Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1200. 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 21-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh3817\Course work\YEAR 2 Labs\MO Labs\NH3BH3_op.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- NH3BH3 freq_new --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17078 -0.02166 H -1.24175 0.56664 1.02476 H -1.24175 0.60415 -1.0031 H 1.09679 0.9506 0.01758 H 1.0968 -0.49052 0.81445 H 1.0968 -0.46007 -0.83203 B -0.9368 0. 0. N 0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170783 -0.021656 2 1 0 -1.241748 0.566639 1.024756 3 1 0 -1.241750 0.604149 -1.003098 4 1 0 1.096789 0.950601 0.017580 5 1 0 1.096802 -0.490521 0.814448 6 1 0 1.096800 -0.460070 -0.832030 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575002 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210040 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018604 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002758 1.150429 1.260820 2 1 0 -1.014975 -0.603714 1.232273 3 1 0 1.013221 -0.607901 1.231659 4 1 0 -0.002260 -0.932620 -1.112255 5 1 0 -0.822691 0.495023 -1.088597 6 1 0 0.824065 0.491628 -1.089095 7 5 0 0.000253 -0.015384 0.936672 8 7 0 -0.000197 0.012011 -0.731167 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686020 17.4993013 17.4992902 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 40.4349839811 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246895991 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.03D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-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= 4.00D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45500 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.00510 0.01953 2 2S 0.00008 0.00507 0.00792 -0.00488 0.01872 3 3PX 0.00000 0.00000 0.00000 0.00088 0.00023 4 3PY -0.00001 -0.00029 -0.00133 0.00011 -0.00042 5 3PZ 0.00002 -0.00010 -0.00085 0.00015 -0.00058 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01437 -0.01418 7 2S 0.00008 0.00507 0.00792 -0.01377 -0.01359 8 3PX 0.00001 0.00026 0.00116 0.00004 -0.00059 9 3PY 0.00001 0.00015 0.00068 -0.00072 0.00040 10 3PZ 0.00002 -0.00009 -0.00082 0.00041 0.00042 11 3 H 1S 0.00004 -0.00063 0.00783 0.01946 -0.00535 12 2S 0.00008 0.00507 0.00792 0.01865 -0.00513 13 3PX -0.00001 -0.00026 -0.00116 -0.00025 0.00054 14 3PY 0.00001 0.00015 0.00069 0.00043 0.00070 15 3PZ 0.00002 -0.00009 -0.00082 -0.00057 0.00017 16 4 H 1S 0.00022 0.00012 0.13830 0.06919 -0.26515 17 2S -0.00040 0.00134 0.01201 0.03903 -0.14958 18 3PX 0.00000 0.00000 0.00004 0.01178 0.00305 19 3PY -0.00008 0.00013 0.01837 0.00231 -0.00895 20 3PZ -0.00003 0.00023 0.00558 0.00169 -0.00648 21 5 H 1S 0.00022 0.00012 0.13830 -0.26422 0.07265 22 2S -0.00040 0.00134 0.01201 -0.14906 0.04098 23 3PX -0.00007 0.00011 0.01597 -0.00618 0.00804 24 3PY 0.00004 -0.00007 -0.00935 0.00742 0.00888 25 3PZ -0.00003 0.00023 0.00512 -0.00618 0.00188 26 6 H 1S 0.00022 0.00012 0.13830 0.19503 0.19250 27 2S -0.00040 0.00134 0.01201 0.11002 0.10859 28 3PX 0.00007 -0.00011 -0.01601 -0.00151 -0.01001 29 3PY 0.00004 -0.00007 -0.00928 -0.01081 0.00416 30 3PZ -0.00003 0.00023 0.00513 0.00448 0.00467 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00001 0.04585 0.01207 34 2PY 0.00000 0.00002 0.00068 -0.01207 0.04585 35 2PZ -0.00021 -0.00146 -0.04151 -0.00021 0.00075 36 3S -0.00073 -0.02600 -0.01980 0.00000 -0.00001 37 3PX 0.00000 0.00000 0.00000 -0.00175 -0.00046 38 3PY 0.00000 -0.00002 -0.00015 0.00046 -0.00175 39 3PZ 0.00024 0.00134 0.00934 0.00001 -0.00003 40 4XX 0.00000 -0.00921 -0.00343 0.00019 -0.00076 41 4YY 0.00000 -0.00921 -0.00342 -0.00025 0.00096 42 4ZZ 0.00046 -0.00924 0.01343 0.00006 -0.00020 43 4XY 0.00000 0.00000 0.00000 -0.00076 -0.00020 44 4XZ 0.00000 0.00000 0.00001 -0.00707 -0.00186 45 4YZ -0.00001 0.00000 -0.00032 0.00185 -0.00704 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00002 0.47854 0.12593 49 2PY 0.00001 0.00001 0.00105 -0.12591 0.47847 50 2PZ -0.00085 -0.00036 -0.06393 -0.00219 0.00781 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.24477 