Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oja16\Desktop\3rdyearlab\adductv2_freqv2.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; ------------------- Adduct v2 Frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73132 H 0. 0.9506 1.09693 H -0.82325 -0.4753 1.09693 H 0.82325 -0.4753 1.09693 B 0. 0. -0.93717 H 0. -1.17081 -1.2414 H -1.01395 0.58541 -1.2414 H 1.01395 0.58541 -1.2414 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 7 0 0.000000 0.000000 0.731320 2 1 0 0.000000 0.950601 1.096933 3 1 0 -0.823245 -0.475301 1.096933 4 1 0 0.823245 -0.475301 1.096933 5 5 0 0.000000 0.000000 -0.937167 6 1 0 0.000000 -1.170810 -1.241402 7 1 0 -1.013952 0.585405 -1.241402 8 1 0 1.013952 0.585405 -1.241402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018487 0.000000 3 H 1.018487 1.646490 0.000000 4 H 1.018487 1.646490 1.646490 0.000000 5 B 1.668487 2.245263 2.245263 2.245263 0.000000 6 H 2.293998 3.157245 2.574738 2.574738 1.209692 7 H 2.293999 2.574738 2.574738 3.157246 1.209693 8 H 2.293999 2.574738 3.157246 2.574738 1.209693 6 7 8 6 H 0.000000 7 H 2.027903 0.000000 8 H 2.027903 2.027904 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 7 0 0.000000 0.000000 0.731320 2 1 0 0.950601 0.000000 1.096933 3 1 0 -0.475301 0.823245 1.096933 4 1 0 -0.475301 -0.823245 1.096933 5 5 0 0.000000 0.000000 -0.937167 6 1 0 -1.170810 0.000000 -1.241402 7 1 0 0.585405 1.013951 -1.241402 8 1 0 0.585405 -1.013951 -1.241402 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4914201 17.4957410 17.4957410 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 40.4358955119 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246903241 A.U. after 11 cycles NFock= 11 Conv=0.56D-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=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.65D-09 3.37D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.96D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 83 with 15 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54780 -0.54780 Alpha occ. eigenvalues -- -0.50375 -0.34678 -0.26707 -0.26707 Alpha virt. eigenvalues -- 0.02817 0.10588 0.10588 0.18555 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45492 0.45492 0.47859 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66871 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88740 0.95673 0.95673 0.99954 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44151 1.54897 1.54897 Alpha virt. eigenvalues -- 1.66072 1.76084 1.76084 2.00533 2.08652 Alpha virt. eigenvalues -- 2.18124 2.18124 2.27047 2.27047 2.29433 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44770 2.69188 2.69188 Alpha virt. eigenvalues -- 2.72492 2.90671 2.90671 3.04092 3.16373 Alpha virt. eigenvalues -- 3.21926 3.21926 3.40207 3.40208 3.63683 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54780 -0.54780 1 1 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42798 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 5 2PZ 0.00085 0.00036 0.06403 0.00000 0.00000 6 3S 0.00450 0.00153 0.43477 -0.00001 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 9 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 11 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 14 4XZ 0.00000 0.00000 0.00000 0.01947 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 16 2 H 1S 0.00022 0.00012 0.13834 0.27404 0.00000 17 2S -0.00040 0.00134 0.01202 0.15460 0.00000 18 3PX 0.00008 -0.00013 -0.01847 -0.00935 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.01218 20 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 21 3 H 1S 0.00022 0.00012 0.13834 -0.13702 0.23733 22 2S -0.00040 0.00134 0.01201 -0.07730 0.13389 23 3PX -0.00004 0.00007 0.00923 0.00680 0.00932 24 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 25 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 26 4 H 1S 0.00022 0.00012 0.13834 -0.13702 -0.23733 27 2S -0.00040 0.00134 0.01201 -0.07730 -0.13389 28 3PX -0.00004 0.00007 0.00923 0.00680 -0.00932 29 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 30 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 31 5 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 32 2S -0.00017 0.05631 0.03780 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04739 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04739 35 2PZ 0.00021 0.00146 0.04146 0.00000 0.00000 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00342 -0.00079 0.00000 41 4YY 0.00000 -0.00921 -0.00342 0.00079 0.00000 42 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 46 6 H 1S 0.00004 -0.00063 0.00783 -0.02020 0.00000 47 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 48 3PX 0.00001 0.00030 0.00134 -0.00044 