Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11644. 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 23-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hsm_NH3BH3_631_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; ------------------- hsm_NH3BH3_631_freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.09695 0.58878 0.74631 H 1.09695 -0.94071 0.13675 H 1.09695 0.35193 -0.88305 H -1.24139 -0.72519 -0.91919 H -1.2414 -0.43345 1.08763 H -1.2414 1.15864 -0.16844 N 0.73134 0. 0. B -0.93721 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 1.096950 0.588779 0.746306 2 1 0 1.096950 -0.940710 0.136745 3 1 0 1.096949 0.351930 -0.883052 4 1 0 -1.241391 -0.725190 -0.919191 5 1 0 -1.241397 -0.433451 1.087625 6 1 0 -1.241399 1.158638 -0.168436 7 7 0 0.731341 0.000001 0.000000 8 5 0 -0.937209 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646481 0.000000 3 H 1.646483 1.646482 0.000000 4 H 3.157251 2.574740 2.574748 0.000000 5 H 2.574746 2.574753 3.157254 2.027911 0.000000 6 H 2.574756 3.157257 2.574748 2.027915 2.027914 7 N 1.018480 1.018482 1.018481 2.294011 2.294015 8 B 2.245314 2.245315 2.245314 1.209686 1.209685 6 7 8 6 H 0.000000 7 N 2.294017 0.000000 8 B 1.209688 1.668550 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 0.790109 0.400531 -1.149885 2 1 0 0.032051 -1.053185 -0.998353 3 1 0 -0.854619 0.328235 -1.126419 4 1 0 -0.974224 -0.504145 1.307131 5 1 0 1.051524 -0.415079 1.278234 6 1 0 -0.040570 1.286358 1.120501 7 7 0 -0.007213 -0.072096 -0.727743 8 5 0 0.009244 0.092392 0.932598 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911855 17.4949157 17.4949098 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 40.4354453672 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=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) = -83.2246866760 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 1.12D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.99D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.29D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.03D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -- -14.41332 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18554 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95673 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44151 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63681 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41332 -6.67459 -0.94736 -0.54779 -0.54779 1 1 H 1S 0.00022 0.00012 0.13834 0.24640 0.11994 2 2S -0.00040 0.00134 0.01202 0.13901 0.06767 3 3PX 0.00007 -0.00011 -0.01551 -0.00415 -0.00931 4 3PY 0.00004 -0.00005 -0.00936 -0.00839 0.00728 5 3PZ -0.00004 0.00023 0.00639 0.00678 0.00225 6 2 H 1S 0.00022 0.00012 0.13834 -0.01933 -0.27336 7 2S -0.00040 0.00134 0.01202 -0.01091 -0.15422 8 3PX 0.00000 0.00000 -0.00078 0.01216 -0.00050 9 3PY -0.00008 0.00015 0.01888 -0.00017 -0.00995 10 3PZ -0.00002 0.00021 0.00345 -0.00057 -0.00557 11 3 H 1S 0.00022 0.00012 0.13834 -0.22707 0.15342 12 2S -0.00040 0.00134 0.01202 -0.12811 0.08656 13 3PX -0.00007 0.00012 0.01644 -0.00379 0.00933 14 3PY 0.00003 -0.00004 -0.00796 0.00904 0.00687 15 3PZ -0.00003 0.00023 0.00593 -0.00631 0.00291 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01816 -0.00884 17 2S 0.00008 0.00507 0.00792 -0.01739 -0.00847 18 3PX 0.00001 0.00025 0.00112 -0.00012 -0.00060 19 3PY 0.00001 0.00015 0.00064 -0.00050 0.00061 20 3PZ 0.00002 -0.00011 -0.00091 0.00059 0.00021 21 5 H 1S 0.00004 -0.00063 0.00783 0.01673 -0.01131 22 2S 0.00008 0.00507 0.00792 0.01603 -0.01083 23 3PX -0.00001 -0.00026 -0.00120 -0.00010 0.00057 24 3PY 0.00001 0.00013 0.00053 0.00057 0.00058 25 3PZ 0.00002 -0.00011 -0.00088 -0.00055 0.00027 26 6 H 1S 0.00004 -0.00063 0.00783 0.00142 0.02014 27 2S 0.00008 0.00507 0.00792 0.00136 0.01930 28 3PX 0.00000 0.00001 0.00005 0.00091 -0.00005 29 3PY -0.00001 -0.00030 -0.00141 0.00000 -0.00050 30 3PZ 0.00002 -0.00007 -0.00070 -0.00005 -0.00054 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42798 0.00000 0.00000 33 2PX -0.00001 0.00000 -0.00063 0.49150 -0.05713 34 2PY -0.00008 -0.00004 -0.00631 0.05638 0.48918 35 2PZ -0.00085 -0.00036 -0.06372 -0.01046 -0.04790 36 3S 0.00450 0.00153 0.43477 0.00000 -0.00001 37 3PX 0.00000 0.00002 -0.00021 0.25137 -0.02922 38 3PY 0.00003 0.00017 -0.00206 0.02883 0.25018 39 3PZ 0.00033 0.00170 -0.02077 -0.00535 -0.02450 40 