0.06441 53 3PY -0.00001 -0.00003 0.00034 -0.06440 0.24474 54 3PZ 0.00033 0.00170 -0.02085 -0.00112 0.00400 55 4XX -0.00828 -0.00020 -0.00880 -0.00310 0.01203 56 4YY -0.00828 -0.00020 -0.00880 0.00295 -0.01150 57 4ZZ -0.00847 -0.00058 -0.00782 0.00015 -0.00054 58 4XY 0.00000 0.00000 0.00000 0.01421 0.00364 59 4XZ 0.00000 0.00000 0.00000 -0.01858 -0.00490 60 4YZ 0.00000 0.00001 -0.00002 0.00500 -0.01903 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.26753 0.04837 0.01760 2 2S 0.07595 -0.14668 0.31304 0.05659 -0.10497 3 3PX -0.00002 0.00001 -0.00098 0.00533 0.00000 4 3PY -0.00727 0.00600 -0.00541 -0.00099 -0.00174 5 3PZ -0.00307 -0.00055 -0.00496 -0.00090 0.00457 6 2 H 1S 0.10019 -0.13724 -0.09188 -0.25587 0.01760 7 2S 0.07595 -0.14668 -0.10750 -0.29939 -0.10497 8 3PX 0.00634 -0.00519 -0.00418 -0.00364 0.00145 9 3PY 0.00369 -0.00297 0.00346 -0.00428 0.00076 10 3PZ -0.00290 -0.00070 0.00173 0.00459 0.00461 11 3 H 1S 0.10019 -0.13725 -0.17565 0.20750 0.01760 12 2S 0.07595 -0.14668 -0.20553 0.24280 -0.10497 13 3PX -0.00633 0.00518 0.00520 -0.00193 -0.00144 14 3PY 0.00372 -0.00299 0.00172 0.00523 0.00076 15 3PZ -0.00289 -0.00070 0.00323 -0.00369 0.00461 16 4 H 1S -0.06602 -0.04112 0.06519 0.01179 -0.06482 17 2S -0.03296 -0.06123 0.06861 0.01240 -0.84306 18 3PX -0.00001 0.00000 0.00031 -0.00169 0.00003 19 3PY -0.00626 -0.00310 0.00112 0.00021 0.01186 20 3PZ 0.00809 0.00990 -0.00221 -0.00040 0.00261 21 5 H 1S -0.06601 -0.04112 -0.04280 0.05057 -0.06482 22 2S -0.03295 -0.06124 -0.04505 0.05321 -0.84307 23 3PX -0.00529 -0.00254 -0.00127 0.00017 0.01030 24 3PY 0.00294 0.00131 -0.00080 -0.00135 -0.00601 25 3PZ 0.00824 0.00997 0.00145 -0.00175 0.00231 26 6 H 1S -0.06601 -0.04112 -0.02239 -0.06235 -0.06482 27 2S -0.03295 -0.06123 -0.02356 -0.06562 -0.84307 28 3PX 0.00531 0.00255 0.00113 0.00061 -0.01032 29 3PY 0.00292 0.00130 -0.00123 0.00098 -0.00597 30 3PZ 0.00824 0.00997 0.00074 0.00214 0.00232 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00002 -0.00006 -0.06584 0.36852 0.00003 34 2PY 0.00122 0.00386 0.36847 0.06583 -0.00194 35 2PZ -0.07407 -0.23491 0.00607 0.00098 0.11810 36 3S 0.15364 -0.13997 -0.00001 0.00000 0.21157 37 3PX 0.00000 -0.00001 -0.02766 0.15482 0.00006 38 3PY 0.00021 0.00082 0.15480 0.02766 -0.00367 39 3PZ -0.01271 -0.04996 0.00255 0.00041 0.22364 40 4XX -0.00312 -0.01772 -0.02064 -0.00382 -0.00123 41 4YY -0.00312 -0.01770 0.02047 0.00379 -0.00123 42 4ZZ 0.01028 0.03162 0.00017 0.00003 -0.00569 43 4XY 0.00000 0.00000 0.00443 -0.02393 0.00000 44 4XZ 0.00000 0.00002 -0.00097 0.00548 0.00000 45 4YZ -0.00025 -0.00094 0.00626 0.00113 0.00008 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX 0.00010 0.00010 0.01264 -0.07076 -0.00004 49 2PY -0.00641 -0.00624 -0.07075 -0.01264 0.00263 50 2PZ 0.39110 0.38001 -0.00116 -0.00019 -0.16050 51 3S 0.05279 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00007 0.00007 0.00410 -0.02296 -0.00008 53 3PY -0.00404 -0.00420 -0.02296 -0.00410 0.00495 54 3PZ 0.24648 0.25600 -0.00038 -0.00006 -0.30130 55 4XX -0.00144 0.00033 -0.00545 -0.00100 -0.04114 56 4YY -0.00143 0.00033 0.00500 0.00093 -0.04114 57 4ZZ 0.00291 -0.01054 0.00045 0.00007 -0.02854 58 4XY 0.00000 0.00000 0.00121 -0.00655 0.00000 59 4XZ 0.00000 0.00000 -0.00277 0.01551 0.00000 60 4YZ -0.00008 0.00021 0.01571 0.00281 -0.00024 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S -0.00727 0.00068 -0.04528 0.10413 0.00333 2 2S 0.02713 -0.00253 -0.31446 1.89338 0.06048 3 3PX -0.00020 -0.00214 0.00000 -0.00055 0.01724 4 3PY -0.00035 0.00004 -0.00412 0.00004 -0.00003 5 3PZ -0.00357 0.00033 0.01315 0.00017 0.00000 6 2 H 1S 0.00422 0.00595 -0.04528 -0.05495 0.08852 7 2S -0.01576 -0.02222 -0.31444 -0.99921 1.60954 8 3PX 0.00067 -0.00091 0.00339 0.00732 0.00450 9 3PY -0.00168 0.00086 0.00173 -0.01269 -0.00790 10 3PZ 0.00204 0.00294 0.01325 -0.00030 0.00001 11 3 H 1S 0.00305 -0.00663 -0.04528 -0.04919 -0.09185 12 2S -0.01137 0.02475 -0.31443 -0.89445 -1.67004 13 3PX -0.00083 -0.00078 -0.00338 -0.00764 0.00405 14 3PY -0.00180 -0.00054 0.00174 -0.01314 0.00706 15 3PZ 0.00147 -0.00326 