0.0083 0.2988 0.0148 0.0048 0.0008 0.0086 -0.0243 -0.0147 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0148 0.0074 -0.0072 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7444 0.0062 -0.3567 0.0015 0.1886 0.0157 0.0194 -0.0015 -0.0005 0.0166 -0.0159 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0131 0.0101 -0.0072 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.6625 -0.0058 -0.4928 0.0026 0.1879 0.0157 -0.0242 0.0014 -0.0008 0.0081 -0.0159 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0075 0.0002 0.0825 0.0023 -0.9138 -0.0260 0.0001 -0.0007 -0.0079 -0.0004 0.0501 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 -0.0066 0.0004 -0.0722 0.0039 0.7996 -0.0433 0.0000 0.0000 0.0004 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0064 0.0676 -0.2892 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9954 -0.0963 -0.0006 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0209 -0.2222 0.9284 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 0.0362 0.0024 -0.2948 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5807 0.8103 0.0780 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1205 -0.0048 0.9472 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 -0.0354 0.0093 -0.2948 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.4146 0.9066 0.0786 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1184 -0.0280 0.9471 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0044 0.0465 -0.1348 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.24%)p99.99( 99.76%) 25. (0.00001) RY*( 4) H 4 s( 1.83%)p53.69( 98.17%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0301 -0.0017 -0.1394 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.01%)p 1.00( 99.99%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.27( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0291 -0.0074 -0.1394 31. (0.00001) RY*( 2) H 6 s( 0.10%)p99.99( 99.90%) 32. (0.00001) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.26( 98.05%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0013 0.0001 0.0078 0.1431 -0.2314 -0.0017 0.0380 -0.0035 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0133 0.9576 0.0012 0.0864 -0.0339 -0.0022 -0.2509 0.0993 -0.0387 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 -0.0004 0.0079 -0.0042 0.0868 0.0468 -0.9621 0.0003 -0.0030 -0.0333 -0.0015 0.2122 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 2.37%)d41.20( 97.63%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.25%)d18.06( 94.75%) 41. (0.00000) RY*( 8) B 7 s( 0.02%)p99.99( 6.50%)d99.99( 93.49%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.15%)d85.84( 98.85%) 43. (0.00000) RY*(10) B 7 s( 0.73%)p 6.98( 5.10%)d99.99( 94.17%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0003 0.0050 0.0031 0.0551 -0.0348 -0.6108 -0.0002 0.0022 0.0237 0.0011 -0.1516 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0561 -0.0001 -0.0003 0.0002 0.0005 -0.2982 0.9498 -0.0020 -0.0700 0.0132 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 0.0001 0.0003 0.0256 0.0558 0.0023 0.0050 0.0533 0.0076 0.9771 -0.1236 0.1526 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.34%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.33( 0.60%)d52.79( 97.55%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0030 -0.0305 -0.0076 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0755 0.0014 0.7781 0.0141 0.4158 0.0058 -0.0018 -0.0020 -0.0208 0.0093 -0.0011 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0253 0.0185 -0.0034 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6615 0.0118 -0.5034 -0.0089 0.3049 0.0039 