Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8944. 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 04-May-2018 ****************************************** %chk=H:\.Year 2\Inorganic Lab 052018\BH3NH3\BH3NH3BD316FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 FREQ ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 -1.16816 -0.07731 H -1.24148 0.51713 1.05031 H -1.24148 0.65103 -0.97301 H 1.0965 0.9486 0.06278 H 1.09651 -0.52866 0.79012 H 1.09651 -0.41993 -0.8529 N 0.73112 0. 0. B -0.93659 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 -1.241477 -1.168164 -0.077307 2 1 0 -1.241478 0.517132 1.050313 3 1 0 -1.241477 0.651032 -0.973006 4 1 0 1.096504 0.948598 0.062775 5 1 0 1.096510 -0.528662 0.790121 6 1 0 1.096508 -0.419933 -0.852896 7 7 0 0.731123 0.000000 0.000000 8 5 0 -0.936590 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027745 0.000000 4 H 3.156970 2.574404 2.574401 0.000000 5 H 2.574408 2.574407 3.156973 1.646611 0.000000 6 H 2.574405 3.156972 2.574406 1.646612 1.646611 7 N 2.293847 2.293848 2.293847 1.018470 1.018471 8 B 1.209767 1.209769 1.209769 2.244382 2.244386 6 7 8 6 H 0.000000 7 N 1.018470 0.000000 8 B 2.244385 1.667713 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 0.014493 1.232213 1.180376 2 1 0 -1.025835 -0.506206 1.266203 3 1 0 1.001671 -0.536585 1.273021 4 1 0 -0.011538 -1.005104 -1.046773 5 1 0 -0.813168 0.431231 -1.122010 6 1 0 0.833248 0.406565 -1.116471 7 7 0 0.001899 -0.037185 -0.730174 8 5 0 -0.002432 0.047635 0.935375 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939647 17.5067996 17.5067979 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 40.4427029462 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= 8.40D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2589627. 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) = -83.2246891832 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. 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 1.23D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.33D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.63D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 1 1 H 1S 0.00004 -0.00063 0.00784 0.01849 -0.00813 2 2S 0.00008 0.00507 0.00792 0.01771 -0.00779 3 3PX 0.00000 0.00000 -0.00002 0.00036 0.00083 4 3PY -0.00001 -0.00030 -0.00138 -0.00044 0.00018 5 3PZ 0.00002 -0.00008 -0.00076 -0.00052 0.00023 6 2 H 1S 0.00004 -0.00063 0.00784 -0.01629 -0.01194 7 2S 0.00008 0.00507 0.00792 -0.01560 -0.01144 8 3PX 0.00001 0.00026 0.00117 -0.00058 0.00013 9 3PY 0.00001 0.00014 0.00061 0.00032 -0.00075 10 3PZ 0.00002 -0.00010 -0.00086 0.00046 0.00039 11 3 H 1S 0.00004 -0.00063 0.00784 -0.00220 0.02008 12 2S 0.00008 0.00507 0.00792 -0.00211 0.01923 13 3PX -0.00001 -0.00025 -0.00115 0.00051 -0.00033 14 3PY 0.00001 0.00015 0.00065 0.00075 0.00028 15 3PZ 0.00002 -0.00010 -0.00087 0.00003 -0.00060 16 4 H 1S 0.00022 0.00012 0.13832 -0.25083 0.11036 17 2S -0.00040 0.00134 0.01201 -0.14145 0.06224 18 3PX 0.00000 0.00000 0.00027 0.00479 0.01119 19 3PY -0.00008 0.00014 0.01871 -0.00893 0.00373 20 3PZ -0.00003 0.00022 0.00434 -0.00553 0.00248 21 5 H 1S 0.00022 0.00012 0.13832 0.02984 -0.27241 22 2S -0.00040 0.00134 0.01201 0.01683 -0.15362 23 3PX -0.00007 0.00011 0.01584 0.00708 -0.00728 24 3PY 0.00004 -0.00006 -0.00919 0.00989 0.00557 25 3PZ -0.00003 0.00023 0.00580 0.00023 -0.00681 26 6 H 1S 0.00022 0.00012 0.13832 0.22099 0.16205 27 2S -0.00040 0.00134 0.01201 0.12462 0.09138 28 3PX 0.00007 -0.00012 -0.01614 -0.01011 -0.00006 29 3PY 0.00004 -0.00005 -0.00871 0.00288 -0.01106 30 3PZ -0.00003 0.00023 0.00569 0.00511 0.00444 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 0.00017 0.20611 0.44987 34 2PY -0.00004 -0.00002 -0.00325 0.44932 -0.20579 35 2PZ -0.00085 -0.00036 -0.06382 -0.02235 0.01165 36 3S 0.00450 0.00152 0.43475 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00005 0.10541 0.23008 38 3PY 0.00002 0.00009 -0.00106 0.22980 -0.10525 39 3PZ 0.00033 0.00170 -0.02081 -0.01143 0.00596 40 4XX -0.00828 -0.00020 -0.00880 0.01156 -0.00458 41 4YY -0.00828 -0.00020 -0.00880 -0.01305 0.00536 42 4ZZ -0.00847 -0.00058 -0.00782 0.00149 -0.00078 43 4XY 0.00000 0.00000 0.00000 0.00501 0.01237 44 4XZ 0.00000 0.00000 0.00000 -0.00833 -0.01834 45 4YZ -0.00001 -0.00002 0.00006 -0.01690 0.00781 46 8 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 47 2S -0.00017 0.05631 0.03785 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00011 