0.01325 -0.00029 -0.00004 16 4 H 1S 0.13817 -0.01290 0.04232 -0.05438 -0.00174 17 2S 1.56502 -0.14609 0.43320 -0.10325 -0.00329 18 3PX 0.00075 0.00813 0.00000 0.00005 -0.00143 19 3PY -0.00452 0.00040 -0.00212 0.00069 0.00002 20 3PZ -0.00577 0.00054 0.00396 0.01848 0.00059 21 5 H 1S -0.05791 0.12610 0.04232 0.02569 0.04796 22 2S -0.65599 1.42841 0.43321 0.04877 0.09106 23 3PX 0.00539 -0.00193 -0.00177 0.00022 -0.00110 24 3PY 0.00541 0.00514 0.00096 0.00147 0.00012 25 3PZ 0.00247 -0.00511 0.00401 -0.00870 -0.01629 26 6 H 1S -0.08025 -0.11320 0.04232 0.02869 -0.04622 27 2S -0.90904 -1.28231 0.43321 0.05448 -0.08776 28 3PX -0.00564 -0.00092 0.00178 -0.00015 -0.00110 29 3PY 0.00439 -0.00605 0.00096 0.00147 -0.00003 30 3PZ 0.00338 0.00456 0.00401 -0.00972 0.01570 31 7 B 1S 0.00000 0.00000 0.03311 -0.00001 0.00000 32 2S 0.00000 0.00000 -0.02364 0.00001 0.00000 33 2PX 0.00308 0.03230 0.00010 -0.01030 0.30266 34 2PY 0.03230 -0.00308 -0.00592 -0.30262 -0.01029 35 2PZ 0.00054 -0.00006 0.36090 -0.00497 -0.00025 36 3S -0.00001 0.00000 -0.16973 0.00022 0.00001 37 3PX -0.01335 -0.13982 0.00036 -0.06437 1.89233 38 3PY -0.13981 0.01334 -0.02237 -1.89209 -0.06435 39 3PZ -0.00229 0.00026 1.36259 -0.03106 -0.00156 40 4XX -0.00412 0.00036 -0.01402 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2PY -0.00008 -0.00067 0.00000 0.00000 0.00001 35 2PZ -0.00049 -0.00452 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 37 3PX -0.00150 -0.00334 0.00000 -0.00001 0.00003 38 3PY -0.00054 -0.00119 -0.00001 -0.00001 0.00001 39 3PZ -0.00160 -0.00295 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00001 -0.00059 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00331 0.00113 0.00081 48 2PX 0.06379 0.02228 0.00080 0.00191 0.00078 49 2PY 0.02158 0.00756 0.00192 0.00020 0.00026 50 2PZ 0.01119 0.00497 0.00120 0.00040 0.00109 51 3S 0.03829 -0.01480 0.00210 0.00072 0.00074 52 3PX 0.05504 0.03075 -0.00007 0.00058 0.00024 53 3PY 0.01866 0.01048 0.00058 0.00059 0.00008 54 3PZ 0.01132 0.00897 0.00041 0.00013 0.00181 55 4XX 0.00058 0.00093 0.00000 -0.00009 -0.00001 56 4YY -0.00132 -0.00093 -0.00012 0.00000 -0.00002 57 4ZZ -0.00035 0.00031 -0.00004 -0.00001 0.00001 58 4XY 0.00187 0.00024 0.00002 -0.00002 0.00002 59 4XZ 0.00198 0.00026 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28473 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12486 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07331 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01535 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01635 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00001 50 2PZ -0.00022 0.00729 0.00000 0.00001 0.04448 51 3S 0.00025 -0.00444 0.00000 0.00001 0.04501 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00133 0.00002 54 3PZ -0.00273 0.01607 0.00000 0.00002 0.05579 55 4XX 0.00000 -0.00010 0.00000 -0.00001 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00099 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08853 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04947 39 3PZ 0.00000 0.00000 0.00000 0.00551 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00206 0.00000 0.00000 0.00656 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00978 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00226 0.00000 0.00000 0.00778 -0.00333 55 4XX -0.00003 0.00000 -0.00001 0.00007 0.00001 56 4YY -0.00003 0.00000 0.00001 0.00005 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00171 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00119 44 4XZ 0.00000 0.00000 0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00050 0.00743 0.00000 0.00000 0.00001 51 3S -0.00170 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00914 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50007 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60304 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13184 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20257 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 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 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12924 