Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3748. 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 16-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ev316\2nd year ionorganic comp lab\ev316_nh3bh3_freq.c hk 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 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 N 0.73127 0. 0. B -0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818201 6 1 0 1.096800 -0.466463 -0.828462 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028205 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646759 7 N 2.294344 2.294338 2.294339 1.018607 1.018603 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.063908 1.078433 1.321386 2 1 0 -0.970992 -0.731430 1.198051 3 1 0 1.053544 -0.609559 1.196506 4 1 0 0.051450 -0.869376 -1.161222 5 1 0 -0.855849 0.501157 -1.059847 6 1 0 0.787934 0.600112 -1.061100 7 7 0 -0.003660 0.051540 -0.729437 8 5 0 0.004688 -0.066023 0.934458 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686267 17.4993017 17.4992912 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 40.4349890989 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) = -83.2246881437 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.71D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.33D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 9.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 123 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27029 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 -0.00026 0.02018 2 2S 0.00008 0.00507 0.00792 -0.00025 0.01934 3 3PX 0.00000 0.00002 0.00008 0.00091 0.00004 4 3PY -0.00002 -0.00029 -0.00128 0.00006 -0.00040 5 3PZ 0.00002 -0.00012 -0.00093 0.00001 -0.00062 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01735 -0.01032 7 2S 0.00008 0.00507 0.00792 -0.01663 -0.00989 8 3PX 0.00001 0.00025 0.00112 -0.00006 -0.00062 9 3PY 0.00001 0.00017 0.00080 -0.00063 0.00050 10 3PZ 0.00002 -0.00008 -0.00078 0.00047 0.00034 11 3 H 1S 0.00004 -0.00063 0.00783 0.01761 -0.00987 12 2S 0.00008 0.00507 0.00792 0.01688 -0.00945 13 3PX -0.00001 -0.00027 -0.00120 -0.00015 0.00055 14 3PY 0.00000 0.00014 0.00066 0.00061 0.00059 15 3PZ 0.00002 -0.00008 -0.00078 -0.00048 0.00033 16 4 H 1S 0.00022 0.00012 0.13830 0.00357 -0.27400 17 2S -0.00040 0.00134 0.01201 0.00202 -0.15458 18 3PX 0.00000 -0.00001 -0.00108 0.01214 0.00069 19 3PY -0.00008 0.00011 0.01801 0.00085 -0.00884 20 3PZ -0.00004 0.00024 0.00657 0.00008 -0.00719 21 5 H 1S 0.00022 0.00012 0.13830 -0.23908 0.13391 22 2S -0.00040 0.00134 0.01201 -0.13487 0.07554 23 3PX -0.00007 0.00012 0.01654 -0.00467 0.00885 24 3PY 0.00004 -0.00007 -0.00860 0.00935 0.00721 25 3PZ -0.00003 0.00022 0.00460 -0.00504 0.00367 26 6 H 1S 0.00022 0.00012 0.13830 0.23551 0.14010 27 2S -0.00040 0.00134 0.01201 0.13286 0.07903 28 3PX 0.00007 -0.00011 -0.01538 -0.00325 -0.00974 29 3PY 0.00005 -0.00009 -0.01052 -0.01000 0.00584 30 3PZ -0.00003 0.00022 0.00463 0.00495 0.00381 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00032 0.49428 -0.02319 34 2PY 0.00006 0.00003 0.00451 0.02331 0.49305 35 2PZ -0.00085 -0.00036 -0.06378 -0.00083 0.03494 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00001 -0.00010 0.25282 -0.01186 38 3PY -0.00002 -0.00012 0.00147 0.01192 0.25219 39 3PZ 0.00033 0.00170 -0.02081 -0.00043 0.01787 40 4XX -0.00828 -0.00020 -0.00880 -0.00181 0.01232 41 4YY -0.00828 -0.00020 -0.00879 0.00176 -0.00989 42 4ZZ -0.00847 -0.00058 -0.00782 0.00006 -0.00244 43 4XY 0.00000 0.00000 0.00000 0.01555 0.00174 44 4XZ 0.00000 0.00000 0.00001 -0.01837 0.00097 45 4YZ 0.00002 0.00003 -0.00008 -0.00085 -0.02025 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 -0.00001 48 2PX 0.00000 -0.00001 -0.00021 0.04736 -0.00222 49 2PY 0.00001 0.00010 0.00293 0.00223 0.04724 50 2PZ -0.00021 -0.00145 -0.04142 -0.00008 0.00335 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00005 -0.00181 0.00009 53 3PY -0.00002 -0.00009 -0.00066 -0.00008 -0.00180 54 3PZ 0.00024 0.00133 0.00932 0.00000 -0.00013 55 4XX 0.00000 -0.00921 -0.00343 0.00004 -0.00078 56 4YY 0.00000 -0.00921 -0.00335 -0.00006 0.00166 57 4ZZ 0.00046 -0.00924 0.01335 0.00002 -0.00089 58 4XY 0.00000 0.00000 -0.00001 -0.00039 -0.00018 59 4XZ 0.00000 0.00000 0.00010 -0.00734 0.00033 60 4YZ -0.00004 0.00000 -0.00137 -0.00035 -0.00715 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 -0.20124 -0.18280 0.01760 2 2S 0.07595 -0.14667 -0.23546 -0.21389 -0.10497 3 3PX 0.00042 -0.00036 -0.00387 0.00380 0.00012 4 3PY -0.00708 0.00601 0.00364 0.00375 -0.00198 5 3PZ -0.00346 -0.00023 0.00395 0.00358 0.00447 6 2 H 1S 0.10019 -0.13724 0.25893 -0.08288 0.01760 7 2S 0.07595 -0.14668 0.30296 -0.09697 -0.10498 8 3PX 0.00609 -0.00500 0.00533 0.00143 0.00141 9 3PY 0.00423 -0.00325 0.00188 -0.00534 0.00059 10 3PZ -0.00269 -0.00086 -0.00462 0.00113 0.00464 11 3 H 1S 0.10019 -0.13724 -0.05769 0.26568 0.01760 12 2S 0.07595 -0.14668 -0.06750 0.31086 -0.10496 13 3PX -0.00656 0.00535 -0.00130 -0.00542 -0.00147 14 3PY 0.00347 -0.00262 -0.00533 0.00175 0.00042 15 3PZ -0.00268 -0.00087 0.00068 -0.00470 0.00464 16 4 H 1S -0.06602 -0.04112 -0.04904 -0.04455 -0.06482 17 2S -0.03296 -0.06123 -0.05160 -0.04688 -0.84306 18 3PX 0.00041 0.00023 0.00121 -0.00122 -0.00070 19 3PY -0.00668 -0.00362 -0.00086 -0.00092 0.01168 20 3PZ 0.00774 0.00972 0.00161 0.00146 0.00325 21 5 H 1S -0.06601 -0.04112 -0.01406 0.06474 -0.06482 22 2S -0.03295 -0.06123 -0.01479 0.06813 -0.84306 23 3PX -0.00544 -0.00258 0.00055 0.00111 0.01066 24 3PY 0.00215 0.00061 0.00157 0.00000 -0.00548 25 3PZ 0.00839 0.01003 0.00059 -0.00222 0.00198 26 6 H 1S -0.06601 -0.04112 0.06310 -0.02020 -0.06482 27 2S -0.03295 -0.06123 0.06640 -0.02125 -0.84306 28 3PX 0.00515 0.00250 -0.00117 -0.00062 -0.00992 29 3PY 0.00279 0.00091 0.00001 0.00150 -0.00672 30 3PZ 0.00839 0.01003 -0.00215 0.00080 0.00200 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.00196 0.00190 0.04506 -0.05601 -0.00080 34 2PY -0.02755 -0.02678 0.05588 0.04493 0.01131 35 2PZ 0.39017 0.37912 0.00372 0.00345 -0.16012 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00123 0.00128 0.01462 -0.01817 -0.00151 38 3PY -0.01737 -0.01804 0.01813 0.01458 0.02123 39 3PZ 0.24589 0.25539 0.00121 0.00112 -0.30057 40 4XX -0.00143 0.00034 0.00354 0.00430 -0.04114 41 4YY -0.00141 0.00028 -0.00210 -0.00296 -0.04108 42 4ZZ 0.00289 -0.01049 -0.00144 -0.00134 -0.02860 43 4XY 0.00000 0.00000 0.00547 -0.00510 -0.00001 44 4XZ 0.00003 -0.00006 -0.00960 0.01201 0.00007 45 4YZ -0.00035 0.00088 -0.01256 -0.01016 -0.00102 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16416 0.00000 0.00000 0.01916 48 2PX -0.00037 -0.00118 -0.23466 0.29167 0.00059 49 2PY 0.00522 0.01656 -0.29103 -0.23397 -0.00833 50 2PZ -0.07389 -0.23435 -0.01939 -0.01800 0.11782 51 3S 0.15365 -0.13998 -0.00001 0.00000 0.21155 52 3PX -0.00006 -0.00025 -0.09859 0.12254 0.00111 53 3PY 0.00090 0.00352 -0.12228 -0.09830 -0.01577 54 3PZ -0.01269 -0.04984 -0.00814 -0.00756 0.22313 55 4XX -0.00312 -0.01772 0.01371 0.01591 -0.00123 56 4YY -0.00305 -0.01747 -0.01309 -0.01535 -0.00125 57 4ZZ 0.01021 0.03139 -0.00061 -0.00056 -0.00567 58 4XY -0.00001 -0.00002 0.01853 -0.01617 0.00000 59 4XZ 0.00008 0.00028 -0.00252 0.00342 -0.00003 60 4YZ -0.00109 -0.00401 -0.00581 -0.00491 0.00036 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18567 0.22063 0.22063 1 1 H 1S -0.00688 0.00242 -0.04528 -0.04057 0.09596 2 2S 0.02573 -0.00905 -0.31446 -0.73772 1.74489 3 3PX 0.00072 0.00202 0.00030 0.01586 0.00670 4 3PY -0.00011 0.00017 -0.00482 0.00094 0.00043 5 3PZ -0.00340 0.00119 0.01291 -0.00008 0.00016 6 2 H 1S 0.00135 -0.00717 -0.04528 0.10339 -0.01285 7 2S -0.00504 0.02680 -0.31450 1.87995 -0.23363 8 3PX 0.00111 0.00054 0.00333 0.00114 0.00943 9 3PY -0.00185 0.00014 0.00122 -0.00180 -0.01424 10 3PZ 0.00053 -0.00352 0.01332 0.00004 -0.00107 11 3 H 1S 0.00554 0.00475 -0.04528 -0.06283 -0.08312 12 2S -0.02068 -0.01775 -0.31441 -1.14232 -1.51135 13 3PX -0.00033 0.00098 -0.00343 0.00613 -0.00468 14 3PY -0.00158 0.00117 0.00081 0.01229 -0.00925 15 3PZ 0.00261 0.00242 0.01332 0.00074 -0.00077 16 4 H 1S 0.13092 -0.04600 0.04232 0.02119 -0.05011 17 2S 1.48293 -0.52110 0.43320 0.04025 -0.09516 18 3PX -0.00247 -0.00777 0.00014 -0.00132 -0.00052 19 3PY -0.00413 0.00093 -0.00232 0.00004 -0.00032 20 3PZ -0.00569 0.00200 0.00383 -0.00720 0.01704 21 5 H 1S -0.10530 -0.09037 0.04232 0.03280 0.04340 22 2S -1.19276 -1.02372 0.43322 0.06230 0.08242 23 3PX 0.00554 -0.00006 -0.00182 -0.00110 -0.00040 24 3PY 0.00287 -0.00714 0.00063 0.00004 0.00216 25 3PZ 0.00452 0.00323 0.00405 -0.01116 -0.01462 26 6 H 1S -0.02562 0.13638 0.04232 -0.05399 0.00671 27 2S -0.29018 1.54482 0.43323 -0.10252 0.01275 28 3PX -0.00513 0.00294 0.00173 -0.00083 -0.00069 29 3PY 0.00614 0.00415 0.00085 -0.00169 0.00141 30 3PZ 0.00152 -0.00535 0.00405 0.01827 -0.00218 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX -0.16067 -0.38231 0.00167 -0.00506 -0.00251 34 2PY 0.38131 -0.16041 -0.02353 -0.00250 0.00505 35 2PZ 0.02775 -0.00942 0.33300 -0.00014 0.00037 36 3S 0.00002 -0.00001 0.17941 0.00000 0.00000 37 3PX -0.38695 -0.92075 0.00402 -0.17363 -0.08600 38 3PY 0.91833 -0.38632 -0.05654 -0.08585 0.17317 39 3PZ 0.06682 -0.02268 0.80012 -0.00518 0.01267 40 4XX -0.01226 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0.00000 0.00000 0.00014 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58888 3 3PX 0.00108 4 3PY 0.00345 5 3PZ 0.00108 6 2 H 1S 0.52246 7 2S 0.58888 8 3PX 0.00285 9 3PY 0.00194 10 3PZ 0.00082 11 3 H 1S 0.52246 12 2S 0.58888 13 3PX 0.00313 14 3PY 0.00166 15 3PZ 0.00082 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00419 19 3PY 0.01280 20 3PZ 0.00698 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01145 24 3PY 0.00614 25 3PZ 0.00638 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01046 29 3PY 0.00712 30 3PZ 0.00639 31 7 N 1S 1.99170 32 2S 0.78805 33 2PX 0.80878 34 2PY 0.80934 35 2PZ 0.92246 36 3S 0.84749 37 3PX 0.43257 38 3PY 0.43326 39 3PZ 0.57217 40 4XX -0.01098 41 4YY -0.01173 42 4ZZ -0.01301 43 4XY 0.00540 44 4XZ 0.00729 45 4YZ 0.00879 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60090 50 2PZ 0.31673 51 3S 0.33515 52 3PX 0.25533 53 3PY 0.25427 54 3PZ 0.04379 55 4XX 0.01263 56 4YY 0.01194 57 4ZZ 0.00890 58 4XY 0.01005 59 4XZ 0.00232 60 4YZ 0.00363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766710 -0.020037 -0.020040 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766709 -0.020037 -0.001439 -0.001439 0.003400 3 H -0.020040 -0.020037 0.766709 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418972 -0.021358 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021358 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418970 7 N -0.027546 -0.027545 -0.027546 0.338483 0.338485 0.338485 8 B 0.417345 0.417343 0.417344 -0.017534 -0.017535 -0.017535 7 8 1 H -0.027546 0.417345 2 H -0.027545 0.417343 3 H -0.027546 0.417344 4 H 0.338483 -0.017534 5 H 0.338485 -0.017535 6 H 0.338485 -0.017535 7 N 6.475918 0.182845 8 B 0.182845 3.582102 Mulliken charges: 1 1 H -0.116954 2 H -0.116955 3 H -0.116953 4 H 0.302272 5 H 0.302273 6 H 0.302272 7 N -0.591580 8 B 0.035624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315237 8 B -0.315237 APT charges: 1 1 H -0.235363 2 H -0.235388 3 H -0.235387 4 H 0.180581 5 H 0.180588 6 H 0.180586 7 N -0.363325 8 B 0.527707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178431 8 B -0.178431 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0279 Y= 0.3922 Z= -5.5512 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5777 ZZ= -16.1056 XY= 0.0002 XZ= -0.0027 YZ= 0.0375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1751 ZZ= -0.3528 XY= 0.0002 XZ= -0.0027 YZ= 0.0375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4064 YYY= 0.1581 ZZZ= -18.3778 XYY= 0.2439 XXY= 2.1336 XXZ= -7.9765 XZZ= -0.0108 YZZ= 0.1476 YYZ= -8.1703 XYZ= 0.