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 50 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 51 7 H 1S 0.00004 -0.00063 0.00783 0.01010 0.01749 52 2S 0.00008 0.00507 0.00792 0.00967 0.01675 53 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 54 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 55 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 56 8 H 1S 0.00004 -0.00063 0.00783 0.01010 -0.01749 57 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 58 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 59 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 60 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 6 7 8 9 10 O O O O V Eigenvalues -- -0.50375 -0.34678 -0.26707 -0.26707 0.02817 1 1 N 1S 0.01264 0.05037 0.00000 0.00000 -0.13142 2 2S -0.02580 -0.12074 0.00000 0.00000 0.19933 3 2PX 0.00000 0.00000 -0.07189 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07189 0.00000 5 2PZ 0.39088 0.38032 0.00000 0.00000 0.16043 6 3S -0.05286 -0.22914 0.00000 0.00000 1.77352 7 3PX 0.00000 0.00000 -0.02330 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 -0.02331 0.00000 9 3PZ 0.24640 0.25626 0.00000 0.00000 0.30137 10 4XX 0.00143 -0.00034 -0.00554 0.00000 -0.04114 11 4YY 0.00144 -0.00034 0.00554 0.00000 -0.04114 12 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02855 13 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 14 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 16 2 H 1S 0.06598 0.04115 -0.06624 0.00000 -0.06475 17 2S 0.03291 0.06125 -0.06968 0.00000 -0.84311 18 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01190 19 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 20 3PZ 0.00819 0.00996 -0.00226 0.00000 -0.00242 21 3 H 1S 0.06598 0.04115 0.03312 -0.05736 -0.06475 22 2S 0.03292 0.06126 0.03484 -0.06034 -0.84313 23 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 24 3PY -0.00530 -0.00255 -0.00122 0.00039 -0.01031 25 3PZ 0.00819 0.00996 0.00113 -0.00195 -0.00242 26 4 H 1S 0.06598 0.04115 0.03312 0.05736 -0.06475 27 2S 0.03292 0.06126 0.03484 0.06034 -0.84313 28 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 29 3PY 0.00530 0.00255 0.00122 0.00039 0.01031 30 3PZ 0.00819 0.00996 0.00113 0.00195 -0.00242 31 5 B 1S 0.16048 -0.09549 0.00000 0.00000 -0.01379 32 2S -0.24188 0.16415 0.00000 0.00000 0.01918 33 2PX 0.00000 0.00000 0.37442 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37442 0.00000 35 2PZ -0.07395 -0.23483 0.00000 0.00000 -0.11823 36 3S -0.15362 0.13988 0.00001 0.00000 0.21196 37 3PX 0.00000 0.00000 0.15716 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15715 0.00000 39 3PZ -0.01269 -0.05004 0.00000 0.00000 -0.22378 40 4XX 0.00310 0.01771 -0.02099 0.00000 -0.00123 41 4YY 0.00310 0.01771 0.02100 0.00000 -0.00123 42 4ZZ -0.01025 -0.03164 0.00000 0.00000 -0.00570 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 -0.00595 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00595 0.00000 46 6 H 1S -0.10030 0.13719 -0.27190 0.00000 0.01757 47 2S -0.07604 0.14660 -0.31807 0.00000 -0.10513 48 3PX -0.00732 0.00599 -0.00559 0.00000 0.00167 49 3PY 0.00000 0.00000 0.00000 0.00543 0.00000 50 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 51 7 H 1S -0.10030 0.13719 0.13595 0.23547 0.01757 52 2S -0.07604 0.14660 0.15903 0.27546 -0.10513 53 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 54 3PY 0.00634 -0.00518 -0.00477 -0.00284 -0.00144 55 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 56 8 H 1S -0.10030 0.13719 0.13595 -0.23547 0.01757 57 2S -0.07604 0.14660 0.15903 -0.27546 -0.10513 58 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 59 3PY -0.00634 0.00518 0.00477 -0.00284 0.00144 60 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 11 12 13 14 15 V V V V V Eigenvalues -- 0.10588 0.10588 0.18555 0.22071 0.22071 1 1 N 1S 0.00000 0.00000 0.02413 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0.00013 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 52 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 B 1S 2.04323 32 2S 0.00018 0.18010 33 2PX 0.00000 0.00000 0.28488 34 2PY 0.00000 0.00000 0.00000 0.28488 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12467 36 3S -0.02516 0.09818 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07329 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07329 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 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 -0.00394 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 6 H 1S -0.00165 0.02554 0.07813 0.00000 0.00484 47 2S -0.00450 0.04453 0.08400 0.00000 0.00518 48 3PX -0.00010 0.00131 0.00118 0.00000 0.00018 49 3PY 0.00000 0.00000 0.00000 0.00058 0.00000 