0.01976 0.04313 49 2PY -0.00001 -0.00007 -0.00211 0.04308 -0.01973 50 2PZ -0.00021 -0.00146 -0.04150 -0.00214 0.00112 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00002 -0.00075 -0.00164 53 3PY 0.00001 0.00007 0.00048 -0.00164 0.00075 54 3PZ 0.00024 0.00134 0.00933 0.00008 -0.00004 55 4XX 0.00000 -0.00921 -0.00343 -0.00072 0.00032 56 4YY 0.00000 -0.00921 -0.00339 0.00014 -0.00003 57 4ZZ 0.00046 -0.00924 0.01341 0.00057 -0.00030 58 4XY 0.00000 0.00000 0.00000 -0.00048 -0.00119 59 4XZ 0.00000 0.00000 -0.00005 -0.00303 -0.00659 60 4YZ 0.00003 0.00000 0.00099 -0.00665 0.00304 6 7 8 9 10 O O O O V Eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 0.02816 1 1 H 1S 0.10020 -0.13726 0.27125 0.01845 0.01760 2 2S 0.07594 -0.14670 0.31733 0.02158 -0.10512 3 3PX -0.00010 0.00009 -0.00044 0.00541 -0.00004 4 3PY -0.00746 0.00595 -0.00581 -0.00048 -0.00143 5 3PZ -0.00258 -0.00096 -0.00465 -0.00030 0.00467 6 2 H 1S 0.10020 -0.13726 -0.11965 -0.24414 0.01760 7 2S 0.07594 -0.14670 -0.13997 -0.28561 -0.10512 8 3PX 0.00640 -0.00523 -0.00452 -0.00323 0.00145 9 3PY 0.00341 -0.00295 0.00316 -0.00430 0.00105 10 3PZ -0.00311 -0.00052 0.00201 0.00466 0.00455 11 3 H 1S 0.10020 -0.13726 -0.15161 0.22569 0.01760 12 2S 0.07594 -0.14670 -0.17736 0.26402 -0.10512 13 3PX -0.00627 0.00514 0.00498 -0.00242 -0.00144 14 3PY 0.00360 -0.00310 0.00241 0.00476 0.00109 15 3PZ -0.00316 -0.00048 0.00266 -0.00437 0.00454 16 4 H 1S -0.06602 -0.04110 0.06613 0.00450 -0.06479 17 2S -0.03295 -0.06122 0.06959 0.00473 -0.84321 18 3PX -0.00011 -0.00007 0.00014 -0.00172 0.00017 19 3PY -0.00570 -0.00242 0.00098 0.00009 0.01201 20 3PZ 0.00850 0.01009 -0.00231 -0.00016 0.00181 21 5 H 1S -0.06601 -0.04110 -0.03696 0.05502 -0.06479 22 2S -0.03295 -0.06122 -0.03889 0.05790 -0.84321 23 3PX -0.00528 -0.00254 -0.00126 0.00029 0.01021 24 3PY 0.00355 0.00201 -0.00085 -0.00139 -0.00598 25 3PZ 0.00801 0.00986 0.00130 -0.00181 0.00275 26 6 H 1S -0.06602 -0.04110 -0.02917 -0.05952 -0.06479 27 2S -0.03295 -0.06122 -0.03070 -0.06263 -0.84321 28 3PX 0.00533 0.00254 0.00117 0.00049 -0.01041 29 3PY 0.00340 0.00193 -0.00106 0.00124 -0.00567 30 3PZ 0.00805 0.00987 0.00105 0.00197 0.00268 31 7 N 1S -0.01262 -0.05032 0.00000 0.00000 -0.13141 32 2S 0.02577 0.12066 0.00000 0.00000 0.19934 33 2PX -0.00102 -0.00099 0.00379 -0.07183 0.00042 34 2PY 0.01990 0.01933 -0.07173 -0.00380 -0.00816 35 2PZ 0.39068 0.37956 0.00366 0.00001 -0.16029 36 3S 0.05271 0.22887 0.00000 0.00000 1.77362 37 3PX -0.00064 -0.00067 0.00123 -0.02332 0.00078 38 3PY 0.01254 0.01302 -0.02329 -0.00123 -0.01533 39 3PZ 0.24618 0.25565 0.00119 0.00000 -0.30095 40 4XX -0.00144 0.00034 -0.00551 -0.00061 -0.04114 41 4YY -0.00143 0.00031 0.00690 0.00061 -0.04111 42 4ZZ 0.00291 -0.01051 -0.00138 0.00000 -0.02856 43 4XY 0.00000 0.00000 0.00054 -0.00556 0.00000 44 4XZ -0.00001 0.00003 -0.00088 0.01615 -0.00004 45 4YZ 0.00026 -0.00064 0.01545 0.00079 0.00074 46 8 B 1S -0.16045 0.09550 0.00000 0.00000 -0.01381 47 2S 0.24180 -0.16416 0.00000 0.00000 0.01917 48 2PX 0.00019 0.00061 -0.01975 0.37387 -0.00031 49 2PY -0.00377 -0.01195 0.37338 0.01978 0.00600 50 2PZ -0.07401 -0.23471 -0.01907 -0.00004 0.11791 51 3S 0.15357 -0.13985 0.00000 0.00000 0.21200 52 3PX 0.00003 0.00013 -0.00830 0.15706 -0.00058 53 3PY -0.00065 -0.00254 0.15686 0.00831 0.01137 54 3PZ -0.01270 -0.04990 -0.00801 -0.00001 0.22336 55 4XX -0.00313 -0.01772 -0.02089 -0.00208 -0.00123 56 4YY -0.00309 -0.01760 0.02136 0.00207 -0.00124 57 4ZZ 0.01024 0.03152 -0.00047 0.00001 -0.00567 58 4XY 0.00000 -0.00001 0.00234 -0.02379 0.00000 59 4XZ -0.00004 -0.00015 -0.00050 0.00717 0.00001 60 4YZ 0.00079 0.00290 0.00470 0.00013 -0.00026 11 12 13 14 15 V V V V V Eigenvalues -- 0.10584 0.10584 0.18577 0.22070 0.22070 1 1 H 1S 0.00355 -0.00634 -0.04531 -0.00370 0.10410 2 2S -0.01340 0.02397 -0.31492 -0.06729 1.89418 3 3PX -0.00188 -0.00105 -0.00009 0.01723 0.00061 4 3PY 0.00032 -0.00050 -0.00323 -0.00026 0.00003 5 3PZ 0.00173 -0.00311 0.01340 0.00005 0.00017 6 2 H 1S 0.00372 0.00624 -0.04530 0.09200 -0.04885 7 2S -0.01406 -0.02359 -0.31491 1.67405 -0.88883 8 3PX -0.00109 0.00022 0.00338 0.00391 0.00743 9 3PY 0.00161 -0.00098 0.00257 -0.00706 -0.01328 10 3PZ 0.00175 0.00313 0.01311 0.00052 0.00062 11 3 H 1S -0.00727 0.00010 -0.04531 -0.08831 -0.05525 12 2S 0.02745 -0.00038 -0.31491 -1.60677 -1.00537 13 3PX -0.00036 -0.00110 -0.00339 0.00467 -0.00752 14 3PY 0.00000 -0.00185 0.00267 0.00785 -0.01253 