0.0121 -0.0152 0.0115 -0.0025 0.0036 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0284 -0.0133 0.0034 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7454 0.0133 0.3673 0.0064 -0.3056 -0.0039 0.0102 -0.0171 -0.0084 0.0069 -0.0036 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0015 0.0153 0.0094 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0764 0.0008 -0.7886 0.0083 -0.2988 -0.0148 -0.0048 -0.0008 -0.0086 0.0243 0.0147 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0148 -0.0074 0.0072 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7444 -0.0062 0.3567 -0.0015 -0.1886 -0.0157 -0.0194 0.0015 0.0005 -0.0166 0.0159 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0131 -0.0101 0.0072 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.6625 0.0058 0.4928 -0.0026 -0.1879 -0.0157 0.0242 -0.0014 0.0008 -0.0081 0.0159 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0075 0.0002 0.0825 0.0023 -0.9138 -0.0260 0.0001 -0.0007 -0.0079 -0.0004 0.0501 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 -0.0066 0.0004 -0.0722 0.0039 0.7996 -0.0433 0.0000 0.0000 0.0004 0.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 63.8 84.5 -- -- -- 117.9 264.5 1.7 2. BD ( 1) H 2 - N 8 71.6 322.9 -- -- -- 110.0 142.7 1.7 3. BD ( 1) H 3 - N 8 71.6 206.1 -- -- -- 110.1 26.2 1.7 4. BD ( 1) H 4 - B 7 109.8 264.5 -- -- -- 68.2 84.5 2.0 5. BD ( 1) H 5 - B 7 102.0 25.5 -- -- -- 76.0 205.7 2.0 6. BD ( 1) H 6 - B 7 101.9 143.4 -- -- -- 76.0 323.3 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.022 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67477 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.72000 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15136 13. RY*( 4) H 1 0.00001 2.96012 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 2.15136 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.72001 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15135 21. RY*( 4) H 3 0.00001 2.96012 22. RY*( 1) H 4 0.00014 0.83237 23. RY*( 2) H 4 0.00001 2.33663 24. RY*( 3) H 4 0.00001 2.86793 25. RY*( 4) H 4 0.00001 2.33453 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.80959 28. RY*( 3) H 5 0.00001 2.44077 29. RY*( 4) H 5 0.00001 2.28874 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.71014 32. RY*( 3) H 6 0.00001 2.54045 33. RY*( 4) H 6 0.00001 2.28851 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.96727 40. RY*( 7) B 7 0.00000 1.61450 41. RY*( 8) B 7 0.00000 1.66503 42. RY*( 9) B 7 0.00000 1.92311 43. RY*( 10) B 7 0.00000 1.83145 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28890 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95479 48. RY*( 5) N 8 0.00000 3.82268 49. RY*( 6) N 8 0.00000 2.25276 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 0.76586 52. RY*( 9) N 8 0.00000 2.25204 53. RY*( 10) N 8 0.00000 2.29888 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41800 56. BD*( 1) H 3 - N 8 0.00812 0.41800 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0018 -0.0016 -0.0009 3.1997 18.4930 40.6763 Low frequencies --- 266.2826 632.1461 638.5238 Diagonal vibrational polarizability: 2.5474223 2.5674968 5.0081115 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 -- 266.2819 632.1456 638.5238 Red. masses -- 1.0078 5.0002 1.0451 Frc consts -- 0.0421 1.1773 0.2511 IR Inten -- 0.0000 14.0528 3.5559 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.04 0.00 0.00 -0.03 0.35 0.01 -0.23 0.56 2 1 -0.26 -0.36 -0.04 0.00 -0.03 0.35 -0.01 -0.16 -0.38 3 1 -0.19 0.41 0.03 0.00 -0.03 0.38 0.03 -0.19 -0.23 4 1 0.36 -0.04 0.00 0.00 -0.01 -0.29 0.01 -0.15 0.44 5 