50 3PZ -0.00001 0.00008 0.00041 0.00000 0.00009 51 7 H 1S -0.00165 0.02554 0.01953 0.05860 0.00484 52 2S -0.00450 0.04453 0.02100 0.06300 0.00518 53 3PX -0.00002 0.00033 0.00007 0.00066 0.00004 54 3PY -0.00007 0.00098 0.00066 0.00037 0.00013 55 3PZ -0.00001 0.00008 0.00010 0.00031 0.00009 56 8 H 1S -0.00165 0.02554 0.01953 0.05860 0.00484 57 2S -0.00450 0.04453 0.02100 0.06300 0.00518 58 3PX -0.00002 0.00033 0.00007 0.00066 0.00004 59 3PY -0.00007 0.00098 0.00066 0.00037 0.00013 60 3PZ -0.00001 0.00008 0.00010 0.00031 0.00009 36 37 38 39 40 36 3S 0.08847 37 3PX 0.00000 0.04940 38 3PY 0.00000 0.00000 0.04940 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 -0.00363 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 6 H 1S 0.02295 0.03795 0.00000 0.00131 0.00688 47 2S 0.04355 0.06016 0.00000 0.00202 0.00829 48 3PX 0.00048 0.00003 0.00000 0.00002 0.00014 49 3PY 0.00000 0.00000 0.00027 0.00000 0.00000 50 3PZ 0.00002 0.00007 0.00000 0.00002 0.00003 51 7 H 1S 0.02295 0.00949 0.02846 0.00131 -0.00027 52 2S 0.04355 0.01504 0.04512 0.00202 -0.00080 53 3PX 0.00012 0.00010 0.00012 0.00001 -0.00001 54 3PY 0.00036 0.00012 -0.00002 0.00002 -0.00001 55 3PZ 0.00002 0.00002 0.00005 0.00002 -0.00001 56 8 H 1S 0.02295 0.00949 0.02846 0.00131 -0.00027 57 2S 0.04355 0.01504 0.04512 0.00202 -0.00080 58 3PX 0.00012 0.00010 0.00012 0.00001 -0.00001 59 3PY 0.00036 0.00012 -0.00002 0.00002 -0.00001 60 3PZ 0.00002 0.00002 0.00005 0.00002 -0.00001 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 6 H 1S -0.00067 -0.00074 0.00000 0.00046 0.00000 47 2S -0.00305 -0.00269 0.00000 0.00018 0.00000 48 3PX -0.00001 -0.00002 0.00000 0.00001 0.00000 49 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 50 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 51 7 H 1S 0.00350 -0.00074 0.00298 0.00011 0.00034 52 2S 0.00488 -0.00269 0.00116 0.00005 0.00014 53 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 54 3PY 0.00006 -0.00002 0.00003 0.00001 0.00000 55 3PZ 0.00001 -0.00001 0.00002 0.00000 -0.00001 56 8 H 1S 0.00350 -0.00074 0.00298 0.00011 0.00034 57 2S 0.00488 -0.00269 0.00116 0.00005 0.00014 58 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 59 3PY 0.00006 -0.00002 0.00003 0.00001 0.00000 60 3PZ 0.00001 -0.00001 0.00002 0.00000 -0.00001 46 47 48 49 50 46 6 H 1S 0.20656 47 2S 0.15097 0.25781 48 3PX 0.00000 0.00000 0.00025 49 3PY 0.00000 0.00000 0.00000 0.00006 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 52 2S -0.00300 -0.01432 0.00007 0.00011 0.00000 53 3PX 0.00002 0.00020 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 57 2S -0.00300 -0.01432 0.00007 0.00011 0.00000 58 3PX 0.00002 0.00020 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20656 52 2S 0.15097 0.25781 53 3PX 0.00000 0.00000 0.00011 54 3PY 0.00000 0.00000 0.00000 0.00020 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 57 2S -0.00300 -0.01432 0.00000 0.00018 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00002 0.00018 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20656 57 2S 0.15097 0.25781 58 3PX 0.00000 0.00000 0.00011 59 3PY 0.00000 0.00000 0.00000 0.00020 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78804 3 2PX 0.80880 4 2PY 0.80880 5 2PZ 0.92303 6 3S 0.84755 7 3PX 0.43251 8 3PY 0.43251 9 3PZ 0.57302 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01310 13 4XY 0.00459 14 4XZ 0.00812 15 4YZ 0.00812 16 2 H 1S 0.50809 17 2S 0.16571 18 3PX 0.01324 19 3PY 0.00417 20 3PZ 0.00657 21 3 H 1S 0.50809 22 2S 0.16571 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 4 H 1S 0.50809 27 2S 0.16571 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 5 B 1S 1.99158 32 2S 0.51496 33 2PX 0.60254 34 2PY 0.60254 35 2PZ 0.31498 36 3S 0.33499 37 3PX 0.25513 38 3PY 0.25513 39 3PZ 0.04280 40 4XX 0.01263 41 4YY 0.01263 42 4ZZ 0.00900 43 4XY 0.00959 44 4XZ 0.00280 45 4YZ 0.00280 46 6 H 1S 0.52257 47 2S 0.58877 48 3PX 0.00364 49 3PY 0.00108 50 3PZ 0.00090 51 7 H 1S 0.52257 52 2S 0.58877 53 3PX 0.00172 54 3PY 0.00300 55 3PZ 0.00090 56 8 H 1S 0.52257 57 2S 0.58877 58 3PX 0.00172 59 3PY 0.00300 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476185 0.338500 0.338500 0.338500 0.182703 -0.027559 2 H 0.338500 0.419003 -0.021365 -0.021365 -0.017514 0.003400 3 H 0.338500 -0.021365 0.419003 -0.021365 -0.017514 -0.001437 4 H 0.338500 -0.021365 -0.021365 0.419003 -0.017514 -0.001437 5 B 0.182703 -0.017514 -0.017514 -0.017514 3.581774 0.417385 6 H -0.027559 0.003400 -0.001437 -0.001437 0.417385 0.766685 7 H -0.027559 -0.001437 -0.001437 0.003400 0.417385 -0.020044 8 H -0.027559 -0.001437 0.003400 -0.001437 0.417385 -0.020044 7 8 1 N -0.027559 -0.027559 2 H -0.001437 -0.001437 3 H -0.001437 0.003400 4 H 