15 3PZ -0.00359 0.00014 0.01309 -0.00053 0.00053 16 4 H 1S -0.06769 0.12108 0.04232 0.00193 -0.05436 17 2S -0.76724 1.37227 0.43340 0.00369 -0.10373 18 3PX 0.00715 0.00394 -0.00004 -0.00142 -0.00008 19 3PY 0.00229 -0.00434 -0.00185 -0.00005 0.00193 20 3PZ 0.00269 -0.00476 0.00408 -0.00066 0.01840 21 5 H 1S 0.13870 -0.00191 0.04232 0.04611 0.02885 22 2S 1.57204 -0.02168 0.43340 0.08799 0.05506 23 3PX -0.00390 0.00424 -0.00177 -0.00107 0.00019 24 3PY 0.00218 0.00697 0.00125 -0.00101 0.00081 25 3PZ -0.00584 -0.00027 0.00392 -0.01564 -0.00986 26 6 H 1S -0.07101 -0.11916 0.04232 -0.04804 0.02551 27 2S -0.80480 -1.35059 0.43340 -0.09168 0.04867 28 3PX 0.00134 -0.00552 0.00178 -0.00113 -0.00018 29 3PY -0.00712 0.00196 0.00120 0.00099 0.00088 30 3PZ 0.00329 0.00480 0.00393 0.01630 -0.00873 31 7 N 1S 0.00000 0.00000 -0.02415 0.00000 0.00000 32 2S 0.00000 0.00000 0.04940 0.00000 0.00000 33 2PX 0.35882 0.20781 -0.00087 -0.00555 -0.00011 34 2PY -0.20749 0.35838 0.01698 -0.00011 0.00554 35 2PZ 0.01150 -0.01771 0.33335 -0.00001 -0.00028 36 3S 0.00000 0.00000 0.17960 0.00000 0.00000 37 3PX 0.86447 0.50065 -0.00208 -0.19369 -0.00395 38 3PY -0.49989 0.86342 0.04080 -0.00397 0.19343 39 3PZ 0.02771 -0.04267 0.80119 -0.00030 -0.00986 40 4XX 0.00579 -0.01114 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0.00000 0.00117 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00088 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00102 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00096 50 2PZ -0.00007 -0.00162 0.00000 0.00000 0.00001 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.00052 0.00000 53 3PY -0.00003 0.00001 0.00000 0.00000 0.00050 54 3PZ 0.00010 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00002 0.00000 0.00000 -0.00001 57 4ZZ -0.00003 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 46 47 48 49 50 46 8 B 1S 2.04322 47 2S 0.00018 0.18003 48 2PX 0.00000 0.00000 0.28483 49 2PY 0.00000 0.00000 0.00000 0.28442 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12532 51 3S -0.02515 0.09813 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07334 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07319 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01548 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00186 0.00216 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00392 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 0.08842 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04937 54 3PZ 0.00000 0.00000 0.00000 0.00561 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00289 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00361 0.00000 0.00000 0.00000 -0.00036 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 0.00175 57 4ZZ -0.00037 0.00273 58 4XY 0.00000 0.00000 0.00115 59 4XZ 0.00000 0.00000 0.00000 0.00021 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.52254 2 2S 0.58880 3 3PX 0.00108 4 3PY 0.00375 5 3PZ 0.00079 6 2 H 1S 0.52254 7 2S 0.58880 8 3PX 0.00303 9 3PY 0.00162 10 3PZ 0.00096 11 3 H 1S 0.52254 12 2S 0.58880 13 3PX 0.00296 14 3PY 0.00169 15 3PZ 0.00097 16 4 H 1S 0.50809 17 2S 0.16566 18 3PX 0.00417 19 3PY 0.01349 20 3PZ 0.00632 21 5 H 1S 0.50809 22 2S 0.16566 23 3PX 0.01084 24 3PY 0.00642 25 3PZ 0.00672 26 6 H 1S 0.50809 27 2S 0.16566 28 3PX 0.01110 29 3PY 0.00619 30 3PZ 0.00669 31 7 N 1S 1.99170 32 2S 0.78803 33 2PX 0.80885 34 2PY 0.80915 35 2PZ 0.92281 36 3S 0.84733 37 3PX 0.43252 38 3PY 0.43288 39 3PZ 0.57239 40 4XX -0.01099 41 4YY -0.01037 42 4ZZ -0.01306 43 4XY 0.00401 44 4XZ 0.00870 45 4YZ 0.00747 46 8 B 1S 1.99158 47 2S 0.51486 48 2PX 0.60245 49 2PY 0.60171 50 2PZ 0.31624 51 3S 0.33487 52 3PX 0.25531 53 3PY 0.25476 54 3PZ 0.04326 55 4XX 0.01262 56 4YY 0.01290 57 4ZZ 0.00897 58 4XY 0.00919 59 4XZ 0.00320 60 4YZ 0.00260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020035 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020035 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021358 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021358 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418943 7 N -0.027570 -0.027571 -0.027571 0.338532 0.338531 0.338531 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027570 0.417381 2 H -0.027571 0.417381 3 H -0.027571 0.417381 4 H 0.338532 -0.017553 5 H 0.338531 -0.017553 6 H 0.338531 -0.017553 7 N 6.475574 0.182972 8 B 0.182972 3.582081 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 N -0.591429 8 B 