54 3PZ 0.00000 0.00000 0.00000 0.25348 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00008 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 0.00063 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00052 59 4XZ 0.00000 0.00000 0.00000 0.00123 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58890 3 3PX 0.00107 4 3PY 0.00360 5 3PZ 0.00094 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00300 9 3PY 0.00173 10 3PZ 0.00088 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00299 14 3PY 0.00174 15 3PZ 0.00088 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00416 19 3PY 0.01315 20 3PZ 0.00666 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01095 24 3PY 0.00649 25 3PZ 0.00653 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01098 29 3PY 0.00646 30 3PZ 0.00653 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60225 35 2PZ 0.31537 36 3S 0.33513 37 3PX 0.25532 38 3PY 0.25526 39 3PZ 0.04278 40 4XX 0.01262 41 4YY 0.01249 42 4ZZ 0.00903 43 4XY 0.00970 44 4XZ 0.00269 45 4YZ 0.00294 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80881 50 2PZ 0.92300 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43261 54 3PZ 0.57283 55 4XX -0.01099 56 4YY -0.01118 57 4ZZ -0.01309 58 4XY 0.00478 59 4XZ 0.00793 60 4YZ 0.00830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766728 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766720 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766719 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417339 0.417342 0.417343 -0.017534 -0.017535 -0.017535 8 N -0.027545 -0.027546 -0.027546 0.338485 0.338483 0.338483 7 8 1 H 0.417339 -0.027545 2 H 0.417342 -0.027546 3 H 0.417343 -0.027546 4 H -0.017534 0.338485 5 H -0.017535 0.338483 6 H -0.017535 0.338483 7 B 3.582068 0.182847 8 N 0.182847 6.475932 Mulliken charges: 1 1 H -0.116969 2 H -0.116961 3 H -0.116961 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035664 8 N -0.591594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315227 8 N 0.315227 APT charges: 1 1 H -0.235375 2 H -0.235401 3 H -0.235400 4 H 0.180584 5 H 0.180585 6 H 0.180585 7 B 0.527746 8 N -0.363322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178431 8 N 0.178431 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 0.0914 Z= -5.5644 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5752 ZZ= -16.1081 XY= 0.0000 XZ= -0.0001 YZ= 0.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1776 ZZ= -0.3553 XY= 0.0000 XZ= -0.0001 YZ= 0.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0033 YYY= -1.1917 ZZZ= -18.3928 XYY= -0.0120 XXY= 1.7247 XXZ= -8.0815 XZZ= -0.0006 YZZ= 0.0353 YYZ= -8.1322 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.3674 ZZZZ= -106.7033 XXXY= -0.0004 XXXZ= -0.0146 YYYX= 0.0001 YYYZ= 1.3788 ZZZX= -0.0097 ZZZY= 0.5942 XXYY= -11.4096 XXZZ= -23.5458 YYZZ= -23.4976 XXYZ= -0.5853 YYXZ= 0.0016 ZZXY= 0.0006 N-N= 4.043498398110D+01 E-N=-2.729565387397D+02 KE= 8.236638726592D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547839 1.347936 6 O -0.503768 1.216546 7 O -0.346819 1.213963 8 O -0.266989 0.723205 9 O -0.266989 0.723205 10 V 0.028116 1.063504 11 V 0.105802 1.056161 12 V 0.105802 1.056160 13 V 0.185679 1.078833 14 V 0.220634 0.666554 15 V 0.220635 0.666551 16 V 0.249557 1.207400 17 V 0.455004 1.389706 18 V 0.455004 1.389706 19 V 0.478555 1.641502 20 V 0.652938 1.724204 21 V 0.652939 1.724199 22 V 0.668621 2.060985 23 V 0.788716 2.228201 24 V 0.801332 2.818007 25 V 0.801333 2.818013 26 V 0.887373 2.302777 27 V 0.956545 2.076314 28 V 0.956546 2.076312 29 V 0.999419 2.325141 30 V 1.184978 2.115827 31 V 1.184980 2.115830 32 V 1.441472 2.589151 33 V 1.549008 2.505684 34 V 1.549010 2.505684 35 V 1.660682 2.851516 36 V 1.760701 2.729964 37 V 1.760704 2.729966 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180920 3.442024 42 V 2.270283 3.109385 43 V 2.270285 3.109379 44 V 2.294350 3.614711 45 V 2.443094 3.301690 46 V 2.443095 3.301693 47 V 2.447990 3.174359 48 V 2.691518 3.490050 49 V 2.691520 3.490050 50 V 2.724470 3.721898 51 V 2.906413 3.974052 52 V 