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2952 YYYY= -34.8725 ZZZZ= -106.3607 XXXY= -0.0087 XXXZ= -0.0421 YYYX= 0.0462 YYYZ= 3.3024 ZZZX= -0.1810 ZZZY= 2.5532 XXYY= -11.3854 XXZZ= -23.5732 YYZZ= -23.4136 XXYZ= 0.0861 YYXZ= -0.1990 ZZXY= -0.0078 N-N= 4.043498909892D+01 E-N=-2.729565532367D+02 KE= 8.236639103868D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799454 3 O -0.947389 1.854136 4 O -0.547839 1.347938 5 O -0.547838 1.347936 6 O -0.503767 1.216543 7 O -0.346819 1.213972 8 O -0.266991 0.723204 9 O -0.266990 0.723205 10 V 0.028115 1.063500 11 V 0.105802 1.056162 12 V 0.105803 1.056158 13 V 0.185675 1.078811 14 V 0.220631 0.666546 15 V 0.220634 0.666550 16 V 0.249557 1.207404 17 V 0.455000 1.389712 18 V 0.455002 1.389708 19 V 0.478551 1.641514 20 V 0.652939 1.724200 21 V 0.652942 1.724199 22 V 0.668619 2.060955 23 V 0.788714 2.228183 24 V 0.801333 2.818010 25 V 0.801333 2.818013 26 V 0.887371 2.302814 27 V 0.956544 2.076313 28 V 0.956545 2.076313 29 V 0.999416 2.325151 30 V 1.184979 2.115825 31 V 1.184980 2.115830 32 V 1.441476 2.589152 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660682 2.851519 36 V 1.760700 2.729963 37 V 1.760703 2.729965 38 V 2.005153 2.906545 39 V 2.086577 2.772312 40 V 2.180918 3.442022 41 V 2.180922 3.442025 42 V 2.270285 3.109379 43 V 2.270285 3.109385 44 V 2.294350 3.614710 45 V 2.443093 3.301691 46 V 2.443095 3.301694 47 V 2.447989 3.174359 48 V 2.691517 3.490051 49 V 2.691518 3.490049 50 V 2.724471 3.721899 51 V 2.906413 3.974053 52 V 2.906419 3.974057 53 V 3.040190 4.391612 54 V 3.163383 5.630174 55 V 3.218765 4.592789 56 V 3.218767 4.592791 57 V 3.401667 5.212713 58 V 3.401673 5.212732 59 V 3.637070 7.738856 60 V 4.113347 9.217332 Total kinetic energy from orbitals= 8.236639103868D+01 Exact polarizability: 24.110 0.001 24.104 -0.006 0.082 22.959 Approx polarizability: 31.244 0.002 31.220 -0.024 0.345 26.367 ******************************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 optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00002 2.33356 4 H 1 py Ryd( 2p) 0.00027 2.87589 5 H 1 pz Ryd( 2p) 0.00010 2.36210 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) 0.00020 2.72869 9 H 2 py Ryd( 2p) 0.00011 2.51732 10 H 2 pz Ryd( 2p) 0.00007 2.32555 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) 0.00023 2.79076 14 H 3 py Ryd( 2p) 0.00008 2.45563 15 H 3 pz Ryd( 2p) 0.00007 2.32517 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 2.30000 19 H 4 py Ryd( 2p) 0.00055 2.87722 20 H 4 pz Ryd( 2p) 0.00032 2.41032 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) 0.00050 2.79335 24 H 5 py Ryd( 2p) 0.00029 2.43543 25 H 5 pz Ryd( 2p) 0.00030 2.35878 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) 0.00046 2.72549 29 H 6 py Ryd( 2p) 0.00033 2.50274 30 H 6 pz Ryd( 2p) 0.00030 2.35933 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39020 34 N 7 S Ryd( 4S) 0.00000 3.83676 35 N 7 px Val( 2p) 1.44430 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44520 -0.28006 38 N 7 py Ryd( 3p) 0.00048 0.76266 39 N 7 pz Val( 2p) 1.62619 -0.30107 40 N 7 pz Ryd( 3p) 0.00335 0.79977 41 N 7 dxy Ryd( 3d) 0.00037 2.42488 42 N 7 dxz Ryd( 3d) 0.00103 2.12394 43 N 7 dyz Ryd( 3d) 0.00117 2.20496 44 N 7 dx2y2 Ryd( 3d) 0.00022 2.34763 45 N 7 dz2 Ryd( 3d) 0.00006 2.29896 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57322 50 B 8 px Val( 2p) 0.95391 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.95120 0.11540 53 B 8 py Ryd( 3p) 0.00098 0.44969 54 B 8 pz Val( 2p) 0.40800 0.09585 55 B 8 pz Ryd( 3p) 0.00133 0.48313 56 B 8 dxy Ryd( 3d) 0.00095 2.00503 57 B 8 dxz Ryd( 3d) 0.00006 1.68214 58 B 8 dyz Ryd( 3d) 0.00013 1.73073 59 B 8 dx2y2 Ryd( 3d) 0.00090 1.96089 60 B 8 dz2 Ryd( 3d) 0.00141 1.93544 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05878 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 N 7 -0.96208 1.99973 5.95417 