0.035463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315386 8 B -0.315386 APT charges: 1 1 H -0.235326 2 H -0.235332 3 H -0.235332 4 H 0.180651 5 H 0.180649 6 H 0.180650 7 N -0.363333 8 B 0.527373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178617 8 B -0.178617 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0145 Y= -0.2830 Z= -5.5574 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5749 ZZ= -16.1070 XY= 0.0001 XZ= 0.0014 YZ= -0.0272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1769 ZZ= -0.3552 XY= 0.0001 XZ= 0.0014 YZ= -0.0272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1354 YYY= -2.8198 ZZZ= -18.3767 XYY= -0.0506 XXY= 1.1755 XXZ= -8.1763 XZZ= 0.0051 YZZ= -0.1154 YYZ= -7.9998 XYZ= 0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2848 YYYY= -34.3136 ZZZZ= -106.4891 XXXY= 0.0091 XXXZ= 0.0582 YYYX= 0.0081 YYYZ= -1.0688 ZZZX= 0.0946 ZZZY= -1.8294 XXYY= -11.5393 XXZZ= -23.4034 YYZZ= -23.5925 XXYZ= -1.3927 YYXZ= 0.0663 ZZXY= -0.0061 N-N= 4.044270294623D+01 E-N=-2.729731436547D+02 KE= 8.236808951506D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413397 21.956794 2 O -6.674532 10.799424 3 O -0.947460 1.854209 4 O -0.547906 1.348041 5 O -0.547906 1.348041 6 O -0.503825 1.216782 7 O -0.346827 1.214011 8 O -0.267000 0.723372 9 O -0.267000 0.723371 10 V 0.028158 1.063379 11 V 0.105845 1.055971 12 V 0.105845 1.055970 13 V 0.185771 1.078450 14 V 0.220702 0.666478 15 V 0.220702 0.666478 16 V 0.249686 1.207340 17 V 0.454987 1.389578 18 V 0.454987 1.389578 19 V 0.478580 1.641708 20 V 0.652916 1.724232 21 V 0.652916 1.724232 22 V 0.668598 2.061044 23 V 0.788840 2.227985 24 V 0.801403 2.818146 25 V 0.801403 2.818146 26 V 0.887430 2.303196 27 V 0.956648 2.076355 28 V 0.956648 2.076356 29 V 0.999667 2.325887 30 V 1.184943 2.115847 31 V 1.184944 2.115848 32 V 1.441652 2.589012 33 V 1.549161 2.505878 34 V 1.549161 2.505878 35 V 1.661027 2.852342 36 V 1.761033 2.730433 37 V 1.761033 2.730434 38 V 2.005195 2.906644 39 V 2.086596 2.772374 40 V 2.181083 3.442096 41 V 2.181083 3.442096 42 V 2.270495 3.109657 43 V 2.270496 3.109660 44 V 2.294563 3.615109 45 V 2.443363 3.302162 46 V 2.443363 3.302161 47 V 2.448208 3.174779 48 V 2.692028 3.490743 49 V 2.692028 3.490744 50 V 2.724531 3.722103 51 V 2.906783 3.974476 52 V 2.906784 3.974478 53 V 3.040799 4.391877 54 V 3.163782 5.631176 55 V 3.219125 4.594406 56 V 3.219126 4.594411 57 V 3.402014 5.213061 58 V 3.402015 5.213062 59 V 3.636987 7.739626 60 V 4.113580 9.217076 Total kinetic energy from orbitals= 8.236808951506D+01 Exact polarizability: 24.102 0.000 24.098 0.003 -0.059 22.947 Approx polarizability: 31.233 0.001 31.220 0.013 -0.249 26.345 ******************************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 FREQ 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) 1.05825 0.04401 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33191 4 H 1 py Ryd( 2p) 0.00030 2.91919 5 H 1 pz Ryd( 2p) 0.00007 2.32123 6 H 2 S Val( 1S) 1.05825 0.04401 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.76924 9 H 2 py Ryd( 2p) 0.00007 2.45908 10 H 2 pz Ryd( 2p) 0.00009 2.34401 11 H 3 S Val( 1S) 1.05825 0.04401 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00021 2.75277 14 H 3 py Ryd( 2p) 0.00008 2.47348 15 H 3 pz Ryd( 2p) 0.00009 2.34608 16 H 4 S Val( 1S) 0.56152 0.09989 17 H 4 S Ryd( 2S) 0.00110 0.55194 18 H 4 px Ryd( 2p) 0.00022 2.29820 19 H 4 py Ryd( 2p) 0.00057 2.93695 20 H 4 pz Ryd( 2p) 0.00030 2.35298 21 H 5 S Val( 1S) 0.56152 0.09989 22 H 5 S Ryd( 2S) 0.00110 0.55194 23 H 5 px Ryd( 2p) 0.00047 2.75155 24 H 5 py Ryd( 2p) 0.00031 2.44809 25 H 5 pz Ryd( 2p) 0.00031 2.38850 26 H 6 S Val( 1S) 0.56152 0.09989 27 H 6 S Ryd( 2S) 0.00110 0.55194 28 H 6 px Ryd( 2p) 0.00048 2.76980 29 H 6 py Ryd( 2p) 0.00030 2.43272 30 H 6 pz Ryd( 2p) 0.00031 2.38562 31 N 7 S Cor( 1S) 1.99973 -14.26080 32 N 7 S Val( 2S) 1.43832 -0.67179 33 N 7 S Ryd( 3S) 0.00104 1.39036 34 N 7 S Ryd( 4S) 0.00000 3.83690 35 N 7 px Val( 2p) 1.44429 -0.27994 36 N 7 px Ryd( 3p) 0.00046 0.76245 37 N 7 py Val( 2p) 1.44477 -0.27999 38 N 7 py Ryd( 3p) 0.00047 0.76255 39 N 7 pz Val( 2p) 1.62661 -0.30112 40 N 7 pz Ryd( 3p) 0.00336 0.79980 41 N 7 dxy Ryd( 3d) 0.00024 2.35824 42 N 7 dxz Ryd( 3d) 0.00117 2.19184 43 N 7 dyz Ryd( 3d) 0.00105 2.13569 44 N 7 dx2y2 Ryd( 3d) 0.00035 2.41583 45 N 7 dz2 Ryd( 3d) 0.00005 2.29992 46 B 8 S Cor( 1S) 1.99948 -6.58885 47 B 8 S Val( 2S) 0.85080 0.04308 48 B 8 S Ryd( 3S) 0.00019 