4XX -0.00828 -0.00020 -0.00880 -0.00057 0.01246 41 4YY -0.00828 -0.00020 -0.00879 -0.00016 -0.01559 42 4ZZ -0.00846 -0.00058 -0.00782 0.00074 0.00313 43 4XY 0.00000 0.00000 0.00000 0.01235 0.00030 44 4XZ 0.00000 0.00000 0.00001 -0.02065 0.00209 45 4YZ -0.00002 -0.00004 0.00011 -0.00233 -0.01756 46 8 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 47 2S -0.00017 0.05631 0.03779 0.00000 0.00000 48 2PX 0.00000 -0.00001 -0.00041 0.04707 -0.00547 49 2PY -0.00002 -0.00014 -0.00409 0.00540 0.04685 50 2PZ -0.00021 -0.00145 -0.04125 -0.00100 -0.00459 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00009 -0.00178 0.00021 53 3PY 0.00002 0.00013 0.00092 -0.00020 -0.00178 54 3PZ 0.00024 0.00134 0.00929 0.00004 0.00017 55 4XX 0.00000 -0.00921 -0.00342 -0.00011 -0.00077 56 4YY 0.00000 -0.00921 -0.00326 -0.00016 -0.00045 57 4ZZ 0.00046 -0.00924 0.01325 0.00026 0.00122 58 4XY 0.00000 0.00000 0.00002 -0.00163 -0.00001 59 4XZ 0.00001 0.00000 0.00019 -0.00711 0.00085 60 4YZ 0.00005 0.00000 0.00191 -0.00080 -0.00719 6 7 8 9 10 O O O O V Eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 0.02817 1 1 H 1S -0.06597 -0.04115 -0.05193 -0.04111 -0.06475 2 2S -0.03291 -0.06125 -0.05463 -0.04324 -0.84312 3 3PX 0.00524 0.00258 0.00132 -0.00014 -0.01000 4 3PY 0.00408 0.00256 -0.00026 0.00164 -0.00613 5 3PZ 0.00777 0.00973 0.00179 0.00125 0.00314 6 2 H 1S -0.06597 -0.04116 0.06157 -0.02442 -0.06475 7 2S -0.03291 -0.06126 0.06476 -0.02569 -0.84311 8 3PX 0.00036 0.00023 -0.00070 -0.00157 -0.00051 9 3PY -0.00528 -0.00194 0.00078 -0.00039 0.01207 10 3PZ 0.00875 0.01020 -0.00218 0.00089 0.00124 11 3 H 1S -0.06597 -0.04115 -0.00963 0.06553 -0.06475 12 2S -0.03291 -0.06126 -0.01013 0.06893 -0.84314 13 3PX -0.00535 -0.00251 -0.00092 0.00082 0.01059 14 3PY 0.00362 0.00233 -0.00140 -0.00094 -0.00522 15 3PZ 0.00792 0.00980 0.00048 -0.00216 0.00285 16 4 H 1S 0.10031 -0.13718 -0.21320 -0.16874 0.01757 17 2S 0.07605 -0.14659 -0.24940 -0.19740 -0.10514 18 3PX 0.00614 -0.00505 -0.00547 -0.00060 0.00145 19 3PY 0.00363 -0.00327 0.00086 -0.00512 0.00135 20 3PZ -0.00339 -0.00029 0.00387 0.00360 0.00448 21 5 H 1S 0.10031 -0.13718 -0.03954 0.26901 0.01757 22 2S 0.07605 -0.14659 -0.04626 0.31469 -0.10514 23 3PX -0.00653 0.00531 0.00320 -0.00460 -0.00143 24 3PY 0.00307 -0.00281 0.00444 0.00275 0.00122 25 3PZ -0.00321 -0.00044 0.00025 -0.00514 0.00452 26 6 H 1S 0.10031 -0.13718 0.25274 -0.10026 0.01757 27 2S 0.07604 -0.14660 0.29565 -0.11728 -0.10513 28 3PX 0.00030 -0.00028 0.00219 0.00496 0.00012 29 3PY -0.00757 0.00589 -0.00553 0.00245 -0.00120 30 3PZ -0.00222 -0.00124 -0.00409 0.00154 0.00474 31 7 N 1S -0.01264 -0.05037 0.00000 0.00000 -0.13142 32 2S 0.02580 0.12075 0.00000 0.00000 0.19933 33 2PX 0.00386 0.00375 -0.02347 -0.06795 -0.00158 34 2PY 0.03853 0.03750 -0.06759 0.02342 -0.01581 35 2PZ 0.38893 0.37848 0.00693 -0.00164 -0.15963 36 3S 0.05285 0.22915 0.00000 0.00000 1.77354 37 3PX 0.00243 0.00253 -0.00761 -0.02203 -0.00298 38 3PY 0.02429 0.02526 -0.02191 0.00759 -0.02970 39 3PZ 0.24517 0.25503 0.00225 -0.00053 -0.29987 40 4XX -0.00143 0.00034 -0.00485 0.00275 -0.04114 41 4YY -0.00139 0.00023 0.00745 -0.00335 -0.04102 42 4ZZ 0.00286 -0.01045 -0.00259 0.00059 -0.02868 43 4XY 0.00001 -0.00001 -0.00221 -0.00426 0.00001 44 4XZ 0.00005 -0.00012 0.00548 0.01545 0.00014 45 4YZ 0.00049 -0.00123 0.01416 -0.00477 0.00143 46 8 B 1S -0.16048 0.09549 0.00000 0.00000 -0.01379 47 2S 0.24189 -0.16414 0.00000 0.00000 0.01919 48 2PX -0.00073 -0.00232 0.12222 0.35390 0.00117 49 2PY -0.00729 -0.02315 0.35207 -0.12198 0.01166 50 2PZ -0.07357 -0.23366 -0.03609 0.00858 0.11766 51 3S 0.15364 -0.13988 0.00001 -0.00001 0.21195 52 3PX -0.00013 -0.00049 0.05130 0.14853 0.00220 53 3PY -0.00125 -0.00493 0.14777 -0.05120 0.02205 54 3PZ -0.01263 -0.04980 -0.01515 0.00360 0.22270 55 4XX -0.00310 -0.01770 -0.01870 0.00956 -0.00123 56 4YY -0.00297 -0.01723 0.01953 -0.00967 -0.00127 57 4ZZ 0.01011 0.03116 -0.00083 0.00011 -0.00565 58 4XY 0.00002 0.00006 -0.01061 -0.02101 -0.00001 59 4XZ 0.00015 0.00056 0.00322 0.00762 -0.00005 60 4YZ 0.00151 0.00559 0.00349 -0.00063 -0.00051 11 12 13 14 15 V V V V V Eigenvalues -- 0.10589 0.10589 0.18554 0.22071 0.22071 1 1 H 1S -0.10521 -0.09036 0.04228 -0.04973 0.02188 2 2S -1.19275 -1.02433 0.43328 -0.09506 0.04183 3 3PX -0.00005 -0.00583 0.00177 -0.00091 -0.00044 4 3PY -0.00591 0.00395 0.00149 0.00166 0.00058 5 