0.00819 7.96208 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 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 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0009 -0.0156 -0.0091 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.0477 0.0005 0.7966 -0.0080 0.2831 0.0149 -0.0030 -0.0005 0.0076 -0.0247 -0.0150 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0135 0.0095 -0.0074 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.6799 0.0059 -0.4647 0.0027 0.1972 0.0157 0.0235 -0.0019 -0.0011 0.0098 -0.0159 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0145 0.0078 -0.0074 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7310 -0.0062 -0.3797 0.0020 0.1961 0.0157 -0.0205 0.0019 -0.0008 0.0151 -0.0159 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0018 -0.0307 -0.0070 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0472 -0.0009 0.7883 0.0142 0.4003 0.0056 0.0012 0.0012 -0.0207 0.0099 -0.0004 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0279 0.0142 -0.0037 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7316 0.0131 -0.3880 -0.0068 0.3133 0.0040 0.0104 -0.0170 0.0090 -0.0063 0.0033 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0260 -0.0175 0.0038 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6793 0.0122 0.4729 0.0083 -0.3143 -0.0040 0.0115 -0.0158 -0.0110 0.0036 -0.0033 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0040 -0.0002 -0.0566 0.0031 0.8009 -0.0433 0.0000 0.0000 0.0003 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0046 -0.0001 0.0647 0.0018 -0.9152 -0.0261 0.0000 0.0004 -0.0062 -0.0002 0.0503 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0027 0.0439 -0.1356 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.21%)p99.99( 99.79%) 13. (0.00001) RY*( 4) H 1 s( 1.85%)p53.01( 98.15%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0293 -0.0091 -0.1393 15. (0.00001) RY*( 2) H 2 s( 0.10%)p99.99( 99.90%) 16. (0.00001) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 17. (0.00001) RY*( 4) H 2 s( 1.95%)p50.35( 98.05%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0300 -0.0056 -0.1393 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 21. (0.00001) RY*( 4) H 3 s( 1.95%)p50.33( 98.05%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0040 0.0620 -0.2905 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9982 0.0601 -0.0007 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0130 -0.2045 0.9326 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 0.0356 0.0022 -0.2949 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4472 0.8923 0.0610 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1192 -0.0050 0.9474 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 -0.0021 -0.2948 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5510 0.8323 0.0616 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1203 0.0096 0.9472 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0002 -0.0031 0.0025 0.0432 -0.0349 -0.6117 0.0001 -0.0014 0.0186 0.0007 -0.1524 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0561 0.0002 0.0005 -0.0001 -0.0003 -0.2853 0.9554 0.0074 0.0430 -0.0074 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0005 0.0257 0.0560 0.0018 0.0039 -0.0321 -0.0096 0.9792 -0.1483 0.1195 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.32( 0.59%)d52.78( 97.56%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0031 -0.0001 -0.0046 0.1418 -0.2341 0.0001 -0.0236 0.0020 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0133 0.9591 0.0009 0.0677 0.0211 0.0016 -0.2501 0.1075 -0.0302 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0002 -0.0048 -0.0033 0.0680 0.0469 -0.9636 -0.0001 0.0019 -0.0261 -0.0009 0.2133 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.27%)d43.13( 97.73%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.37%)d17.63( 94.63%) 51. (0.00000) RY*( 8) B 8 s( 0.01%)p 1.00( 6.41%)d14.59( 