2.906418 3.974057 53 V 3.040190 4.391617 54 V 3.163382 5.630166 55 V 3.218765 4.592792 56 V 3.218766 4.592794 57 V 3.401670 5.212706 58 V 3.401672 5.212725 59 V 3.637073 7.738855 60 V 4.113346 9.217332 Total kinetic energy from orbitals= 8.236638726592D+01 Exact polarizability: 24.110 0.000 24.109 0.000 0.020 22.954 Approx polarizability: 31.244 0.000 31.243 -0.001 0.080 26.344 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 freq_new Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33161 4 H 1 py Ryd( 2p) 0.00028 2.89821 5 H 1 pz Ryd( 2p) 0.00009 2.34173 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.76166 9 H 2 py Ryd( 2p) 0.00008 2.47626 10 H 2 pz Ryd( 2p) 0.00008 2.33364 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00022 2.75976 14 H 3 py Ryd( 2p) 0.00009 2.47833 15 H 3 pz Ryd( 2p) 0.00008 2.33347 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29792 19 H 4 py Ryd( 2p) 0.00056 2.90688 20 H 4 pz Ryd( 2p) 0.00031 2.38273 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00048 2.75946 24 H 5 py Ryd( 2p) 0.00031 2.45700 25 H 5 pz Ryd( 2p) 0.00030 2.37109 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.76146 29 H 6 py Ryd( 2p) 0.00031 2.45477 30 H 6 pz Ryd( 2p) 0.00030 2.37133 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80500 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95377 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44953 39 B 7 pz Val( 2p) 0.40541 0.09576 40 B 7 pz Ryd( 3p) 0.00133 0.48329 41 B 7 dxy Ryd( 3d) 0.00093 1.98957 42 B 7 dxz Ryd( 3d) 0.00007 1.69816 43 B 7 dyz Ryd( 3d) 0.00009 1.70897 44 B 7 dx2y2 Ryd( 3d) 0.00092 1.97894 45 B 7 dz2 Ryd( 3d) 0.00143 1.93859 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44434 -0.27997 53 N 8 py Ryd( 3p) 0.00047 0.76248 54 N 8 pz Val( 2p) 1.62706 -0.30117 55 N 8 pz Ryd( 3p) 0.00337 0.79995 56 N 8 dxy Ryd( 3d) 0.00031 2.39657 57 N 8 dxz Ryd( 3d) 0.00110 2.15326 58 N 8 dyz Ryd( 3d) 0.00113 2.17197 59 N 8 dx2y2 Ryd( 3d) 0.00027 2.37797 60 N 8 dz2 Ryd( 3d) 0.00004 2.30061 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17048 1.99948 3.16409 0.00692 5.17048 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 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) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 -0.0161 -0.0083 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0017 0.0000 0.8122 -0.0072 0.2394 0.0153 0.0001 0.0000 0.0048 -0.0253 -0.0156 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 0.0082 -0.0079 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7075 0.0060 -0.4102 0.0032 0.2195 0.0155 0.0219 -0.0031 -0.0018 0.0127 -0.0158 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 0.0083 -0.0079 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7059 -0.0060 -0.4131 0.0032 0.2191 0.0155 -0.0221 0.0031 -0.0018 0.0125 -0.0158 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0001 -0.0311 -0.0054 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0018 0.0000 0.8103 0.0145 0.3568 0.0048 -0.0001 0.0000 -0.0201 0.0110 0.0015 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 0.0157 -0.0046 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7060 0.0126 -0.4151 -0.0074 0.3365 0.0044 0.0101 -0.0170 0.0100 -0.0055 0.0023 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 -0.0156 0.0046 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7075 0.0127 0.4121 0.0073 -0.3370 -0.0044 0.0101 -0.0171 -0.0099 0.0056 -0.0023 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0002 0.0000 0.0151 0.0004 -0.9174 -0.0261 0.0000 0.0000 -0.0014 0.0000 0.0507 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0002 0.0000 -0.0132 0.0007 0.8028 -0.0434 0.0000 0.0000 0.0001 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 0.0366 -0.1378 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.38( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0298 -0.0149 -0.1387 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 17. (0.00001) RY*( 4) H 2 s( 1.93%)p50.77( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 -0.0150 -0.1387 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 