3PZ 0.00494 0.00340 0.00385 0.01683 -0.00753 6 2 H 1S -0.02565 0.13630 0.04228 0.00591 -0.05401 7 2S -0.29073 1.54510 0.43326 0.01129 -0.10326 8 3PX 0.00798 0.00166 0.00013 -0.00143 -0.00002 9 3PY 0.00131 -0.00500 -0.00165 -0.00037 0.00279 10 3PZ 0.00085 -0.00516 0.00418 -0.00197 0.01818 11 3 H 1S 0.13086 -0.04594 0.04228 0.04382 0.03212 12 2S 1.48346 -0.52077 0.43327 0.08377 0.06139 13 3PX -0.00268 0.00492 -0.00178 -0.00125 -0.00010 14 3PY 0.00386 0.00628 0.00134 -0.00185 0.00021 15 3PZ -0.00577 0.00123 0.00391 -0.01477 -0.01099 16 4 H 1S 0.00549 0.00472 -0.04537 0.09530 -0.04194 17 2S -0.02105 -0.01808 -0.31368 1.73517 -0.76364 18 3PX -0.00099 0.00068 0.00341 0.00372 0.00852 19 3PY 0.00128 -0.00129 0.00339 -0.00583 -0.01325 20 3PZ 0.00262 0.00247 0.01291 0.00069 0.00116 21 5 H 1S -0.00683 0.00240 -0.04537 -0.08397 -0.06156 22 2S 0.02618 -0.00919 -0.31369 -1.52897 -1.12087 23 3PX -0.00071 -0.00080 -0.00333 0.00467 -0.00643 24 3PY -0.00078 -0.00174 0.00309 0.00901 -0.01229 25 3PZ -0.00331 0.00137 0.01301 -0.00107 0.00118 26 6 H 1S 0.00134 -0.00712 -0.04536 -0.01133 0.10350 27 2S -0.00512 0.02728 -0.31357 -0.20627 1.88459 28 3PX -0.00211 -0.00041 0.00031 0.01714 0.00188 29 3PY 0.00005 -0.00077 -0.00257 0.00075 0.00013 30 3PZ 0.00068 -0.00346 0.01353 -0.00026 0.00013 31 7 N 1S 0.00000 0.00000 -0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 0.04948 0.00000 0.00000 33 2PX 0.41054 0.05822 0.00329 -0.00535 -0.00083 34 2PY -0.05834 0.40851 0.03292 -0.00082 0.00532 35 2PZ 0.00171 -0.04104 0.33224 0.00013 -0.00053 36 3S 0.00001 -0.00001 0.17801 0.00000 -0.00001 37 3PX 0.98901 0.14025 0.00791 -0.19103 -0.02968 38 3PY -0.14053 0.98410 0.07906 -0.02935 0.19014 39 3PZ 0.00412 -0.09889 0.79800 0.00480 -0.01857 40 4XX 0.00343 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0.00000 0.00024 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 H 1S 0.50810 2 2S 0.16571 3 3PX 0.01056 4 3PY 0.00651 5 3PZ 0.00691 6 2 H 1S 0.50810 7 2S 0.16572 8 3PX 0.00418 9 3PY 0.01367 10 3PZ 0.00612 11 3 H 1S 0.50810 12 2S 0.16572 13 3PX 0.01136 14 3PY 0.00586 15 3PZ 0.00675 16 4 H 1S 0.52257 17 2S 0.58876 18 3PX 0.00288 19 3PY 0.00168 20 3PZ 0.00105 21 5 H 1S 0.52257 22 2S 0.58876 23 3PX 0.00312 24 3PY 0.00151 25 3PZ 0.00099 26 6 H 1S 0.52257 27 2S 0.58875 28 3PX 0.00108 29 3PY 0.00384 30 3PZ 0.00070 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80881 34 2PY 0.80991 35 2PZ 0.92191 36 3S 0.84755 37 3PX 0.43252 38 3PY 0.43387 39 3PZ 0.57166 40 4XX -0.01098 41 4YY -0.00976 42 4ZZ -0.01296 43 4XY 0.00348 44 4XZ 0.00920 45 4YZ 0.00677 46 8 B 1S 1.99158 47 2S 0.51496 48 2PX 0.60252 49 2PY 0.59975 50 2PZ 0.31776 51 3S 0.33502 52 3PX 0.25511 53 3PY 0.25307 54 3PZ 0.04489 55 4XX 0.01264 56 4YY 0.01299 57 4ZZ 0.00871 58 4XY 0.00880 59 4XZ 0.00357 60 4YZ 0.00272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419003 -0.021365 -0.021365 0.003400 -0.001437 -0.001436 2 H -0.021365 0.419006 -0.021366 -0.001437 -0.001436 0.003400 3 H -0.021365 -0.021366 0.419005 -0.001437 0.003400 -0.001436 4 H 0.003400 -0.001437 -0.001437 0.766677 -0.020045 -0.020045 5 H -0.001437 -0.001436 0.003400 -0.020045 0.766681 -0.020045 6 H -0.001436 0.003400 -0.001436 -0.020045 -0.020045 0.766667 7 N 0.338502 0.338500 0.338501 -0.027558 -0.027557 -0.027560 8 B -0.017510 -0.017511 -0.017510 0.417387 0.417385 0.417391 7 8 1 H 0.338502 -0.017510 2 H 0.338500 -0.017511 3 H 0.338501 -0.017510 4 H -0.027558 0.417387 5 H -0.027557 0.417385 6 H -0.027560 0.417391 7 N 6.476204 0.182680 8 B 0.182680 3.581781 Mulliken charges: 1 1 H 0.302210 2 H 0.302210 3 H 0.302209 4 H -0.116943 5 H -0.116945 6 H -0.116936 7 N -0.591711 8 B 0.035907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314917 8 B -0.314917 APT charges: 1 1 H 0.180543 2 H 0.180536 3 H 0.180543 4 H -0.235327 5 H -0.235334 6 H -0.235310 7 N -0.363475 8 B 0.527825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178146 8 B -0.178146 Electronic spatial extent (au): = 117.9515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0549 Y= -0.5484 Z= -5.5352 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5739 YY= -15.5790 ZZ= -16.0989 XY= -0.0005 XZ= -0.0052 YZ= -0.0520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1767 YY= 0.1716 ZZ= -0.3483 XY= -0.0005 XZ= -0.0052 YZ= -0.0520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4544 YYY= -3.9450 ZZZ= -18.3530 XYY= 