93.58%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.23%)d80.48( 98.77%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.92( 5.09%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0009 0.0156 0.0091 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0477 -0.0005 -0.7966 0.0080 -0.2831 -0.0149 0.0030 0.0005 -0.0076 0.0247 0.0150 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0135 -0.0095 0.0074 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.6799 -0.0059 0.4647 -0.0027 -0.1972 -0.0157 -0.0235 0.0019 0.0011 -0.0098 0.0159 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0145 -0.0078 0.0074 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7310 0.0062 0.3797 -0.0020 -0.1961 -0.0157 0.0205 -0.0019 0.0008 -0.0151 0.0159 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0018 -0.0307 -0.0070 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0472 -0.0009 0.7883 0.0142 0.4003 0.0056 0.0012 0.0012 -0.0207 0.0099 -0.0004 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0279 0.0142 -0.0037 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7316 0.0131 -0.3880 -0.0068 0.3133 0.0040 0.0104 -0.0170 0.0090 -0.0063 0.0033 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0260 -0.0175 0.0038 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6793 0.0122 0.4729 0.0083 -0.3143 -0.0040 0.0115 -0.0158 -0.0110 0.0036 -0.0033 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.0040 0.0002 0.0566 -0.0031 -0.8009 0.0433 0.0000 0.0000 -0.0003 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0046 0.0001 -0.0647 -0.0018 0.9152 0.0261 0.0000 -0.0004 0.0062 0.0002 -0.0503 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 108.6 273.4 -- -- -- 69.3 93.4 2.0 2. BD ( 1) H 2 - B 8 102.6 34.3 -- -- -- 75.4 214.4 2.0 3. BD ( 1) H 3 - B 8 102.5 152.6 -- -- -- 75.5 332.5 2.0 4. BD ( 1) H 4 - N 7 64.9 93.4 -- -- -- 116.8 273.4 1.7 5. BD ( 1) H 5 - N 7 71.1 332.2 -- -- -- 110.6 152.1 1.7 6. BD ( 1) H 6 - N 7 71.0 214.7 -- -- -- 110.7 34.8 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67477 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00014 0.83237 11. RY*( 2) H 1 0.00001 2.33357 12. RY*( 3) H 1 0.00001 2.87900 13. RY*( 4) H 1 0.00001 2.32654 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.73036 16. RY*( 3) H 2 0.00001 2.51741 17. RY*( 4) H 2 0.00001 2.29132 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.79255 20. RY*( 3) H 3 0.00001 2.45559 21. RY*( 4) H 3 0.00001 2.29096 22. RY*( 1) H 4 0.00119 0.72002 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15135 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15136 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.72000 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28890 37. RY*( 4) N 7 0.00003 0.95479 38. RY*( 5) N 7 0.00000 3.82317 39. RY*( 6) N 7 0.00000 2.25281 40. RY*( 7) N 7 0.00000 0.76444 41. RY*( 8) N 7 0.00000 0.76573 42. RY*( 9) N 7 0.00000 2.25179 43. RY*( 10) N 7 0.00000 2.29866 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54821 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51457 49. RY*( 6) B 8 0.00000 1.96528 50. RY*( 7) B 8 0.00000 1.61712 51. RY*( 8) B 8 0.00000 1.65841 52. RY*( 9) B 8 0.00000 1.92747 53. RY*( 10) B 8 0.00000 1.83307 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48687 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41799 58. BD*( 1) H 5 - N 7 0.00812 0.41800 59. BD*( 1) H 6 - N 7 0.00812 0.41800 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- 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 --- -12.2585 0.0011 0.0011 0.0012 19.3973 43.3115 Low frequencies --- 266.3451 632.1223 638.3345 Diagonal vibrational polarizability: 2.5468246 2.5599856 5.0165023 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 -- 266.3443 632.1219 638.3343 Red. masses -- 1.0078 5.0028 1.0452 Frc consts -- 0.0421 1.1778 0.2509 IR Inten -- 0.0000 14.0622 3.5638 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.02 