0.003400 -0.001437 5 B 0.417385 0.417385 6 H -0.020044 -0.020044 7 H 0.766685 -0.020044 8 H -0.020044 0.766685 Mulliken charges: 1 1 N -0.591710 2 H 0.302215 3 H 0.302215 4 H 0.302215 5 B 0.035910 6 H -0.116949 7 H -0.116949 8 H -0.116949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314936 5 B -0.314936 APT charges: 1 1 N -0.363468 2 H 0.180527 3 H 0.180531 4 H 0.180531 5 B 0.527866 6 H -0.235329 7 H -0.235331 8 H -0.235331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178122 5 B -0.178125 Electronic spatial extent (au): = 117.9492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5628 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 0.1768 ZZ= -0.3536 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5905 YYY= 0.0000 ZZZ= 18.3873 XYY= -1.5905 XXY= 0.0000 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2844 YYYY= -34.2844 ZZZZ= -106.7131 XXXY= 0.0000 XXXZ= 0.7837 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5211 YYZZ= -23.5211 XXYZ= 0.0000 YYXZ= -0.7837 ZZXY= 0.0000 N-N= 4.043589551189D+01 E-N=-2.729598836051D+02 KE= 8.236778017917D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413334 21.956804 2 O -6.674588 10.799435 3 O -0.947363 1.854122 4 O -0.547798 1.348009 5 O -0.547797 1.348010 6 O -0.503749 1.216000 7 O -0.346776 1.214748 8 O -0.267073 0.723381 9 O -0.267073 0.723381 10 V 0.028171 1.063314 11 V 0.105884 1.056022 12 V 0.105884 1.056020 13 V 0.185554 1.079081 14 V 0.220707 0.666326 15 V 0.220709 0.666326 16 V 0.249621 1.207073 17 V 0.454916 1.389420 18 V 0.454917 1.389419 19 V 0.478587 1.641402 20 V 0.652876 1.724101 21 V 0.652879 1.724094 22 V 0.668713 2.060921 23 V 0.788821 2.227579 24 V 0.801446 2.818103 25 V 0.801446 2.818097 26 V 0.887405 2.303514 27 V 0.956729 2.076633 28 V 0.956729 2.076632 29 V 0.999543 2.325276 30 V 1.185018 2.115901 31 V 1.185019 2.115900 32 V 1.441511 2.589395 33 V 1.548970 2.505609 34 V 1.548971 2.505609 35 V 1.660724 2.851596 36 V 1.760844 2.730278 37 V 1.760844 2.730278 38 V 2.005331 2.906724 39 V 2.086517 2.772352 40 V 2.181241 3.442330 41 V 2.181242 3.442329 42 V 2.270466 3.109807 43 V 2.270468 3.109807 44 V 2.294332 3.614288 45 V 2.443364 3.301945 46 V 2.443365 3.301945 47 V 2.447700 3.174046 48 V 2.691878 3.490331 49 V 2.691878 3.490332 50 V 2.724919 3.722340 51 V 2.906707 3.974292 52 V 2.906707 3.974292 53 V 3.040920 4.392878 54 V 3.163731 5.630073 55 V 3.219262 4.594679 56 V 3.219262 4.594678 57 V 3.402075 5.213019 58 V 3.402077 5.213019 59 V 3.636827 7.739174 60 V 4.113429 9.217219 Total kinetic energy from orbitals= 8.236778017917D+01 Exact polarizability: 24.102 0.000 24.103 0.000 0.000 22.950 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.337 ******************************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: Adduct v2 Frequency 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 N 1 S Cor( 1S) 1.99973 -14.26080 2 N 1 S Val( 2S) 1.43849 -0.67173 3 N 1 S Ryd( 3S) 0.00104 1.39031 4 N 1 S Ryd( 4S) 0.00000 3.83675 5 N 1 px Val( 2p) 1.44423 -0.27985 6 N 1 px Ryd( 3p) 0.00047 0.76242 7 N 1 py Val( 2p) 1.44423 -0.27985 8 N 1 py Ryd( 3p) 0.00047 0.76243 9 N 1 pz Val( 2p) 1.62710 -0.30106 10 N 1 pz Ryd( 3p) 0.00338 0.80007 11 N 1 dxy Ryd( 3d) 0.00029 2.38738 12 N 1 dxz Ryd( 3d) 0.00112 2.16280 13 N 1 dyz Ryd( 3d) 0.00112 2.16280 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38738 15 N 1 dz2 Ryd( 3d) 0.00004 2.30052 16 H 2 S Val( 1S) 0.56158 0.09990 17 H 2 S Ryd( 2S) 0.00110 0.55193 18 H 2 px Ryd( 2p) 0.00056 2.91488 19 H 2 py Ryd( 2p) 0.00022 2.29802 20 H 2 pz Ryd( 2p) 0.00031 2.37519 21 H 3 S Val( 1S) 0.56158 0.09990 22 H 3 S Ryd( 2S) 0.00110 0.55193 23 H 3 px Ryd( 2p) 0.00031 2.45224 24 H 3 py Ryd( 2p) 0.00048 2.76067 25 H 3 pz Ryd( 2p) 0.00031 2.37519 26 H 4 S Val( 1S) 0.56158 0.09990 27 H 4 S Ryd( 2S) 0.00110 0.55193 28 H 4 px Ryd( 2p) 0.00031 2.45224 29 H 4 py Ryd( 2p) 0.00048 2.76067 30 H 4 pz Ryd( 2p) 0.00031 2.37519 31 B 5 S Cor( 1S) 1.99948 -6.58892 32 B 5 S Val( 2S) 0.85100 0.04296 33 B 5 S Ryd( 3S) 0.00019 0.80538 34 B 5 S Ryd( 4S) 0.00001 3.57275 35 B 5 px Val( 2p) 0.95393 0.11569 36 B 5 px Ryd( 3p) 0.00097 0.44943 37 B 5 py Val( 2p) 0.95393 0.11569 38 B 5 py Ryd( 3p) 0.00097 0.44943 39 B 5 pz Val( 2p) 0.40501 0.09571 40 B 5 pz Ryd( 3p) 0.00132 0.48331 41 B 5 dxy Ryd( 3d) 0.00093 1.98522 42 B 5 dxz Ryd( 3d) 0.00008 1.70308 43 B 5 dyz Ryd( 3d) 0.00008 1.70308 44 B 5 dx2y2 Ryd( 3d) 0.00093 1.98522 45 B 5 dz2 Ryd( 3d) 0.00143 1.93905 46 H 6 S Val( 1S) 1.05830 0.04399 47 H 6 S Ryd( 2S) 0.00014 0.80206 48 H 6 px Ryd( 2p) 0.00029 2.90438 49 H 6 py Ryd( 2p) 0.00001 2.33180 50 H 6 pz Ryd( 2p) 0.00008 2.33615 51 H 7 S Val( 1S) 1.05830 0.04399 52 H 7 S Ryd( 2S) 0.00014 0.80206 