0.1301 XXY= 0.7693 XXZ= -8.2183 XZZ= -0.0169 YZZ= -0.2349 YYZ= -7.8564 XYZ= -0.0306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2872 YYYY= -34.6876 ZZZZ= -106.0091 XXXY= -0.0477 XXXZ= -0.2487 YYYX= -0.0583 YYYZ= -2.8192 ZZZX= -0.3624 ZZZY= -3.5249 XXYY= -11.7012 XXZZ= -23.2538 YYZZ= -23.6667 XXYZ= -1.9475 YYXZ= -0.2186 ZZXY= 0.0238 N-N= 4.043544536720D+01 E-N=-2.729590293656D+02 KE= 8.236778881341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413325 21.956803 2 O -6.674594 10.799435 3 O -0.947356 1.854118 4 O -0.547793 1.348012 5 O -0.547792 1.348013 6 O -0.503739 1.215929 7 O -0.346771 1.214822 8 O -0.267080 0.723380 9 O -0.267080 0.723382 10 V 0.028173 1.063302 11 V 0.105889 1.056009 12 V 0.105890 1.056016 13 V 0.185536 1.079147 14 V 0.220707 0.666315 15 V 0.220708 0.666310 16 V 0.249615 1.207038 17 V 0.454909 1.389412 18 V 0.454910 1.389407 19 V 0.478585 1.641357 20 V 0.652876 1.724089 21 V 0.652878 1.724087 22 V 0.668719 2.060922 23 V 0.788817 2.227486 24 V 0.801453 2.818105 25 V 0.801454 2.818101 26 V 0.887405 2.303593 27 V 0.956734 2.076655 28 V 0.956734 2.076653 29 V 0.999533 2.325238 30 V 1.185023 2.115900 31 V 1.185023 2.115899 32 V 1.441509 2.589448 33 V 1.548958 2.505597 34 V 1.548959 2.505596 35 V 1.660701 2.851527 36 V 1.760827 2.730265 37 V 1.760832 2.730268 38 V 2.005338 2.906729 39 V 2.086510 2.772351 40 V 2.181255 3.442332 41 V 2.181257 3.442332 42 V 2.270476 3.109831 43 V 2.270477 3.109831 44 V 2.294317 3.614229 45 V 2.443369 3.301951 46 V 2.443371 3.301951 47 V 2.447661 3.173994 48 V 2.691869 3.490308 49 V 2.691871 3.490309 50 V 2.724927 3.722332 51 V 2.906721 3.974293 52 V 2.906721 3.974294 53 V 3.040930 4.392906 54 V 3.163751 5.630108 55 V 3.219272 4.594702 56 V 3.219275 4.594713 57 V 3.402076 5.213055 58 V 3.402080 5.213059 59 V 3.636813 7.739136 60 V 4.113428 9.217202 Total kinetic energy from orbitals= 8.236778881341D+01 Exact polarizability: 24.103 -0.001 24.091 -0.011 -0.114 22.961 Approx polarizability: 31.233 -0.005 31.185 -0.048 -0.480 26.385 ******************************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: hsm_NH3BH3_631_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) 0.56158 0.09991 2 H 1 S Ryd( 2S) 0.00110 0.55193 3 H 1 px Ryd( 2p) 0.00046 2.73210 4 H 1 py Ryd( 2p) 0.00031 2.45096 5 H 1 pz Ryd( 2p) 0.00031 2.40505 6 H 2 S Val( 1S) 0.56158 0.09990 7 H 2 S Ryd( 2S) 0.00110 0.55193 8 H 2 px Ryd( 2p) 0.00022 2.29908 9 H 2 py Ryd( 2p) 0.00057 2.95388 10 H 2 pz Ryd( 2p) 0.00030 2.33515 11 H 3 S Val( 1S) 0.56158 0.09990 12 H 3 S Ryd( 2S) 0.00110 0.55193 13 H 3 px Ryd( 2p) 0.00049 2.78814 14 H 3 py Ryd( 2p) 0.00029 2.40780 15 H 3 pz Ryd( 2p) 0.00031 2.39218 16 H 4 S Val( 1S) 1.05830 0.04398 17 H 4 S Ryd( 2S) 0.00014 0.80205 18 H 4 px Ryd( 2p) 0.00021 2.73556 19 H 4 py Ryd( 2p) 0.00008 2.47857 20 H 4 pz Ryd( 2p) 0.00010 2.35820 21 H 5 S Val( 1S) 1.05830 0.04398 22 H 5 S Ryd( 2S) 0.00014 0.80205 23 H 5 px Ryd( 2p) 0.00023 2.78583 24 H 5 py Ryd( 2p) 0.00006 2.43772 25 H 5 pz Ryd( 2p) 0.00009 2.34879 26 H 6 S Val( 1S) 1.05830 0.04398 27 H 6 S Ryd( 2S) 0.00014 0.80205 28 H 6 px Ryd( 2p) 0.00002 2.33282 29 H 6 py Ryd( 2p) 0.00031 2.92979 30 H 6 pz Ryd( 2p) 0.00006 2.30971 31 N 7 S Cor( 1S) 1.99973 -14.26079 32 N 7 S Val( 2S) 1.43850 -0.67172 33 N 7 S Ryd( 3S) 0.00104 1.39030 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44425 -0.27984 36 N 7 px Ryd( 3p) 0.00047 0.76243 37 N 7 py Val( 2p) 1.44601 -0.28004 38 N 7 py Ryd( 3p) 0.00049 0.76279 39 N 7 pz Val( 2p) 1.62531 -0.30085 40 N 7 pz Ryd( 3p) 0.00335 0.79971 41 N 7 dxy Ryd( 3d) 0.00019 2.32935 42 N 7 dxz Ryd( 3d) 0.00121 2.21937 43 N 7 dyz Ryd( 3d) 0.00097 2.11562 44 N 7 dx2y2 Ryd( 3d) 0.00040 2.44079 45 N 7 dz2 Ryd( 3d) 0.00007 2.29574 46 B 8 S Cor( 1S) 1.99948 -6.58892 47 B 8 S Val( 2S) 0.85102 0.04295 48 B 8 S Ryd( 3S) 0.00019 0.80539 49 B 8 S Ryd( 4S) 0.00001 3.57273 50 B 8 px Val( 2p) 0.95387 0.11569 51 B 8 px Ryd( 3p) 0.00097 0.44943 52 B 8 py Val( 2p) 0.94859 0.11550 53 B 8 py Ryd( 3p) 0.00098 0.44976 54 B 8 pz Val( 2p) 0.41036 0.09590 55 B 8 pz Ryd( 3p) 0.00132 0.48298 56 B 8 dxy Ryd( 3d) 0.00089 1.95065 57 B 8 dxz Ryd( 3d) 0.00012 1.73685 58 B 8 dyz Ryd( 3d) 0.00010 1.68218 59 B 8 dx2y2 Ryd( 3d) 0.00095 2.01420 60 B 8 dz2 Ryd( 3d) 0.00139 1.93174 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43623 0.00000 0.56158 0.00219 0.56377 H 2 0.43623 0.00000 0.56158 