0.80494 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.95401 0.11562 51 B 8 px Ryd( 3p) 0.00097 0.44947 52 B 8 py Val( 2p) 0.95259 0.11557 53 B 8 py Ryd( 3p) 0.00098 0.44955 54 B 8 pz Val( 2p) 0.40685 0.09590 55 B 8 pz Ryd( 3p) 0.00133 0.48321 56 B 8 dxy Ryd( 3d) 0.00091 1.96757 57 B 8 dxz Ryd( 3d) 0.00010 1.72081 58 B 8 dyz Ryd( 3d) 0.00008 1.68993 59 B 8 dx2y2 Ryd( 3d) 0.00094 2.00048 60 B 8 dz2 Ryd( 3d) 0.00142 1.93716 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05877 0.00000 1.05825 0.00052 1.05877 H 2 -0.05877 0.00000 1.05825 0.00052 1.05877 H 3 -0.05877 0.00000 1.05825 0.00052 1.05877 H 4 0.43628 0.00000 0.56152 0.00219 0.56372 H 5 0.43628 0.00000 0.56152 0.00219 0.56372 H 6 0.43628 0.00000 0.56152 0.00219 0.56372 N 7 -0.96191 1.99973 5.95399 0.00818 7.96191 B 8 -0.17065 1.99948 3.16425 0.00692 5.17065 ======================================================================= * 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 17.95496 0.04504 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95575 ( 99.684% of 14) ================== ============================ Total Lewis 17.95496 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03583 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04504 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 8 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0002 -0.0166 -0.0072 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0118 -0.0001 0.8264 -0.0062 0.1843 0.0158 0.0008 0.0000 0.0013 -0.0255 -0.0159 2. (1.99084) BD ( 1) H 2 - B 8 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0142 0.0075 -0.0084 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7134 0.0061 -0.3854 0.0042 0.2441 0.0153 0.0214 -0.0045 -0.0026 0.0134 -0.0155 3. (1.99084) BD ( 1) H 3 - B 8 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0139 0.0079 -0.0084 ( 46.88%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.6999 -0.0060 -0.4066 0.0044 0.2488 0.0153 -0.0221 0.0046 -0.0029 0.0121 -0.0155 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 -0.0005 -0.0314 -0.0033 ( 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 0.0115 0.0002 0.8324 0.0148 0.3016 0.0038 -0.0003 -0.0003 -0.0190 0.0123 0.0038 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 -0.0267 0.0157 -0.0057 ( 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 0.6996 0.0125 -0.4006 -0.0072 0.3661 0.0050 0.0091 -0.0175 0.0101 -0.0059 0.0011 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 -0.0272 -0.0149 0.0055 ( 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 0.7137 0.0128 0.3794 0.0069 -0.3614 -0.0049 0.0088 -0.0178 -0.0095 0.0065 -0.0013 7. (1.99380) BD ( 1) N 7 - B 8 ( 81.88%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 -0.0021 0.0001 0.0408 -0.0022 0.8019 -0.0434 0.0000 0.0000 -0.0002 0.0000 -0.0024 ( 18.12%) 0.4257* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 0.0024 0.0001 -0.0467 -0.0013 -0.9163 -0.0261 0.0000 -0.0002 0.0045 -0.0001 0.0505 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( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0009 0.0276 -0.1401 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) H 1 s( 0.10%)p99.99( 99.90%) 13. (0.00001) RY*( 4) H 1 s( 1.97%)p49.75( 98.03%) 14. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0299 -0.0239 -0.1376 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.06%)p99.99( 99.94%) 17. (0.00001) RY*( 4) H 2 s( 1.90%)p51.55( 98.10%) 18. (0.00014) RY*( 1) H 3 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0301 -0.0248 -0.1374 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.07%)p99.99( 99.93%) 21. (0.00001) RY*( 4) H 3 s( 1.90%)p51.70( 98.10%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 0.0014 0.0266 -0.2959 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0150 0.0034 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0046 -0.0903 0.9506 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%) 0.0016 0.9549 0.0365 -0.0363 -0.2926 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5130 0.8573 -0.0423 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1214 0.1190 0.9396 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9549 -0.0356 -0.0352 -0.2928 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4868 0.8723 -0.0457 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1186 0.1155 0.9404 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00047) RY*( 1) N 7 s( 59.93%)p 0.63( 