0.00 0.00 -0.01 -0.28 0.00 -0.14 0.45 2 1 0.20 -0.30 -0.02 0.02 0.04 -0.30 0.02 -0.12 -0.25 3 1 0.16 0.32 0.02 -0.03 0.03 -0.28 -0.02 -0.13 -0.22 4 1 -0.45 -0.03 0.00 0.00 -0.03 0.36 0.01 -0.22 0.57 5 1 0.20 0.40 0.03 0.00 -0.03 0.37 -0.01 -0.18 -0.29 6 1 0.25 -0.37 -0.03 0.00 -0.03 0.35 0.02 -0.18 -0.32 7 7 0.00 0.00 0.00 0.00 -0.03 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.03 -0.48 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 639.6619 1069.0850 1069.4806 Red. masses -- 1.0452 1.3341 1.3344 Frc consts -- 0.2520 0.8984 0.8993 IR Inten -- 3.5507 40.4302 40.5042 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.00 -0.01 0.07 -0.07 0.58 0.15 0.04 -0.23 2 1 -0.12 0.04 -0.39 0.09 -0.13 -0.10 0.05 -0.04 0.62 3 1 -0.12 -0.05 0.40 -0.02 -0.07 -0.50 0.08 0.13 -0.38 4 1 -0.21 -0.01 -0.02 -0.05 0.09 -0.41 -0.12 -0.04 0.16 5 1 -0.18 -0.06 0.51 -0.01 0.07 0.35 -0.08 -0.09 0.27 6 1 -0.19 0.05 -0.50 -0.06 0.11 0.07 -0.07 0.01 -0.44 7 7 0.05 0.00 0.00 0.04 -0.10 -0.01 0.10 0.04 0.00 8 5 0.03 0.00 0.00 -0.06 0.12 0.01 -0.12 -0.06 0.00 7 8 9 A A A Frequencies -- 1196.2258 1203.7641 1203.8554 Red. masses -- 1.1451 1.0608 1.0611 Frc consts -- 0.9654 0.9057 0.9061 IR Inten -- 109.0445 3.4913 3.5342 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.21 0.53 -0.49 -0.14 0.20 0.57 -0.07 0.18 2 1 0.15 0.06 0.55 -0.38 0.62 0.10 -0.20 0.08 -0.27 3 1 -0.15 0.04 0.55 0.22 0.17 -0.26 0.28 0.65 0.13 4 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 5 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.02 7 7 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 0.01 -0.11 0.05 -0.05 0.00 -0.05 -0.05 0.00 10 11 12 A A A Frequencies -- 1328.9721 1676.1440 1676.3500 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2270 1.7473 1.7477 IR Inten -- 113.4936 27.5628 27.5684 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 4 1 -0.01 0.25 -0.52 0.51 0.15 -0.20 0.54 -0.08 0.19 5 1 0.19 -0.06 -0.54 -0.22 -0.14 0.27 0.29 0.65 0.12 6 1 -0.18 -0.08 -0.54 0.37 -0.62 -0.11 -0.22 0.09 -0.27 7 7 0.00 -0.01 0.11 -0.04 0.04 0.00 -0.04 -0.04 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.3187 2530.2158 2530.4237 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6739 4.2157 4.2163 IR Inten -- 67.1932 231.3178 231.3317 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.55 0.19 -0.05 0.72 0.26 0.00 -0.24 -0.08 2 1 -0.46 -0.32 0.13 0.49 0.33 -0.14 0.43 0.30 -0.12 3 1 0.50 -0.26 0.13 -0.15 0.06 -0.04 0.69 -0.36 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 0.00 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.03 -0.10 -0.01 -0.10 0.03 0.00 16 17 18 A A A Frequencies -- 3462.4035 3579.2649 3579.3667 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2539 8.2433 8.2437 IR Inten -- 2.5090 27.9141 27.9236 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 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.03 0.53 0.22 -0.05 0.70 0.32 0.00 -0.23 -0.10 5 1 0.49 -0.26 0.16 -0.15 0.06 -0.06 0.67 -0.36 0.25 6 1 -0.46 -0.31 0.16 0.48 0.32 -0.19 0.42 0.31 -0.17 7 7 0.00 0.00 -0.04 -0.02 -0.08 -0.01 -0.08 0.02 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56479 103.13218 103.13225 X 0.00500 0.00000 0.99999 Y -0.07048 0.99751 0.00035 Z 0.99750 0.07048 -0.00499 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46863 17.49930 17.49929 Zero-point vibrational energy 183939.8 (Joules/Mol) 43.96267 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.21 909.48 918.42 920.33 1538.17 (Kelvin) 1538.74 1721.10 1731.95 1732.08 1912.09 2411.59 2411.89 3554.23 3640.41 3640.71 4981.62 5149.76 5149.90 Zero-point correction= 0.070059 (Hartree/Particle) Thermal correction to Energy= 0.073899 Thermal correction to Enthalpy= 0.074843 Thermal correction to Gibbs Free Energy= 0.046563 Sum of electronic and zero-point Energies= -83.154629 Sum of electronic and thermal Energies= -83.150789 Sum of electronic and thermal Enthalpies= -83.149845 Sum of electronic and thermal Free Energies= -83.178125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.372 12.008 59.