0.00219 0.56377 H 3 0.43623 0.00000 0.56158 0.00219 0.56377 H 4 -0.05882 0.00000 1.05830 0.00052 1.05882 H 5 -0.05882 0.00000 1.05830 0.00052 1.05882 H 6 -0.05882 0.00000 1.05830 0.00052 1.05882 N 7 -0.96199 1.99973 5.95406 0.00820 7.96199 B 8 -0.17023 1.99948 3.16385 0.00690 5.17023 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) H 1 - N 7 ( 27.86%) 0.5279* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0262 -0.0162 0.0067 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6842 0.0123 0.4028 0.0074 -0.3918 -0.0054 0.0085 -0.0177 -0.0104 0.0057 0.0001 2. (1.99649) BD ( 1) H 2 - N 7 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0014 -0.0315 -0.0018 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0334 -0.0006 0.8451 0.0150 0.2617 0.0031 0.0009 0.0007 -0.0180 0.0132 0.0053 3. (1.99649) BD ( 1) H 3 - N 7 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0277 0.0138 -0.0060 ( 72.14%) 0.8493* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7278 0.0130 -0.3408 -0.0063 0.3717 0.0050 0.0076 -0.0184 0.0086 -0.0076 0.0008 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0136 0.0079 -0.0089 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.6853 0.0060 -0.4144 0.0052 0.2748 0.0149 0.0225 -0.0060 -0.0039 0.0109 -0.0151 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0145 0.0067 -0.0085 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7266 -0.0060 -0.3523 0.0047 0.2546 0.0151 -0.0203 0.0051 -0.0028 0.0148 -0.0154 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0007 -0.0169 -0.0064 ( 46.87%) 0.6846* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.0346 0.0005 0.8336 -0.0054 0.1447 0.0160 -0.0023 0.0000 -0.0012 -0.0254 -0.0160 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9050* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0079 -0.0004 0.0792 -0.0043 0.7991 -0.0433 0.0000 0.0000 -0.0004 0.0000 -0.0024 ( 18.11%) 0.4255* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 -0.0090 -0.0003 -0.0905 -0.0026 -0.9132 -0.0258 0.0001 0.0009 0.0086 -0.0004 0.0499 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0378 -0.0512 -0.2902 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5385 0.8390 -0.0776 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1261 0.1671 0.9316 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0048 0.0122 -0.2968 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9989 0.0439 -0.0142 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0155 -0.0446 0.9537 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0339 -0.0480 -0.2913 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4604 0.8829 -0.0919 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1137 0.1566 0.9350 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0307 -0.0324 -0.1364 23. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 24. (0.00001) RY*( 3) H 4 s( 0.11%)p99.99( 99.89%) 25. (0.00001) RY*( 4) H 4 s( 1.87%)p52.42( 98.13%) 26. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0296 -0.0297 -0.1373 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.09%)p99.99( 99.91%) 29. (0.00001) RY*( 4) H 5 s( 1.89%)p51.79( 98.11%) 30. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0030 0.0209 -0.1420 31. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 32. (0.00002) RY*( 3) H 6 s( 1.89%)p51.90( 98.11%) 33. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 34. (0.00048) RY*( 1) N 7 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0314 -0.0003 -0.0060 -0.0035 -0.0605 -0.0348 -0.6109 -0.0003 -0.0026 -0.0261 0.0013 -0.1514 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0556 0.0001 0.0003 -0.0003 -0.0006 -0.1214 0.9898 0.0092 0.0370 -0.0181 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0004 0.0256 0.0554 -0.0025 -0.0055 -0.0190 -0.0023 0.9334 -0.3130 -0.1635 37. (0.00003) RY*( 4) N 7 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)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( 0.58%)d52.67( 97.56%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0011 -0.0001 -0.0096 0.1011 -0.2544 -0.0029 -0.0190 0.0046 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.47%)d 0.08( 7.