37.71%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0001 0.0016 -0.0018 -0.0312 -0.0349 -0.6123 0.0000 0.0007 -0.0135 0.0003 -0.1529 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0560 -0.0001 -0.0001 0.0001 0.0001 -0.1705 0.9833 -0.0029 -0.0119 0.0046 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0257 0.0559 -0.0013 -0.0028 0.0071 0.0012 0.9572 -0.2695 -0.0851 37. (0.00003) RY*( 4) N 7 s( 38.61%)p 1.59( 61.33%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.67( 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 -0.0006 0.0000 0.0025 0.1142 -0.2499 0.0007 0.0063 -0.0012 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 0.0007 0.0133 0.9601 -0.0007 -0.0489 -0.0050 0.0004 -0.2361 0.1390 0.0212 46. (0.00067) RY*( 3) B 8 s( 1.85%)p50.69( 93.54%)d 2.50( 4.62%) 0.0000 0.0148 -0.0568 0.1225 -0.0001 0.0025 0.0024 -0.0491 0.0470 -0.9647 0.0000 -0.0010 0.0189 -0.0005 0.2141 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( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.49%)d66.19( 98.51%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.16%)d15.22( 93.84%) 51. (0.00000) RY*( 8) B 8 s( 0.01%)p 1.00( 5.73%)d16.46( 94.27%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.92%)d51.01( 98.08%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.85( 5.08%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0002 0.0166 0.0072 ( 53.12%) -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 -0.0118 0.0001 -0.8264 0.0062 -0.1843 -0.0158 -0.0008 0.0000 -0.0013 0.0255 0.0159 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0142 -0.0075 0.0084 ( 53.12%) -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 0.7134 -0.0061 0.3854 -0.0042 -0.2441 -0.0153 -0.0214 0.0045 0.0026 -0.0134 0.0155 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0139 -0.0079 0.0084 ( 53.12%) -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 -0.6999 0.0060 0.4066 -0.0044 -0.2488 -0.0153 0.0221 -0.0046 0.0029 -0.0121 0.0155 57. (0.00813) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0005 -0.0314 -0.0033 ( 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 0.0115 0.0002 0.8324 0.0148 0.3016 0.0038 -0.0003 -0.0003 -0.0190 0.0123 0.0038 58. (0.00813) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0267 0.0157 -0.0057 ( 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 0.6996 0.0125 -0.4006 -0.0072 0.3661 0.0050 0.0091 -0.0175 0.0101 -0.0059 0.0011 59. (0.00813) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0272 -0.0149 0.0055 ( 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 0.7137 0.0128 0.3794 0.0069 -0.3614 -0.0049 0.0088 -0.0178 -0.0095 0.0065 -0.0013 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.12%) 0.4257* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0021 -0.0001 -0.0408 0.0022 -0.8019 0.0434 0.0000 0.0000 0.0002 0.0000 0.0024 ( 81.88%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0003 -0.0024 -0.0001 0.0467 0.0013 0.9163 0.0261 0.0000 0.0002 -0.0045 0.0001 -0.0505 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 8 101.7 269.2 -- -- -- 76.3 89.2 2.0 2. BD ( 1) H 2 - B 8 105.9 28.4 -- -- -- 72.1 208.3 2.0 3. BD ( 1) H 3 - B 8 106.2 149.8 -- -- -- 71.8 329.9 2.0 4. BD ( 1) H 4 - N 7 71.9 89.2 -- -- -- 109.8 269.2 1.7 5. BD ( 1) H 5 - N 7 67.4 330.1 -- -- -- 114.3 150.2 1.7 6. BD ( 1) H 6 - N 7 67.7 208.1 -- -- -- 114.0 28.0 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 0.52 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 1.99084 -0.33984 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99084 -0.33984 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99084 -0.33984 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67484 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67484 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67484 60(g) 7. BD ( 1) N 7 - B 8 1.99380 -0.59805 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26067 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58891 60(g) 10. RY*( 1) H 1 0.00014 0.83243 11. RY*( 2) H 1 0.00001 2.33179 12. RY*( 3) H 1 0.00000 2.92100 13. RY*( 4) H 1 0.00001 2.28704 14. RY*( 1) H 2 0.00014 0.83242 15. RY*( 2) H 2 0.00001 2.77124 16. RY*( 3) H 2 0.00001 2.45968 17. RY*( 4) H 2 0.00001 2.30891 18. RY*( 1) H 3 0.00014 0.83242 19. RY*( 2) H 3 0.00001 2.75477 20. RY*( 3) H 3 0.00001 2.47414 21. RY*( 4) H 3 0.00001 2.31091 22. RY*( 1) H 4 0.00119 0.71997 23. RY*( 2) H 4 0.00022 2.29808 24. RY*( 3) H 4 0.00021 