21. (0.00001) RY*( 4) H 3 s( 1.93%)p50.76( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 0.0463 -0.2934 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0021 -0.0003 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0000 -0.1540 0.9424 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0358 -0.0160 -0.2944 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.5018 0.8649 0.0138 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1194 0.0542 0.9458 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0361 -0.0158 -0.2944 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.4982 0.8669 0.0141 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1202 0.0537 0.9457 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0001 0.0000 -0.0003 0.1309 -0.2415 0.0000 0.0007 0.0001 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0133 0.9613 0.0002 0.0158 -0.0008 -0.0001 -0.2456 0.1229 -0.0070 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 -0.0003 -0.0008 0.0159 0.0470 -0.9659 0.0000 0.0001 -0.0061 -0.0001 0.2148 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.92%)d51.20( 98.08%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.73%)d16.46( 94.27%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.13%)d15.31( 93.87%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.51%)d65.11( 98.49%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.80( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 -0.0002 0.0006 0.0100 -0.0350 -0.6132 0.0000 -0.0001 0.0044 0.0000 -0.1534 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0561 0.0000 0.0000 0.0000 0.0000 -0.2364 0.9697 -0.0002 -0.0010 -0.0005 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.0561 0.0004 0.0009 0.0016 0.0004 0.9765 -0.2045 0.0277 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.74( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 0.0161 0.0083 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0017 0.0000 -0.8122 0.0072 -0.2394 -0.0153 -0.0001 0.0000 -0.0048 0.0253 0.0156 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 -0.0082 0.0079 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7075 -0.0060 0.4102 -0.0032 -0.2195 -0.0155 -0.0219 0.0031 0.0018 -0.0127 0.0158 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 -0.0083 0.0079 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7059 0.0060 0.4131 -0.0032 -0.2191 -0.0155 0.0221 -0.0031 0.0018 -0.0125 0.0158 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0001 -0.0311 -0.0054 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0018 0.0000 0.8103 0.0145 0.3568 0.0048 -0.0001 0.0000 -0.0201 0.0110 0.0015 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 0.0157 -0.0046 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7060 0.0126 -0.4151 -0.0074 0.3365 0.0044 0.0101 -0.0170 0.0100 -0.0055 0.0023 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 -0.0156 0.0046 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7075 0.0127 0.4121 0.0073 -0.3370 -0.0044 0.0101 -0.0171 -0.0099 0.0056 -0.0023 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0002 0.0000 0.0151 0.0004 -0.9174 -0.0261 0.0000 0.0000 -0.0014 0.0000 0.0507 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0002 0.0000 -0.0132 0.0007 0.8028 -0.0434 0.0000 0.0000 0.0001 0.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 105.5 269.9 -- -- -- 72.4 89.9 2.0 2. BD ( 1) H 2 - B 7 104.1 30.1 -- -- -- 73.8 210.1 2.0 3. BD ( 1) H 3 - B 7 104.1 149.7 -- -- -- 73.9 329.6 2.0 4. BD ( 1) H 4 - N 8 68.0 89.9 -- -- -- 113.7 269.9 1.7 5. BD ( 1) H 5 - N 8 69.5 329.6 -- -- -- 112.2 149.5 1.7 6. BD ( 1) H 6 - N 8 69.4 210.2 -- -- -- 112.3 30.2 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 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59797 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83237 11. RY*( 2) H 1 0.00001 2.33161 12. RY*( 3) H 1 0.00001 2.90079 13. RY*( 4) H 1 0.00001 2.30671 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.76352 16. RY*( 3) H 2 0.00001 2.47667 17. RY*( 4) H 2 0.00001 2.29892 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.76160 