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0132 0.9568 -0.0013 -0.0947 0.0143 -0.0021 -0.2265 0.1490 0.0403 46. (0.00066) RY*( 3) B 8 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 0.0005 -0.0095 0.0046 -0.0952 0.0466 -0.9613 0.0004 0.0036 0.0365 -0.0018 0.2117 47. (0.00002) RY*( 4) B 8 s( 99.00%)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( 1.20%)d82.00( 98.80%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.41%)d14.59( 93.59%) 51. (0.00000) RY*( 8) B 8 s( 0.02%)p99.99( 5.40%)d99.99( 94.58%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 2.24%)d43.74( 97.76%) 53. (0.00000) RY*(10) B 8 s( 0.73%)p 6.97( 5.08%)d99.99( 94.19%) 54. (0.00811) BD*( 1) H 1 - N 7 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0262 -0.0162 0.0067 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6842 0.0123 0.4028 0.0074 -0.3918 -0.0054 0.0085 -0.0177 -0.0104 0.0057 0.0001 55. (0.00811) BD*( 1) H 2 - N 7 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0014 -0.0315 -0.0018 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0334 -0.0006 0.8451 0.0150 0.2617 0.0031 0.0009 0.0007 -0.0180 0.0132 0.0053 56. (0.00811) BD*( 1) H 3 - N 7 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0277 0.0138 -0.0060 ( 27.86%) -0.5279* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7278 0.0130 -0.3408 -0.0063 0.3717 0.0050 0.0076 -0.0184 0.0086 -0.0076 0.0008 57. (0.00205) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0136 -0.0079 0.0089 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.6853 -0.0060 0.4144 -0.0052 -0.2748 -0.0149 -0.0225 0.0060 0.0039 -0.0109 0.0151 58. (0.00205) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0145 -0.0067 0.0085 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.7266 0.0060 0.3523 -0.0047 -0.2546 -0.0151 0.0203 -0.0051 0.0028 -0.0148 0.0154 59. (0.00205) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0007 0.0169 0.0064 ( 53.13%) -0.7289* B 8 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.0346 -0.0005 -0.8336 0.0054 -0.1447 -0.0160 0.0023 0.0000 0.0012 0.0254 0.0160 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.11%) 0.4255* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 -0.0079 0.0004 -0.0792 0.0043 -0.7991 0.0433 0.0000 0.0000 0.0004 0.0000 0.0024 ( 81.89%) -0.9050* B 8 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0090 0.0003 0.0905 0.0026 0.9132 0.0258 -0.0001 -0.0009 -0.0086 0.0004 -0.0499 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 65.5 210.7 -- -- -- 116.2 30.5 1.7 2. BD ( 1) H 2 - N 7 74.6 92.3 -- -- -- 107.1 272.3 1.7 3. BD ( 1) H 3 - N 7 67.0 334.7 -- -- -- 114.7 154.9 1.7 4. BD ( 1) H 4 - B 8 108.0 31.2 -- -- -- 69.9 211.1 2.0 5. BD ( 1) H 5 - B 8 106.6 154.0 -- -- -- 71.4 334.2 2.0 6. BD ( 1) H 6 - B 8 98.9 272.4 -- -- -- 79.0 92.4 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.034 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99649 -0.67478 60(g) 2. BD ( 1) H 2 - N 7 1.99649 -0.67478 60(g),45(v) 3. BD ( 1) H 3 - N 7 1.99649 -0.67478 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33992 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33992 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33992 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59763 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26066 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58899 60(g) 10. RY*( 1) H 1 0.00119 0.72010 11. RY*( 2) H 1 0.00022 2.29803 12. RY*( 3) H 1 0.00021 2.15139 13. RY*( 4) H 1 0.00001 2.96040 14. RY*( 1) H 2 0.00119 0.72010 15. RY*( 2) H 2 0.00022 2.29802 16. RY*( 3) H 2 0.00021 2.15139 17. RY*( 4) H 2 0.00001 2.96040 18. RY*( 1) H 3 0.00119 0.72010 19. RY*( 2) H 3 0.00022 2.29803 20. RY*( 3) H 3 0.00021 2.15139 21. RY*( 4) H 3 0.00001 2.96040 22. RY*( 1) H 4 0.00014 0.83263 23. RY*( 2) H 4 0.00001 2.73717 24. RY*( 3) H 4 0.00001 2.47982 25. RY*( 4) H 4 0.00001 2.32256 26. RY*( 1) H 5 0.00014 0.83262 27. RY*( 2) H 5 0.00001 2.78788 28. RY*( 3) H 5 0.00001 2.43821 29. RY*( 4) H 5 0.00001 2.31347 30. RY*( 1) H 6 0.00014 0.83264 31. RY*( 2) H 6 0.00001 2.33179 32. RY*( 3) H 6 0.00002 2.31874 33. RY*( 4) H 6 0.00000 2.88902 34. RY*( 1) N 7 0.00048 1.25745 35. RY*( 2) N 7 0.00032 2.28917 36. RY*( 3) N 7 0.00032 2.28916 37. RY*( 4) N 7 0.00003 0.95552 38. RY*( 5) N 7 0.00000 3.82248 39. RY*( 6) N 7 0.00000 2.25301 40. RY*( 7) N 7 0.00000 0.76430 41. RY*( 8) N 7 0.00000 0.76450 42. RY*( 9) N 7 0.00000 2.25308 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54794 45. RY*( 2) B 8 0.00100 0.54793 46. RY*( 3) B 8 0.00066 0.60750 