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.595 6.046 3.092 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.382519D-21 -21.417347 -49.315263 Total V=0 0.641908D+11 10.807473 24.885126 Vib (Bot) 0.971656D-32 -32.012487 -73.711476 Vib (Bot) 1 0.726952D+00 -0.138494 -0.318894 Vib (V=0) 0.163054D+01 0.212332 0.488914 Vib (V=0) 1 0.138230D+01 0.140603 0.323751 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 0.000035700 0.000112812 0.000002107 2 1 0.000034411 -0.000056230 -0.000096426 3 1 0.000042542 -0.000053745 0.000098397 4 1 -0.000047291 -0.000108920 -0.000000103 5 1 -0.000056353 0.000047678 -0.000086306 6 1 -0.000048417 0.000050951 0.000087375 7 7 0.000050974 0.000008747 -0.000001930 8 5 -0.000011568 -0.000001293 -0.000003113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112812 RMS 0.000059310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00271 0.01754 0.01762 0.04247 0.05833 Eigenvalues --- 0.05835 0.08907 0.08911 0.12352 0.14022 Eigenvalues --- 0.14028 0.19798 0.30412 0.50806 0.50813 Eigenvalues --- 0.61153 0.94695 0.94699 Angle between quadratic step and forces= 45.89 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000009 -0.000007 0.000001 0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00055 0.00056 -2.34602 Y1 -2.21271 0.00011 0.00000 0.00047 0.00048 -2.21223 Z1 -0.02389 0.00000 0.00000 0.00018 0.00017 -0.02371 X2 -2.34656 0.00003 0.00000 0.00043 0.00044 -2.34612 Y2 1.08567 -0.00006 0.00000 -0.00020 -0.00020 1.08547 Z2 1.92820 -0.00010 0.00000 -0.00047 -0.00047 1.92773 X3 -2.34657 0.00004 0.00000 0.00048 0.00048 -2.34608 Y3 1.12704 -0.00005 0.00000 -0.00033 -0.00033 1.12672 Z3 -1.90432 0.00010 0.00000 0.00039 0.00039 -1.90393 X4 2.07263 -0.00005 0.00000 -0.00041 -0.00041 2.07222 Y4 1.79658 -0.00011 0.00000 -0.00020 -0.00019 1.79639 Z4 0.01939 0.00000 0.00000 0.00011 0.00010 0.01949 X5 2.07266 -0.00006 0.00000 -0.00071 -0.00070 2.07195 Y5 -0.91507 0.00005 0.00000 -0.00004 -0.00003 -0.91510 Z5 1.54618 -0.00009 0.00000 -0.00021 -0.00022 1.54595 X6 2.07265 -0.00005 0.00000 -0.00054 -0.00053 2.07212 Y6 -0.88149 0.00005 0.00000 0.00019 0.00021 -0.88128 Z6 -1.56557 0.00009 0.00000 0.00009 0.00008 -1.56549 X7 1.38189 0.00005 0.00000 -0.00029 -0.00028 1.38161 Y7 0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 Z7 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 X8 -1.77029 -0.00001 0.00000 0.00043 0.00044 -1.76985 Y8 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.717355D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d,p)|B1H6N1|EV316|16- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 optimisation||0,1|H,-1.241757,-1.170915,-0.01264|H,-1.241748,0. 574514,1.020362|H,-1.24175,0.596406,-1.007721|H,1.096789,0.950708,0.01 0259|H,1.096802,-0.484234,0.818201|H,1.0968,-0.466463,-0.828462|N,0.73 1265,-0.000001,0.|B,-0.936799,-0.000001,0.||Version=EM64W-G09RevD.01|S tate=1-A|HF=-83.2246881|RMSD=6.130e-009|RMSF=5.931e-005|ZeroPoint=0.07 0059|Thermal=0.0738992|Dipole=2.1894961,0.0000093,0.0000042|DipoleDeri v=-0.1964354,0.0138352,0.0001787,-0.0880142,-0.4050779,-0.0032558,-0.0 009442,-0.0032408,-0.1045743,-0.1964561,-0.0067711,-0.0120679,0.043181 4,-0.1769018,-0.128508,0.0766954,-0.1284928,-0.3328055,-0.1964447,-0.0 070579,0.0119096,0.0448159,-0.1825259,0.131746,-0.0757497,0.1317032,-0 .3271904,0.166014,-0.0606223,-0.0006693,-0.0371963,0.171913,-0.0003386 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,-0.00003157,0.39525799||-0.00003570,-0.00011281,-0.00000211,-0.000034 41,0.00005623,0.00009643,-0.00004254,0.00005375,-0.00009840,0.00004729 ,0.00010892,0.00000010,0.00005635,-0.00004768,0.00008631,0.00004842,-0 .00005095,-0.00008737,-0.00005097,-0.00000875,0.00000193,0.00001157,0. 00000129,0.00000311|||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 13:07:49 2018.