2.15141 25. RY*( 4) H 4 0.00001 2.96048 26. RY*( 1) H 5 0.00119 0.71996 27. RY*( 2) H 5 0.00022 2.29808 28. RY*( 3) H 5 0.00021 2.15142 29. RY*( 4) H 5 0.00001 2.96048 30. RY*( 1) H 6 0.00119 0.71996 31. RY*( 2) H 6 0.00022 2.29808 32. RY*( 3) H 6 0.00021 2.15142 33. RY*( 4) H 6 0.00001 2.96048 34. RY*( 1) N 7 0.00047 1.25797 35. RY*( 2) N 7 0.00032 2.28901 36. RY*( 3) N 7 0.00032 2.28900 37. RY*( 4) N 7 0.00003 0.95468 38. RY*( 5) N 7 0.00000 3.82333 39. RY*( 6) N 7 0.00000 2.25315 40. RY*( 7) N 7 0.00000 0.76435 41. RY*( 8) N 7 0.00000 0.76439 42. RY*( 9) N 7 0.00000 2.25317 43. RY*( 10) N 7 0.00000 2.29923 44. RY*( 1) B 8 0.00100 0.54829 45. RY*( 2) B 8 0.00100 0.54829 46. RY*( 3) B 8 0.00067 0.60747 47. RY*( 4) B 8 0.00002 0.82437 48. RY*( 5) B 8 0.00000 3.51440 49. RY*( 6) B 8 0.00000 1.94019 50. RY*( 7) B 8 0.00000 1.64315 51. RY*( 8) B 8 0.00000 1.62874 52. RY*( 9) B 8 0.00000 1.95620 53. RY*( 10) B 8 0.00000 1.83448 54. BD*( 1) H 1 - B 8 0.00206 0.48722 55. BD*( 1) H 2 - B 8 0.00206 0.48722 56. BD*( 1) H 3 - B 8 0.00206 0.48722 57. BD*( 1) H 4 - N 7 0.00813 0.41822 58. BD*( 1) H 5 - N 7 0.00813 0.41822 59. BD*( 1) H 6 - N 7 0.00813 0.41822 60. BD*( 1) N 7 - B 8 0.00525 0.26780 ------------------------------- Total Lewis 17.95496 ( 99.7498%) Valence non-Lewis 0.03583 ( 0.1991%) 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 --- -1.8806 0.0004 0.0007 0.0008 5.8284 6.3699 Low frequencies --- 263.3965 632.9709 638.5079 Diagonal vibrational polarizability: 2.5456513 2.5519480 5.0166971 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 -- 263.3965 632.9709 638.5079 Red. masses -- 1.0078 5.0018 1.0452 Frc consts -- 0.0412 1.1807 0.2511 IR Inten -- 0.0000 14.0078 3.5468 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.01 0.00 0.00 -0.05 -0.29 -0.15 0.02 -0.07 2 1 0.18 -0.32 0.02 0.03 0.00 -0.29 -0.12 0.03 -0.36 3 1 0.19 0.31 -0.02 -0.03 0.00 -0.29 -0.12 0.03 0.43 4 1 -0.45 0.01 0.00 0.00 0.02 0.36 -0.21 0.03 -0.09 5 1 0.23 0.38 -0.02 0.00 0.02 0.36 -0.18 0.05 0.54 6 1 0.22 -0.39 0.02 0.00 0.02 0.36 -0.18 0.03 -0.46 7 7 0.00 0.00 0.00 0.00 0.02 0.36 0.05 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.02 -0.48 0.03 0.00 0.00 4 5 6 A A A Frequencies -- 638.5632 1069.1753 1069.2154 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8990 0.8990 IR Inten -- 3.5480 40.5157 40.5116 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.08 0.46 -0.17 0.00 -0.06 -0.02 -0.01 0.63 2 1 0.00 -0.15 -0.28 -0.07 0.04 -0.51 0.05 -0.15 -0.36 3 1 -0.04 -0.15 -0.16 -0.07 -0.01 0.57 -0.06 -0.15 -0.25 4 1 -0.04 -0.14 0.59 0.13 -0.01 0.04 0.01 0.05 -0.45 5 1 -0.05 -0.21 -0.20 0.08 -0.01 -0.41 0.03 0.12 0.18 6 1 -0.01 -0.22 -0.36 0.08 -0.02 0.37 -0.02 0.12 0.25 7 7 0.01 0.05 0.00 -0.10 0.01 0.00 -0.01 -0.10 0.01 8 5 0.00 0.03 0.00 0.13 -0.02 0.00 0.02 0.13 -0.01 7 8 9 A A A Frequencies -- 1196.2330 1203.5554 1203.5701 Red. masses -- 1.1451 1.0607 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9576 3.4639 3.4706 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.15 0.55 0.73 -0.04 0.06 -0.16 -0.11 0.28 2 1 0.15 0.11 0.54 0.00 -0.28 -0.25 -0.38 0.60 -0.12 3 1 -0.15 0.11 0.54 0.17 0.49 0.19 0.36 0.42 -0.21 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.01 -0.11 -0.07 -0.01 0.00 0.01 -0.07 0.00 10 11 12 A A A Frequencies -- 1328.8857 1676.0358 1676.0635 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2269 1.7470 1.7471 IR Inten -- 113.6246 27.5630 27.5651 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 4 1 0.00 -0.18 0.54 -0.05 -0.13 0.29 0.75 -0.02 0.02 5 1 -0.18 0.14 0.53 0.39 0.49 -0.18 0.10 0.43 0.22 6 1 0.18 0.13 0.53 -0.38 0.54 -0.16 0.05 -0.37 -0.24 7 7 0.00 -0.01 -0.11 0.00 -0.06 0.00 -0.06 0.00 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 -- 2471.9766 2532.0698 2532.0842 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2039 231.2491 231.2363 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.56 0.12 -0.02 -0.01 0.00 0.01 0.79 0.17 2 1 -0.49 -0.26 0.16 0.59 0.32 -0.20 0.35 0.18 -0.12 3 1 0.48 -0.28 0.16 0.58 -0.35 0.21 -0.34 0.18 -0.12 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 -0.01 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 0.00 0.00 0.00 -0.10 0.01 16 17 18 A A A Frequencies -- 3464.1018 3581.1374 3581.1462 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5107 27.9531 27.9537 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.56 0.15 -0.02 -0.06 -0.02 0.01 0.77 0.24 5 