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51433 49. RY*( 6) B 8 0.00000 1.92752 50. RY*( 7) B 8 0.00000 1.65547 51. RY*( 8) B 8 0.00000 1.62419 52. RY*( 9) B 8 0.00000 1.96570 53. RY*( 10) B 8 0.00000 1.83024 54. BD*( 1) H 1 - N 7 0.00811 0.41827 55. BD*( 1) H 2 - N 7 0.00811 0.41827 56. BD*( 1) H 3 - N 7 0.00811 0.41827 57. BD*( 1) H 4 - B 8 0.00205 0.48727 58. BD*( 1) H 5 - B 8 0.00205 0.48727 59. BD*( 1) H 6 - B 8 0.00205 0.48727 60. BD*( 1) N 7 - B 8 0.00525 0.26733 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -25.5743 -13.3444 0.0008 0.0009 0.0012 10.9831 Low frequencies --- 262.9367 631.1057 637.2215 Diagonal vibrational polarizability: 2.5466529 2.5724321 5.0207395 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 -- 262.9362 631.1057 637.2214 Red. masses -- 1.0078 5.0091 1.0453 Frc consts -- 0.0411 1.1755 0.2501 IR Inten -- 0.0000 14.1854 3.5557 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.38 0.03 0.01 0.04 0.37 0.07 -0.21 -0.12 2 1 -0.45 -0.02 0.01 0.00 0.04 0.34 0.07 -0.11 0.58 3 1 0.21 0.40 -0.04 0.00 0.04 0.36 0.04 -0.23 -0.40 4 1 0.20 -0.31 0.03 0.02 -0.01 -0.28 0.06 -0.15 -0.10 5 1 0.17 0.32 -0.03 -0.03 -0.01 -0.28 0.02 -0.16 -0.31 6 1 -0.36 -0.02 0.00 0.00 -0.06 -0.30 0.05 -0.06 0.45 7 7 0.00 0.00 0.00 0.00 0.03 0.36 -0.01 0.04 0.00 8 5 0.00 0.00 0.00 0.00 -0.05 -0.48 -0.01 0.03 -0.01 4 5 6 A A A Frequencies -- 637.9806 1068.2354 1068.6095 Red. masses -- 1.0452 1.3341 1.3337 Frc consts -- 0.2506 0.8970 0.8973 IR Inten -- 3.5569 40.5027 40.4518 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.10 0.56 -0.05 0.12 0.09 -0.08 -0.05 -0.43 2 1 0.20 0.04 -0.17 -0.04 0.02 -0.43 -0.12 -0.01 0.13 3 1 0.17 0.04 -0.42 0.00 0.13 0.31 -0.08 -0.03 0.31 4 1 0.11 0.07 0.44 0.08 -0.16 -0.13 0.06 0.05 0.61 5 1 0.11 0.03 -0.33 -0.03 -0.16 -0.45 0.08 0.05 -0.44 6 1 0.14 0.02 -0.13 0.05 0.02 0.60 0.16 0.00 -0.18 7 7 -0.04 -0.01 0.00 0.03 -0.10 0.01 0.10 0.03 0.00 8 5 -0.03 -0.01 0.00 -0.04 0.13 -0.01 -0.13 -0.04 0.01 7 8 9 A A A Frequencies -- 1195.2865 1203.1005 1203.4107 Red. masses -- 1.1444 1.0612 1.0612 Frc consts -- 0.9633 0.9050 0.9054 IR Inten -- 108.7026 3.7927 3.6229 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 2 1 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.02 3 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.02 4 1 0.13 0.17 0.52 -0.17 -0.04 -0.30 -0.39 0.63 -0.04 5 1 -0.13 0.17 0.53 0.28 0.64 0.02 0.25 0.18 -0.30 6 1 0.03 -0.12 0.58 0.61 -0.03 0.14 -0.44 -0.10 0.22 7 7 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 8 5 0.00 -0.02 -0.11 -0.06 -0.04 0.01 0.05 -0.06 0.01 10 11 12 A A A Frequencies -- 1328.4867 1675.8613 1676.1915 Red. masses -- 1.1790 1.0556 1.0556 Frc consts -- 1.2260 1.7467 1.7474 IR Inten -- 113.5452 27.5489 27.5551 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.17 0.52 -0.16 -0.05 -0.28 -0.39 0.63 -0.03 2 1 0.02 -0.16 0.55 0.62 -0.04 0.16 -0.42 -0.12 0.25 3 1 -0.18 0.15 0.52 0.26 0.64 0.05 0.26 0.19 -0.28 4 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 7 7 0.00 -0.01 -0.11 -0.05 -0.04 0.00 0.04 -0.05 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2472.3067 2532.6835 2532.7314 Red. masses -- 1.0217 1.1177 1.1176 Frc consts -- 3.6796 4.2241 4.2241 IR Inten -- 67.0256 231.1931 231.1431 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 4 1 -0.47 -0.28 0.18 0.05 0.05 -0.02 0.66 0.40 -0.26 5 1 0.50 -0.24 0.17 0.64 -0.30 0.22 0.29 -0.15 0.10 6 1 -0.02 0.57 0.09 0.02 -0.65 -0.11 -0.03 0.46 0.08 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 -0.06 0.08 -0.01 -0.08 -0.06 0.01 16 17 18 A A A Frequencies -- 3463.8095 3580.6617 3580.7545 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2599 8.2497 8.2501 IR Inten -- 2.5115 27.8835 27.8840 Atom AN X Y Z X Y Z X Y Z 1 1 -0.46 -0.28 0.21 0.16 0.07 -0.07 0.62 0.37 -0.32 2 1 -0.02 0.56 0.13 -0.03 0.75 0.20 -0.02 0.23 0.06 3 1 0.49 -0.23 0.20 -0.50 0.22 -0.22 0.46 -0.23 0.21 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.04 0.03 -0.08 0.01 -0.08 -0.03 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55725 103.15804 103.15807 X 0.00986 0.00000 0.99995 Y 0.09858 0.99513 -0.00097 Z 0.99508 -0.09859 -0.00982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52702 0.83962 0.83962 Rotational constants (GHZ): 73.49119 17.49492 17.49491 Zero-point vibrational energy 183934.1 (Joules/Mol) 43.96129 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.31 908.02 916.82 917.91 1536.95 (Kelvin) 1537.49 1719.75 1730.99 1731.44 1911.39 2411.19 2411.66 3557.09 3643.96 3644.03 4983.64 5151.77 5151.90 Zero-point correction= 0.070057 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046554 Sum of electronic and zero-point Energies= -83.154630 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.025 59.