20. RY*( 3) H 3 0.00001 2.47874 21. RY*( 4) H 3 0.00001 2.29876 22. RY*( 1) H 4 0.00119 0.72000 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71998 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15138 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54823 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95556 40. RY*( 7) B 7 0.00000 1.62723 41. RY*( 8) B 7 0.00000 1.64215 42. RY*( 9) B 7 0.00000 1.94079 43. RY*( 10) B 7 0.00000 1.83564 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28892 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95481 48. RY*( 5) N 8 0.00000 3.82321 49. RY*( 6) N 8 0.00000 2.25285 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 0.76586 52. RY*( 9) N 8 0.00000 2.25139 53. RY*( 10) N 8 0.00000 2.29888 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0003 0.0014 16.7270 18.7414 42.2600 Low frequencies --- 266.2799 632.3010 639.2486 Diagonal vibrational polarizability: 2.5465181 2.5469734 5.0223148 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.2714 632.3009 639.2486 Red. masses -- 1.0078 4.9909 1.0455 Frc consts -- 0.0421 1.1757 0.2517 IR Inten -- 0.0000 14.0060 3.5621 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.00 0.03 0.27 0.00 -0.12 0.46 2 1 0.18 -0.32 0.00 -0.03 -0.01 0.30 0.02 -0.14 -0.24 3 1 0.18 0.31 0.00 0.03 -0.01 0.30 -0.02 -0.14 -0.22 4 1 -0.45 0.00 0.00 0.00 0.02 -0.38 0.00 -0.18 0.58 5 1 0.23 0.39 0.00 0.00 0.01 -0.35 -0.02 -0.20 -0.29 6 1 0.22 -0.39 0.00 0.00 0.01 -0.35 0.01 -0.20 -0.31 7 5 0.00 0.00 0.00 0.00 -0.01 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 640.0282 1069.2869 1069.4391 Red. masses -- 1.0452 1.3351 1.3340 Frc consts -- 0.2523 0.8994 0.8989 IR Inten -- 3.5404 40.5940 40.4232 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.00 -0.01 0.17 0.00 -0.04 0.01 -0.05 0.63 2 1 -0.12 0.03 -0.39 0.07 -0.06 0.56 0.06 -0.13 -0.28 3 1 -0.12 -0.02 0.40 0.07 0.07 -0.52 -0.05 -0.12 -0.35 4 1 -0.21 0.00 -0.01 -0.13 0.00 0.03 -0.01 0.08 -0.45 5 1 -0.18 -0.02 0.51 -0.09 -0.04 0.37 0.02 0.11 0.25 6 1 -0.18 0.03 -0.50 -0.08 0.03 -0.40 -0.03 0.11 0.20 7 5 0.03 0.00 0.00 -0.14 -0.01 0.00 -0.01 0.13 0.00 8 7 0.05 0.00 0.00 0.11 0.01 0.00 0.01 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.5397 1203.7126 1203.7503 Red. masses -- 1.1450 1.0614 1.0606 Frc consts -- 0.9658 0.9061 0.9055 IR Inten -- 108.7103 3.8024 3.4559 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.53 -0.11 -0.14 0.30 0.74 -0.02 0.05 2 1 0.17 0.05 0.55 -0.38 0.59 -0.07 0.03 -0.29 -0.26 3 1 -0.17 0.05 0.55 0.36 0.47 -0.14 0.14 0.45 0.23 4 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 6 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 7 5 0.00 0.01 -0.11 0.01 -0.07 -0.01 -0.07 -0.01 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.6210 1676.3956 1676.5987 Red. masses -- 1.1792 1.0556 1.0554 Frc consts -- 1.2283 1.7479 1.7480 IR Inten -- 113.6162 27.5896 27.5175 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 0.01 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 -0.22 0.53 0.00 -0.15 0.28 0.75 0.00 0.00 5 1 -0.18 0.10 0.54 0.39 0.53 -0.13 0.07 0.38 0.25 6 1 0.18 0.10 0.54 -0.39 0.52 -0.14 0.08 -0.39 -0.25 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3658 2530.2940 2530.4687 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2158 4.2165 IR Inten -- 67.2290 231.2937 231.3625 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.16 0.00 0.78 0.23 -0.01 0.00 0.00 2 1 -0.48 -0.28 0.14 0.35 0.19 -0.11 0.58 0.35 -0.18 3 1 0.48 -0.28 0.14 -0.34 0.19 -0.10 0.58 -0.35 0.18 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4900 3579.3499 3579.4059 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2436 8.2439 IR Inten -- 2.5090 27.9218 27.9207 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.19 0.00 0.76 0.30 -0.02 -0.02 -0.01 5 1 0.47 -0.28 0.17 -0.32 0.17 -0.13 0.57 -0.35 0.24 6 1 -0.48 -0.28 0.18 0.35 0.19 -0.14 0.56 0.34 -0.24 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56480 103.13219 103.13225 X 0.00027 0.00000 1.00000 Y -0.01642 0.99987 0.00000 Z 0.99987 0.01642 -0.00027 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46860 17.49930 17.49929 Zero-point vibrational energy 183959.1 (Joules/Mol) 43.96729 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.10 909.74 919.74 920.86 1538.46 (Kelvin) 1538.68 1721.55 1731.87 1731.93 1913.03 2411.96 2412.25 3554.30 3640.52 3640.78 4981.74 5149.88 5149.96 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074850 Thermal correction to Gibbs Free Energy= 0.046570 Sum of electronic and zero-point Energies= -83.154623 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.004 59.