53 H 7 px Ryd( 2p) 0.00008 2.47495 54 H 7 py Ryd( 2p) 0.00022 2.76124 55 H 7 pz Ryd( 2p) 0.00008 2.33615 56 H 8 S Val( 1S) 1.05830 0.04399 57 H 8 S Ryd( 2S) 0.00014 0.80206 58 H 8 px Ryd( 2p) 0.00008 2.47495 59 H 8 py Ryd( 2p) 0.00022 2.76124 60 H 8 pz Ryd( 2p) 0.00008 2.33615 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96199 1.99973 5.95406 0.00820 7.96199 H 2 0.43623 0.00000 0.56158 0.00219 0.56377 H 3 0.43623 0.00000 0.56158 0.00219 0.56377 H 4 0.43623 0.00000 0.56158 0.00219 0.56377 B 5 -0.17026 1.99948 3.16388 0.00690 5.17026 H 6 -0.05882 0.00000 1.05830 0.00052 1.05882 H 7 -0.05882 0.00000 1.05830 0.00052 1.05882 H 8 -0.05882 0.00000 1.05830 0.00052 1.05882 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 0.56) B 5 [core]2S( 0.85)2p( 2.31) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.95504 0.04496 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95583 ( 99.685% of 14) ================== ============================ Total Lewis 17.95504 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03576 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04496 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) N 1 - H 2 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3434 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0020 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 2. (1.99649) BD ( 1) N 1 - H 3 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0127 0.3434 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0020 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 3. (1.99649) BD ( 1) N 1 - H 4 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0127 0.3434 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0020 ( 27.86%) 0.5279* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 4. (1.99381) BD ( 1) N 1 - B 5 ( 81.89%) 0.9049* N 1 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4255* B 5 s( 15.47%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 5. (1.99085) BD ( 1) B 5 - H 6 ( 46.87%) 0.6846* B 5 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.8161 0.0069 0.0000 0.0000 -0.2258 -0.0154 0.0000 0.0040 0.0000 0.0253 -0.0157 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 6. (1.99085) BD ( 1) B 5 - H 7 ( 46.87%) 0.6846* B 5 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2258 -0.0154 0.0219 -0.0020 -0.0034 -0.0127 -0.0157 ( 53.13%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 7. (1.99085) BD ( 1) B 5 - H 8 ( 46.87%) 0.6846* B 5 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2258 -0.0154 -0.0219 -0.0020 0.0034 -0.0127 -0.0157 ( 53.13%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 8. (1.99973) CR ( 1) N 1 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 5 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. (0.00048) RY*( 1) N 1 s( 59.83%)p 0.63( 37.81%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0350 0.6139 0.0000 0.0000 0.0000 0.0000 -0.1537 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 0.0000 0.2203 0.0000 12. (0.00032) RY*( 3) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0556 0.0000 0.0000 -0.2203 0.0000 0.9735 0.0000 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.07%) 14. (0.00000) RY*( 5) N 1 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 19. (0.00000) RY*(10) N 1 s( 1.86%)p 0.31( 0.57%)d52.54( 97.57%) 20. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0415 0.0000 0.2942 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1385 0.0000 -0.9447 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0207 -0.0359 0.2942 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 26. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0693 0.1200 -0.9447 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0207 0.0359 0.2942 29. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 30. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0693 -0.1200 -0.9447 31. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 32. (0.00100) RY*( 1) B 5 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2435 0.0000 0.1268 0.0000 33. (0.00100) RY*( 2) B 5 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 -0.1268 0.0000 0.2435 0.0000 0.0000 34. (0.00066) RY*( 3) B 5 s( 1.83%)p51.06( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0556 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 35. (0.00002) RY*( 4) B 5 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 36. (0.00000) RY*( 5) B 5 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 1.81%)d54.36( 98.19%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) 40. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 41. (0.00000) RY*(10) B 5 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 42. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9897 -0.0349 0.0000 0.1392 43. (0.00001) RY*( 2) H 6 s( 0.15%)p99.99( 99.85%) 44. (0.00001) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 45. (0.00001) RY*( 4) H 6 s( 1.95%)p50.40( 98.05%) 46. (0.00014) RY*( 1) H 7 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9897 0.0174 0.0302 0.1392 47. (0.00001) RY*( 2) H 7 s( 0.04%)p99.99( 99.96%) 48. (0.00001) RY*( 3) H 7 s( 0.11%)p99.99( 99.89%) 49. (0.00001) RY*( 4) H 7 s( 1.95%)p50.40( 98.05%) 50. (0.00014) RY*( 1) H 8 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9897 0.0174 -0.0302 0.1392 51. (0.00001) RY*( 2) H 8 s( 0.04%)p99.99( 99.96%) 52. (0.00001) RY*( 3) H 8 s( 0.11%)p99.99( 99.89%) 53. (0.00001) RY*( 4) H 8 s( 1.95%)p50.40( 98.05%) 54. (0.00811) BD*( 1) N 1 - H 2 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.8160 -0.0146 0.0000 0.0000 -0.3434 -0.0045 0.0000 -0.0199 0.0000 -0.0114 0.0020 ( 72.14%) -0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0312 0.0000 0.0049 55. (0.00811) BD*( 1) N 1 - H 3 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.4080 0.0073 -0.7067 -0.0127 -0.3434 -0.0045 0.0098 0.0099 -0.0172 0.0057 0.0020 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0156 0.0270 0.0049 56. (0.00811) BD*( 1) N 1 - H 4 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.4080 0.0073 0.7067 0.0127 -0.3434 -0.0045 -0.0098 0.0099 0.0172 0.0057 0.0020 ( 72.14%) -0.8493* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0156 -0.0270 0.0049 57. (0.00525) BD*( 1) N 1 - B 5 ( 18.11%) 0.4255* N 1 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 5 s( 15.47%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9177 0.0260 0.0000 0.0000 0.0000 0.0000 0.0506 58. (0.00206) BD*( 1) B 5 - H 6 ( 53.13%) 0.7289* B 5 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.8161 0.0069 0.0000 0.0000 -0.2258 -0.0154 0.0000 0.0040 0.0000 0.0253 -0.0157 ( 46.87%) -0.6846* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 59. (0.00206) BD*( 1) B 5 - H 7 ( 53.13%) 0.7289* B 5 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2258 -0.0154 0.0219 -0.0020 -0.0034 -0.0127 -0.0157 ( 46.87%) -0.6846* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 60. (0.00206) BD*( 1) B 5 - H 8 ( 53.13%) 0.7289* B 5 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2258 -0.0154 -0.0219 -0.0020 0.0034 -0.0127 -0.0157 ( 46.87%) -0.6846* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 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) N 1 - H 2 69.0 0.0 67.3 0.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 120.0 67.3 120.0 1.7 -- -- -- 3. BD ( 1) N 1 - H 4 69.0 240.0 67.3 240.0 1.7 -- -- -- 5. BD ( 1) B 5 - H 6 104.6 180.0 106.6 180.0 2.0 -- -- -- 6. BD ( 1) B 5 - H 7 104.6 60.0 106.6 60.0 2.0 -- -- -- 7. BD ( 1) B 5 - H 8 104.6 300.0 106.6 300.0 2.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 32. RY*( 1) B 5 0.52 1.22 0.023 1. BD ( 1) N 1 - H 2 / 57. BD*( 1) N 1 - B 5 0.80 0.94 0.025 2. BD ( 1) N 1 - H 3 / 57. BD*( 1) N 1 - B 5 0.80 0.94 0.025 3. BD ( 1) N 1 - H 4 / 57. BD*( 1) N 1 - B 5 0.80 0.94 0.025 4. BD ( 1) N 1 - B 5 / 20. RY*( 1) H 2 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 24. RY*( 1) H 3 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 28. RY*( 1) H 4 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.034 4. BD ( 1) N 1 - B 5 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.034 4. BD ( 1) N 1 - B 5 / 56. BD*( 1) N 1 - H 4 1.47 1.02 0.034 5. BD ( 1) B 5 - H 6 / 54. BD*( 1) N 1 - H 2 2.15 0.76 0.036 5. BD ( 1) B 5 - H 6 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 6. BD ( 1) B 5 - H 7 / 56. BD*( 1) N 1 - H 4 2.15 0.76 0.036 6. BD ( 1) B 5 - H 7 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 7. BD ( 1) B 5 - H 8 / 55. BD*( 1) N 1 - H 3 2.15 0.76 0.036 7. BD ( 1) B 5 - H 8 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 8. CR ( 1) N 1 / 34. RY*( 3) B 5 0.92 14.87 0.104 8. CR ( 1) N 1 / 57. BD*( 1) N 1 - B 5 0.51 14.53 0.077 9. CR ( 1) B 5 / 57. BD*( 1) N 1 - B 5 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) N 1 - H 2 1.99649 -0.67478 57(g),32(v) 2. BD ( 1) N 1 - H 3 1.99649 -0.67478 57(g) 3. BD ( 1) N 1 - H 4 1.99649 -0.67478 57(g) 4. BD ( 1) N 1 - B 5 1.99381 -0.59767 54(g),55(g),56(g),20(v) 24(v),28(v) 5. BD ( 1) B 5 - H 6 1.99085 -0.33991 54(v),57(g) 6. BD ( 1) B 5 - H 7 1.99085 -0.33991 56(v),57(g) 7. BD ( 1) B 5 - H 8 1.99085 -0.33991 55(v),57(g) 8. CR ( 1) N 1 1.99973 -14.26067 34(v),57(g) 9. CR ( 1) B 5 1.99947 -6.58898 57(g) 10. RY*( 1) N 1 0.00048 1.25748 11. RY*( 2) N 1 0.00032 2.28918 12. RY*( 3) N 1 0.00032 2.28917 13. RY*( 4) N 1 0.00003 0.95548 14. RY*( 5) N 1 0.00000 