1 0.47 -0.27 0.19 0.58 -0.34 0.27 -0.29 0.15 -0.13 6 1 -0.48 -0.26 0.19 0.55 0.30 -0.25 0.38 0.19 -0.17 7 7 0.00 0.00 -0.04 -0.08 0.01 0.00 -0.01 -0.08 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 -- 24.55632 103.08801 103.08802 X -0.00260 0.00000 1.00000 Y 0.05086 0.99871 0.00013 Z 0.99870 -0.05086 0.00259 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49396 17.50680 17.50680 Zero-point vibrational energy 183977.8 (Joules/Mol) 43.97175 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.97 910.70 918.67 918.75 1538.30 (Kelvin) 1538.36 1721.11 1731.65 1731.67 1911.97 2411.44 2411.48 3556.62 3643.08 3643.10 4984.06 5152.45 5152.46 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150771 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.013 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.607 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378554D-21 -21.421872 -49.325684 Total V=0 0.645071D+11 10.809608 24.890042 Vib (Bot) 0.962162D-32 -32.016752 -73.721296 Vib (Bot) 1 0.736174D+00 -0.133020 -0.306289 Vib (V=0) 0.163956D+01 0.214728 0.494430 Vib (V=0) 1 0.138992D+01 0.142989 0.329244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001029 -0.000000877 -0.000000074 2 1 -0.000000309 0.000000226 0.000000601 3 1 -0.000000482 0.000000162 -0.000000630 4 1 -0.000001352 0.000000608 -0.000000119 5 1 -0.000001735 -0.000000343 0.000000738 6 1 -0.000001544 -0.000000230 -0.000001119 7 7 0.000002891 -0.000000040 0.000000475 8 5 0.000003560 0.000000494 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001192 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 --- 0.00265 0.01755 0.01756 0.04251 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14021 Eigenvalues --- 0.14022 0.19817 0.30463 0.50868 0.50869 Eigenvalues --- 0.61220 0.94785 0.94786 Angle between quadratic step and forces= 45.94 degrees. Linear search not attempted -- first point. TrRot= 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34605 0.00000 0.00000 0.00000 0.00000 -2.34605 Y1 -2.20751 0.00000 0.00000 0.00000 0.00000 -2.20751 Z1 -0.14609 0.00000 0.00000 0.00001 0.00001 -0.14608 X2 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 Y2 0.97724 0.00000 0.00000 0.00000 0.00000 0.97724 Z2 1.98480 0.00000 0.00000 0.00000 0.00000 1.98480 X3 -2.34605 0.00000 0.00000 0.00001 0.00001 -2.34604 Y3 1.23027 0.00000 0.00000 -0.00001 -0.00001 1.23026 Z3 -1.83871 0.00000 0.00000 -0.00001 -0.00001 -1.83872 X4 2.07209 0.00000 0.00000 -0.00002 -0.00002 2.07207 Y4 1.79259 0.00000 0.00000 0.00001 0.00001 1.79260 Z4 0.11863 0.00000 0.00000 0.00001 0.00001 0.11864 X5 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07208 Y5 -0.99903 0.00000 0.00000 -0.00001 -0.00001 -0.99904 Z5 1.49311 0.00000 0.00000 0.00001 0.00001 1.49312 X6 2.07210 0.00000 0.00000 -0.00002 -0.00002 2.07208 Y6 -0.79356 0.00000 0.00000 0.00001 0.00001 -0.79355 Z6 -1.61174 0.00000 0.00000 -0.00001 -0.00001 -1.61175 X7 1.38162 0.00000 0.00000 0.00000 0.00001 1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.76990 0.00000 0.00000 0.00002 0.00002 -1.76987 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.084952D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BD316|04- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||BH3NH3 FREQ||0,1|H,-1.241477,-1.168164,-0.0773 07|H,-1.241478,0.517132,1.050313|H,-1.241477,0.651032,-0.973006|H,1.09 6504,0.948598,0.062775|H,1.09651,-0.528662,0.790121|H,1.096508,-0.4199 33,-0.852896|N,0.731123,0.,0.|B,-0.93659,-0.000001,0.||Version=EM64W-G 09RevD.01|State=1-A|HF=-83.2246892|RMSD=3.862e-009|RMSF=1.192e-006|Zer oPoint=0.0700734|Thermal=0.0739177|Dipole=2.1892993,0.0000003,0.|Dipol eDeriv=-0.1963895,0.0138558,0.0009167,-0.087833,-0.403783,-0.0198055,- 0.0058127,-0.0198064,-0.105806,-0.1963905,-0.0061354,-0.0124645,0.0388 833,-0.1631507,-0.1191283,0.0789725,-0.1191255,-0.3464534,-0.1963907,- 0.007723,0.0115478,0.0489523,-0.1974575,0.138935,-0.0731595,0.1389329, -0.3121483,0.1661515,-0.0603854,-0.0039957,-0.0371694,0.1721049,-0.002 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2,-0.00000073,0.39558218||0.00000103,0.00000088,0.00000007,0.00000031, -0.00000023,-0.00000060,0.00000048,-0.00000016,0.00000063,0.00000135,- 0.00000061,0.00000012,0.00000173,0.00000034,-0.00000074,0.00000154,0.0 0000023,0.00000112,-0.00000289,0.00000004,-0.00000048,-0.00000356,-0.0 0000049,-0.00000013|||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 14:06:22 2018.