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.598 6.063 3.121 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.386266D-21 -21.413113 -49.305516 Total V=0 0.646697D+11 10.810701 24.892559 Vib (Bot) 0.981079D-32 -32.008296 -73.701825 Vib (Bot) 1 0.737631D+00 -0.132161 -0.304311 Vib (V=0) 0.164255D+01 0.215518 0.496249 Vib (V=0) 1 0.139112D+01 0.143365 0.330111 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578681D+04 3.762439 8.663337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039254 0.000005879 0.000001189 2 1 -0.000027629 -0.000001404 0.000001606 3 1 -0.000037360 0.000001949 -0.000002844 4 1 -0.000039332 -0.000013246 -0.000013310 5 1 -0.000044221 -0.000003490 0.000016504 6 1 -0.000051456 0.000017785 -0.000004399 7 7 -0.000034192 -0.000000738 0.000000461 8 5 0.000273446 -0.000006736 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273446 RMS 0.000060161 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 --- 0.00264 0.01748 0.01752 0.04242 0.05827 Eigenvalues --- 0.05830 0.08899 0.08903 0.12339 0.14017 Eigenvalues --- 0.14023 0.19783 0.30395 0.50890 0.50897 Eigenvalues --- 0.61188 0.94752 0.94759 Angle between quadratic step and forces= 37.06 degrees. Linear search not attempted -- first point. TrRot= 0.000152 -0.000011 0.000003 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07294 -0.00004 0.00000 -0.00078 -0.00063 2.07230 Y1 1.11263 0.00001 0.00000 0.00003 0.00001 1.11265 Z1 1.41031 0.00000 0.00000 0.00015 0.00015 1.41046 X2 2.07294 -0.00003 0.00000 -0.00057 -0.00042 2.07251 Y2 -1.77768 0.00000 0.00000 -0.00015 -0.00016 -1.77785 Z2 0.25841 0.00000 0.00000 -0.00008 -0.00008 0.25833 X3 2.07293 -0.00004 0.00000 -0.00082 -0.00067 2.07227 Y3 0.66505 0.00000 0.00000 0.00013 0.00012 0.66517 Z3 -1.66873 0.00000 0.00000 -0.00011 -0.00010 -1.66883 X4 -2.34589 -0.00004 0.00000 0.00001 0.00016 -2.34573 Y4 -1.37041 -0.00001 0.00000 0.00010 0.00009 -1.37032 Z4 -1.73702 -0.00001 0.00000 0.00015 0.00015 -1.73687 X5 -2.34590 -0.00004 0.00000 -0.00010 0.00005 -2.34585 Y5 -0.81910 0.00000 0.00000 0.00020 0.00019 -0.81891 Z5 2.05531 0.00002 0.00000 -0.00013 -0.00012 2.05519 X6 -2.34590 -0.00005 0.00000 -0.00003 0.00013 -2.34578 Y6 2.18951 0.00002 0.00000 -0.00017 -0.00017 2.18933 Z6 -0.31830 0.00000 0.00000 -0.00003 -0.00002 -0.31832 X7 1.38203 -0.00003 0.00000 -0.00028 -0.00013 1.38191 Y7 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00006 Z7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X8 -1.77107 0.00027 0.00000 0.00135 0.00151 -1.76956 Y8 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 Z8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001506 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-2.270675D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HM101 7|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||hsm_NH3BH3_631_freq||0,1|H,1.09695,0.588779,0.746306|H,1.09695,-0 .94071,0.136745|H,1.096949,0.35193,-0.883052|H,-1.241391,-0.72519,-0.9 19191|H,-1.241397,-0.433451,1.087625|H,-1.241399,1.158638,-0.168436|N, 0.731341,0.000001,0.|B,-0.937209,0.,0.||Version=EM64W-G09RevD.01|State =1-A|HF=-83.2246867|RMSD=3.402e-009|RMSF=6.016e-005|ZeroPoint=0.070056 8|Thermal=0.0739038|Dipole=2.1884827,0.0000021,-0.0000006|DipoleDeriv= 0.1660101,-0.0375061,-0.0475785,-0.0230576,0.1915344,-0.0155395,-0.029 2305,-0.0155345,0.1840832,0.1660091,0.0599497,-0.0087225,0.0368648,0.1 724809,0.0045456,-0.0053604,0.0045542,0.203117,0.1660134,-0.0224156,0. 0562736,-0.0137809,0.1994157,0.0109802,0.0345904,0.0109887,0.1762007,- 0.1964614,0.0087229,0.0110144,-0.0544536,-0.2197978,-0.1461009,-0.0690 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116,0.39581119||0.00003925,-0.00000588,-0.00000119,0.00002763,0.000001 40,-0.00000161,0.00003736,-0.00000195,0.00000284,0.00003933,0.00001325 ,0.00001331,0.00004422,0.00000349,-0.00001650,0.00005146,-0.00001779,0 .00000440,0.00003419,0.00000074,-0.00000046,-0.00027345,0.00000674,-0. 00000079|||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:44:03 2019.