3.82305 15. RY*( 6) N 1 0.00000 2.25300 16. RY*( 7) N 1 0.00000 0.76426 17. RY*( 8) N 1 0.00000 0.76427 18. RY*( 9) N 1 0.00000 2.25300 19. RY*( 10) N 1 0.00000 2.29866 20. RY*( 1) H 2 0.00119 0.72004 21. RY*( 2) H 2 0.00022 2.29802 22. RY*( 3) H 2 0.00021 2.15144 23. RY*( 4) H 2 0.00001 2.96039 24. RY*( 1) H 3 0.00119 0.72004 25. RY*( 2) H 3 0.00022 2.29802 26. RY*( 3) H 3 0.00021 2.15144 27. RY*( 4) H 3 0.00001 2.96039 28. RY*( 1) H 4 0.00119 0.72004 29. RY*( 2) H 4 0.00022 2.29802 30. RY*( 3) H 4 0.00021 2.15144 31. RY*( 4) H 4 0.00001 2.96039 32. RY*( 1) B 5 0.00100 0.54797 33. RY*( 2) B 5 0.00100 0.54797 34. RY*( 3) B 5 0.00066 0.60750 35. RY*( 4) B 5 0.00002 0.82441 36. RY*( 5) B 5 0.00000 3.51433 37. RY*( 6) B 5 0.00000 1.95291 38. RY*( 7) B 5 0.00000 1.63791 39. RY*( 8) B 5 0.00000 1.63061 40. RY*( 9) B 5 0.00000 1.94561 41. RY*( 10) B 5 0.00000 1.83605 42. RY*( 1) H 6 0.00014 0.83262 43. RY*( 2) H 6 0.00001 2.90679 44. RY*( 3) H 6 0.00001 2.33180 45. RY*( 4) H 6 0.00001 2.30098 46. RY*( 1) H 7 0.00014 0.83262 47. RY*( 2) H 7 0.00001 2.47539 48. RY*( 3) H 7 0.00001 2.76321 49. RY*( 4) H 7 0.00001 2.30098 50. RY*( 1) H 8 0.00014 0.83262 51. RY*( 2) H 8 0.00001 2.47539 52. RY*( 3) H 8 0.00001 2.76321 53. RY*( 4) H 8 0.00001 2.30098 54. BD*( 1) N 1 - H 2 0.00811 0.41826 55. BD*( 1) N 1 - H 3 0.00811 0.41826 56. BD*( 1) N 1 - H 4 0.00811 0.41826 57. BD*( 1) N 1 - B 5 0.00525 0.26736 58. BD*( 1) B 5 - H 6 0.00206 0.48726 59. BD*( 1) B 5 - H 7 0.00206 0.48726 60. BD*( 1) B 5 - H 8 0.00206 0.48726 ------------------------------- Total Lewis 17.95504 ( 99.7502%) Valence non-Lewis 0.03576 ( 0.1987%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1653 -0.0665 -0.0074 11.4968 16.5035 16.5182 Low frequencies --- 263.1199 631.5063 638.9272 Diagonal vibrational polarizability: 2.5457465 2.5457591 5.0327359 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 E Frequencies -- 263.1033 631.5063 638.9269 Red. masses -- 1.0078 5.0018 1.0452 Frc consts -- 0.0411 1.1753 0.2514 IR Inten -- 0.0000 14.0955 3.5560 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 -0.05 0.00 2 1 0.00 -0.45 0.00 0.00 0.00 0.36 0.00 0.21 0.00 3 1 0.39 0.22 0.00 0.00 0.00 0.36 0.02 0.18 -0.51 4 1 -0.39 0.22 0.00 0.00 0.00 0.36 -0.02 0.18 0.51 5 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.03 0.00 6 1 0.00 -0.36 0.00 -0.03 0.00 -0.29 0.00 0.15 0.00 7 1 -0.32 0.18 0.00 0.02 0.03 -0.29 -0.02 0.12 0.40 8 1 0.32 0.18 0.00 0.02 -0.03 -0.29 0.02 0.12 -0.40 4 5 6 E E E Frequencies -- 638.9286 1068.9507 1068.9509 Red. masses -- 1.0452 1.3343 1.3343 Frc consts -- 0.2514 0.8983 0.8983 IR Inten -- 3.5585 40.5369 40.5343 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 1 -0.17 0.00 0.59 0.00 -0.13 0.00 -0.07 0.00 0.45 3 1 -0.20 -0.02 -0.29 -0.03 -0.08 0.39 -0.11 -0.03 -0.22 4 1 -0.20 0.02 -0.29 0.03 -0.08 -0.39 -0.11 0.03 -0.22 5 5 0.03 0.00 0.00 0.00 -0.14 0.00 -0.14 0.00 0.00 6 1 -0.11 0.00 0.46 0.00 0.17 0.00 0.04 0.00 -0.63 7 1 -0.14 0.02 -0.23 -0.06 0.07 0.54 0.14 -0.06 0.32 8 1 -0.14 -0.02 -0.23 0.06 0.07 -0.55 0.14 0.06 0.31 7 8 9 A E E Frequencies -- 1196.2047 1203.2689 1203.2693 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9654 0.9050 0.9050 IR Inten -- 109.1037 3.4880 3.4889 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.02 3 1 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.01 4 1 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 -0.01 5 5 0.00 0.00 0.11 0.00 -0.07 0.00 0.07 0.00 0.00 6 1 0.17 0.00 -0.55 0.00 0.75 0.00 0.13 0.00 -0.28 7 1 -0.09 -0.15 -0.55 -0.38 0.09 -0.24 -0.53 0.38 0.14 8 1 -0.09 0.15 -0.55 0.38 0.09 0.24 -0.53 -0.38 0.14 10 11 12 A E E Frequencies -- 1329.7812 1676.5276 1676.5277 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2286 1.7480 1.7480 IR Inten -- 113.5811 27.5312 27.5311 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 2 1 0.21 0.00 -0.53 0.00 0.75 0.00 -0.15 0.00 0.29 3 1 -0.11 0.18 -0.53 0.39 0.08 0.25 0.52 0.39 -0.14 4 1 -0.11 -0.18 -0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 5 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 13 14 15 A E E Frequencies -- 2472.4048 2532.8084 2532.8090 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6800 4.2243 4.2243 IR Inten -- 67.1138 231.1554 231.1258 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 5 5 0.00 0.00 -0.04 0.00 0.10 0.00 0.10 0.00 0.00 6 1 0.56 0.00 0.15 0.00 0.01 0.00 -0.78 0.00 -0.21 7 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 -0.18 -0.35 0.11 8 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 -0.18 0.35 0.11 16 17 18 A E E Frequencies -- 3463.8919 3580.7681 3580.7685 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2604 8.2500 8.2500 