1 -0.15 0.33 0.03 0.03 0.04 -0.27 0.02 -0.13 -0.18 6 1 -0.21 -0.30 -0.03 -0.02 0.05 -0.29 -0.01 -0.11 -0.30 7 5 0.00 0.00 0.00 0.00 0.04 -0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 -0.03 0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 639.4727 1069.0238 1069.4738 Red. masses -- 1.0453 1.3344 1.3343 Frc consts -- 0.2519 0.8985 0.8991 IR Inten -- 3.5608 40.4719 40.4794 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.01 -0.09 0.06 0.10 -0.41 -0.11 0.05 -0.17 2 1 0.19 0.07 -0.46 0.07 0.10 0.07 -0.07 -0.01 0.44 3 1 0.18 -0.05 0.54 0.01 0.06 0.36 -0.08 0.10 -0.26 4 1 0.15 0.01 -0.06 -0.08 -0.08 0.58 0.15 -0.05 0.24 5 1 0.11 -0.05 0.43 0.02 -0.06 -0.51 0.07 -0.15 0.37 6 1 0.13 0.06 -0.35 -0.09 -0.13 -0.09 0.05 0.05 -0.62 7 5 -0.03 0.00 0.00 0.06 0.12 0.01 -0.12 0.06 0.00 8 7 -0.05 0.00 0.00 -0.05 -0.09 -0.01 0.09 -0.05 0.00 7 8 9 A A A Frequencies -- 1196.2860 1203.6653 1203.8669 Red. masses -- 1.1450 1.0608 1.0612 Frc consts -- 0.9655 0.9055 0.9062 IR Inten -- 108.9679 3.4961 3.6081 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 -0.01 -0.01 -0.01 0.00 -0.01 0.02 3 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.02 0.00 4 1 -0.02 -0.23 0.53 0.63 -0.14 0.14 -0.41 -0.09 0.21 5 1 0.14 0.04 0.55 -0.13 -0.01 -0.29 -0.31 0.68 0.06 6 1 -0.13 0.07 0.55 0.34 0.56 0.18 0.31 0.24 -0.24 7 5 0.00 0.01 -0.11 -0.06 -0.03 0.00 0.03 -0.06 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.0518 1676.0085 1676.3718 Red. masses -- 1.1791 1.0555 1.0556 Frc consts -- 1.2271 1.7469 1.7478 IR Inten -- 113.5050 27.5452 27.5720 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.26 0.51 0.66 -0.14 0.12 -0.34 -0.12 0.24 2 1 -0.18 0.07 0.54 0.29 0.54 0.21 0.34 0.29 -0.21 3 1 0.19 0.04 0.54 -0.11 -0.08 -0.29 -0.32 0.67 0.04 4 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.01 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.01 -0.11 -0.06 -0.02 0.00 0.02 -0.06 0.00 13 14 15 A A A Frequencies -- 2470.3222 2530.2577 2530.4156 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6739 4.2159 4.2162 IR Inten -- 67.2048 231.3289 231.3294 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 4 1 0.05 0.54 0.20 0.07 0.71 0.27 0.01 0.25 0.09 5 1 -0.51 -0.24 0.12 0.14 0.05 -0.03 0.70 0.34 -0.18 6 1 0.45 -0.34 0.12 -0.49 0.35 -0.14 0.41 -0.32 0.12 7 5 0.00 0.00 -0.04 0.02 -0.10 -0.01 -0.10 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4071 3579.2484 3579.3367 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2540 8.2432 8.2436 IR Inten -- 2.5091 27.9154 27.9242 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.53 0.23 0.07 0.69 0.33 0.01 0.25 0.12 2 1 0.44 -0.33 0.15 -0.48 0.35 -0.19 0.39 -0.31 0.16 3 1 -0.50 -0.24 0.15 0.13 0.04 -0.04 0.69 0.34 -0.24 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.02 -0.08 -0.01 -0.08 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56484 103.13248 103.13249 X -0.00818 0.00000 0.99997 Y -0.08991 0.99595 -0.00074 Z 0.99592 0.08991 0.00815 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46846 17.49925 17.49925 Zero-point vibrational energy 183938.8 (Joules/Mol) 43.96242 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.12 909.52 918.69 920.06 1538.08 (Kelvin) 1538.73 1721.19 1731.80 1732.09 1912.21 2411.40 2411.92 3554.24 3640.47 3640.70 4981.63 5149.73 5149.86 Zero-point correction= 0.070059 (Hartree/Particle) Thermal correction to Energy= 0.073899 Thermal correction to Enthalpy= 0.074843 Thermal correction to Gibbs Free Energy= 0.046562 Sum of electronic and zero-point Energies= -83.154630 Sum of electronic and thermal Energies= -83.150789 Sum of electronic