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.043 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.379463D-21 -21.420831 -49.323286 Total V=0 0.641769D+11 10.807379 24.884909 Vib (Bot) 0.963892D-32 -32.015971 -73.719499 Vib (Bot) 1 0.727178D+00 -0.138359 -0.318584 Vib (V=0) 0.163019D+01 0.212238 0.488696 Vib (V=0) 1 0.138249D+01 0.140662 0.323886 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000046790 0.000116103 0.000001876 2 1 0.000043655 -0.000052927 -0.000099111 3 1 0.000043363 -0.000056527 0.000096521 4 1 -0.000066762 -0.000106563 -0.000001846 5 1 -0.000053191 0.000050419 -0.000086265 6 1 -0.000053613 0.000046824 0.000088487 7 5 -0.000042380 -0.000014607 0.000000830 8 7 0.000082138 0.000017277 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116103 RMS 0.000062974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01759 0.01763 0.04248 0.05832 Eigenvalues --- 0.05837 0.08907 0.08909 0.12358 0.14025 Eigenvalues --- 0.14030 0.19813 0.30428 0.50805 0.50815 Eigenvalues --- 0.61174 0.94696 0.94699 Angle between quadratic step and forces= 48.81 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000012 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 -2.34658 0.00005 0.00000 0.00046 0.00046 -2.34612 Y1 -2.21246 0.00012 0.00000 0.00048 0.00047 -2.21199 Z1 -0.04092 0.00000 0.00000 -0.00002 -0.00002 -0.04094 X2 -2.34656 0.00004 0.00000 0.00062 0.00062 -2.34594 Y2 1.07079 -0.00005 0.00000 -0.00018 -0.00020 1.07059 Z2 1.93651 -0.00010 0.00000 -0.00042 -0.00042 1.93609 X3 -2.34657 0.00004 0.00000 0.00062 0.00062 -2.34594 Y3 1.14168 -0.00006 0.00000 -0.00016 -0.00018 1.14150 Z3 -1.89558 0.00010 0.00000 0.00044 0.00044 -1.89514 X4 2.07263 -0.00007 0.00000 -0.00081 -0.00081 2.07182 Y4 1.79638 -0.00011 0.00000 -0.00012 -0.00013 1.79625 Z4 0.03322 0.00000 0.00000 -0.00003 -0.00003 0.03319 X5 2.07266 -0.00005 0.00000 -0.00051 -0.00051 2.07215 Y5 -0.92695 0.00005 0.00000 0.00011 0.00009 -0.92686 Z5 1.53908 -0.00009 0.00000 -0.00012 -0.00012 1.53897 X6 2.07265 -0.00005 0.00000 -0.00052 -0.00051 2.07214 Y6 -0.86941 0.00005 0.00000 0.00005 0.00003 -0.86937 Z6 -1.57231 0.00009 0.00000 0.00015 0.00015 -1.57216 X7 -1.77029 -0.00004 0.00000 0.00033 0.00033 -1.76996 Y7 0.00000 -0.00001 0.00000 -0.00004 -0.00006 -0.00006 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.38189 0.00008 0.00000 -0.00022 -0.00022 1.38167 Y8 0.00000 0.00002 0.00000 -0.00003 -0.00004 -0.00004 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.773866D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-028|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JH381 7|21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 freq_new||0,1|H,-1.241757,-1.170783,-0.021656|H,-1.241748, 0.566639,1.024756|H,-1.24175,0.604149,-1.003098|H,1.096789,0.950601,0. 01758|H,1.096802,-0.490521,0.814448|H,1.0968,-0.46007,-0.83203|B,-0.93 6799,-0.000001,0.|N,0.731265,-0.000001,0.||Version=EM64W-G09RevD.01|St ate=1-A|HF=-83.2246896|RMSD=6.233e-009|RMSF=6.297e-005|ZeroPoint=0.070 0663|Thermal=0.0739059|Dipole=2.1895058,0.0000081,-0.0000024|DipoleDer iv=-0.1964743,0.0138009,0.0002565,-0.0880444,-0.4050214,-0.0055577,-0. 0016276,-0.0055597,-0.1046301,-0.1964535,-0.0067164,-0.0121228,0.04258 37,-0.1749535,-0.1272624,0.0770258,-0.1272565,-0.3347972,-0.1964534,-0 .0071594,0.0118647,0.0454031,-0.1845762,0.1328223,-0.0753984,0.1328178 ,-0.3251711,0.1660301,-0.0605523,-0.001119,-0.0372132,0.1719149,-0.000 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:34:24 2019.