IR Inten -- 2.5123 27.8820 27.8821 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 0.02 0.00 3 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 0.34 -0.57 -0.25 4 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 -0.34 -0.57 0.25 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55717 103.15317 103.15317 X 0.00000 -0.10357 0.99462 Y 0.00000 0.99462 0.10357 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52703 0.83966 0.83966 Rotational constants (GHZ): 73.49142 17.49574 17.49574 Zero-point vibrational energy 183982.0 (Joules/Mol) 43.97276 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.55 908.60 919.27 919.27 1537.98 (Kelvin) 1537.98 1721.07 1731.23 1731.23 1913.26 2412.15 2412.15 3557.23 3644.14 3644.14 4983.76 5151.92 5151.92 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.386 12.016 57.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.608 6.054 3.115 Vibration 1 0.670 1.740 1.641 Q Log10(Q) Ln(Q) Total Bot 0.126144D-21 -21.899134 -50.424620 Total V=0 0.215322D+11 10.333088 23.792814 Vib (Bot) 0.961226D-32 -32.017174 -73.722268 Vib (Bot) 1 0.737102D+00 -0.132473 -0.305029 Vib (V=0) 0.164077D+01 0.215048 0.495165 Vib (V=0) 1 0.139068D+01 0.143229 0.329796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192884D+04 3.285297 7.564676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000037 0.000004891 2 1 -0.000000356 -0.000000277 -0.000041813 3 1 0.000000213 -0.000000228 -0.000041616 4 1 0.000000143 0.000000389 -0.000041616 5 5 0.000000000 0.000000049 0.000223624 6 1 0.000001336 -0.000015144 -0.000034463 7 1 -0.000014134 0.000006431 -0.000034504 8 1 0.000012798 0.000008744 -0.000034504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223624 RMS 0.000049802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00264 0.01757 0.01757 0.04244 0.05831 Eigenvalues --- 0.05831 0.08904 0.08904 0.12355 0.14026 Eigenvalues --- 0.14026 0.19812 0.30429 0.50897 0.50897 Eigenvalues --- 0.61220 0.94758 0.94758 Angle between quadratic step and forces= 40.24 degrees. ClnCor: largest displacement from symmetrization is 4.61D-06 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 7. TrRot= 0.000000 0.000000 0.000142 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.38199 0.00000 0.00000 -0.00019 -0.00004 1.38195 X2 0.00000 0.00000 0.00000 0.00017 0.00017 0.00017 Y2 1.79638 0.00000 0.00000 0.00016 0.00016 1.79654 Z2 2.07290 -0.00004 0.00000 -0.00075 -0.00061 2.07229 X3 -1.55571 0.00000 0.00000 -0.00022 -0.00022 -1.55593 Y3 -0.89819 0.00000 0.00000 0.00006 0.00006 -0.89813 Z3 2.07290 -0.00004 0.00000 -0.00075 -0.00061 2.07229 X4 1.55571 0.00000 0.00000 0.00006 0.00006 1.55576 Y4 -0.89819 0.00000 0.00000 -0.00022 -0.00022 -0.89841 Z4 2.07290 -0.00004 0.00000 -0.00075 -0.00061 2.07229 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -1.77099 0.00022 0.00000 0.00115 0.00129 -1.76969 X6 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 Y6 -2.21251 -0.00002 0.00000 0.00014 0.00014 -2.21237 Z6 -2.34591 -0.00003 0.00000 0.00005 0.00019 -2.34572 X7 -1.91609 -0.00001 0.00000 0.00005 0.00005 -1.91604 Y7 1.10625 0.00001 0.00000 -0.00018 -0.00018 1.10607 Z7 -2.34591 -0.00003 0.00000 0.00005 0.00019 -2.34572 X8 1.91609 0.00001 0.00000 -0.00018 -0.00018 1.91591 Y8 1.10625 0.00001 0.00000 0.00005 0.00005 1.10630 Z8 -2.34591 -0.00003 0.00000 0.00005 0.00019 -2.34572 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.695975D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|6-31G(d,p)|B1H6N1|OJA16 |02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||Adduct v2 Frequency||0,1|N,0.,-0.0000000556,0.73132|H,0.,0.950601, 1.096933|H,-0.823244663,-0.4753005833,1.096933|H,0.823244663,-0.475300 5833,1.096933|B,0.,-0.0000000556,-0.937167|H,0.,-1.17081,-1.241402|H,- 1.0139511549,0.5854049167,-1.241402|H,1.0139511549,0.5854049167,-1.241 402||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246903|RMSD=5.597e-009 |RMSF=4.980e-005|ZeroPoint=0.0700751|Thermal=0.0739201|Dipole=0.,0.,2. 1885736|DipoleDeriv=-0.1986352,0.0000033,0.,-0.0000033,-0.1986704,0.00 00065,0.,-0.0000198,-0.6930973,0.2037857,-0.0000011,0.0000012,0.000000 1,0.1718201,-0.0372278,-0.0000056,-0.0606009,0.1659753,0.1798111,-0.01 38404,0.0322378,-0.0138393,0.1957952,0.0186131,0.0524749,0.0302906,0.1 659873,0.1798119,0.0138397,-0.032239,0.013841,0.1957944,0.0186111,-0.0 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028,0.00004181,-0.00000021,0.00000023,0.00004162,-0.00000014,-0.000000 39,0.00004162,0.,-0.00000005,-0.00022362,-0.00000134,0.00001514,0.0000 3446,0.00001413,-0.00000643,0.00003450,-0.00001280,-0.00000874,0.00003 450|||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 13:50:47 2019.