and thermal Enthalpies= -83.149845 Sum of electronic and thermal Free Energies= -83.178126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.372 12.008 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.595 6.046 3.093 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.382723D-21 -21.417115 -49.314731 Total V=0 0.641982D+11 10.807523 24.885241 Vib (Bot) 0.972170D-32 -32.012258 -73.710947 Vib (Bot) 1 0.727146D+00 -0.138379 -0.318629 Vib (V=0) 0.163072D+01 0.212381 0.489025 Vib (V=0) 1 0.138246D+01 0.140653 0.323867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042445 0.000106948 -0.000003524 2 1 0.000050174 -0.000051124 -0.000089269 3 1 0.000058627 -0.000045545 0.000088431 4 1 -0.000032991 -0.000113944 0.000003863 5 1 -0.000042355 0.000049832 -0.000100059 6 1 -0.000035722 0.000057142 0.000098081 7 5 0.000010540 0.000002458 -0.000003463 8 7 -0.000050717 -0.000005767 0.000005939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113944 RMS 0.000059509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01755 0.01761 0.04247 0.05833 Eigenvalues --- 0.05834 0.08906 0.08910 0.12353 0.14020 Eigenvalues --- 0.14028 0.19800 0.30415 0.50809 0.50811 Eigenvalues --- 0.61157 0.94693 0.94696 Angle between quadratic step and forces= 45.64 degrees. Linear search not attempted -- first point. TrRot= -0.000008 -0.000013 0.000007 0.000002 0.000003 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 0.00032 0.00032 -2.07233 Y1 -1.79664 0.00011 0.00000 0.00020 0.00018 -1.79646 Z1 0.01021 0.00000 0.00000 0.00010 0.00011 0.01032 X2 -2.07264 0.00005 0.00000 0.00055 0.00055 -2.07209 Y2 0.90717 -0.00005 0.00000 0.00002 0.00000 0.90717 Z2 1.55084 -0.00009 0.00000 -0.00021 -0.00020 1.55064 X3 -2.07264 0.00006 0.00000 0.00077 0.00075 -2.07189 Y3 0.88948 -0.00005 0.00000 -0.00015 -0.00017 0.88931 Z3 -1.56104 0.00009 0.00000 0.00010 0.00012 -1.56093 X4 2.34656 -0.00003 0.00000 -0.00056 -0.00058 2.34598 Y4 2.21281 -0.00011 0.00000 -0.00046 -0.00047 2.21234 Z4 -0.01259 0.00000 0.00000 0.00005 0.00005 -0.01254 X5 2.34657 -0.00004 0.00000 -0.00044 -0.00043 2.34614 Y5 -1.09550 0.00005 0.00000 0.00019 0.00019 -1.09532 Z5 1.92264 -0.00010 0.00000 -0.00051 -0.00051 1.92213 X6 2.34657 -0.00004 0.00000 -0.00043 -0.00044 2.34613 Y6 -1.11730 0.00006 0.00000 0.00036 0.00035 -1.11695 Z6 -1.91005 0.00010 0.00000 0.00039 0.00039 -1.90967 X7 1.77030 0.00001 0.00000 -0.00044 -0.00045 1.76985 Y7 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X8 -1.38189 -0.00005 0.00000 0.00029 0.00028 -1.38161 Y8 0.00000 -0.00001 0.00000 -0.00007 -0.00008 -0.00008 Z8 0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.729799D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|B1H6N1|WL4015|02 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequencies and MOs||0,1|H,-1.096802,-0.950742,0.005402|H,-1.0 96793,0.480052,0.820668|H,-1.096795,0.470695,-0.826069|H,1.241745,1.17 0968,-0.006661|H,1.241752,-0.579714,1.017416|H,1.241753,-0.59125,-1.01 0756|B,0.936801,-0.000001,0.|N,-0.731267,-0.000001,0.||Version=EM64W-G 09RevD.01|State=1-A|HF=-83.2246881|RMSD=5.174e-009|RMSF=5.951e-005|Zer oPoint=0.0700586|Thermal=0.0738989|Dipole=-2.1894883,-0.0000039,-0.000 0009|DipoleDeriv=0.1660128,-0.0606296,0.0003364,-0.037204,0.1719124,0. 0001876,0.0002052,0.0001812,0.2038099,0.1660347,0.0305811,0.0522832,0. 018797,0.1956755,-0.0139067,0.0321391,-0.0139005,0.1800425,0.1660585,0 .0299845,-0.0526082,0.0184333,0.1959831,0.013723,-0.0323492,0.013724,0 .1797375,-0.1964508,0.0138396,-0.0000251,-0.088019,-0.4051157,0.001709 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 20:24:17 2018.