Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6124. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lp1916\Desktop\3rdyearlab1\Project\PLH_BORAZINE_OPT_63 1G_DP.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; --------------------- Borazine OPT freq PLH --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.50193 1.36117 -0.00002 H 0.91535 2.48251 -0.00016 B -1.42985 -0.24592 0.00008 H -2.60768 -0.4485 0.00005 B 0.92788 -1.11527 -0.00002 H 1.69219 -2.03404 -0.00016 N -0.90144 1.08347 -0.00004 H -1.54709 1.85976 0.00001 N 1.38909 0.23891 0.00008 H 2.38417 0.41007 0.00003 N -0.48763 -1.32237 -0.00004 H -0.83683 -2.26976 0.00001 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 5 0 0.501927 1.361169 -0.000021 2 1 0 0.915352 2.482511 -0.000164 3 5 0 -1.429851 -0.245923 0.000077 4 1 0 -2.607683 -0.448499 0.000048 5 5 0 0.927877 -1.115265 -0.000020 6 1 0 1.692191 -2.034044 -0.000161 7 7 0 -0.901437 1.083471 -0.000038 8 1 0 -1.547093 1.859756 0.000011 9 7 0 1.389089 0.238912 0.000084 10 1 0 2.384172 0.410065 0.000031 11 7 0 -0.487633 -1.322373 -0.000039 12 1 0 -0.836834 -2.269762 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195127 0.000000 3 B 2.512869 3.597823 0.000000 4 H 3.597857 4.582859 1.195126 0.000000 5 B 2.512799 3.597798 2.512894 3.597883 0.000000 6 H 3.597805 4.582876 3.597850 4.582889 1.195128 7 N 1.430576 2.293041 1.430563 2.293078 2.860215 8 H 2.108808 2.539972 2.108940 2.540254 3.869913 9 N 1.430565 2.293069 2.860330 4.055456 1.430563 10 H 2.108897 2.540170 3.870025 5.065150 2.108892 11 N 2.860179 4.055306 1.430566 2.293091 1.430581 12 H 3.869876 5.065003 2.108932 2.540257 2.108807 6 7 8 9 10 6 H 0.000000 7 N 4.055343 0.000000 8 H 5.065041 1.009698 0.000000 9 N 2.293077 2.441268 3.353849 0.000000 10 H 2.540178 3.353908 4.190042 1.009695 0.000000 11 N 2.293057 2.441172 3.353864 2.441249 3.353894 12 H 2.539986 3.353855 4.190154 3.353830 4.190030 11 12 11 N 0.000000 12 H 1.009697 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 5 0 -0.502335 1.361019 0.000021 2 1 0 -0.916095 2.482237 0.000164 3 5 0 1.429925 -0.245495 -0.000077 4 1 0 2.607817 -0.447718 -0.000048 5 5 0 -0.927543 -1.115543 0.000020 6 1 0 -1.691582 -2.034551 0.000161 7 7 0 0.901113 1.083741 0.000038 8 1 0 1.546536 1.860219 -0.000011 9 7 0 -1.389160 0.238496 -0.000084 10 1 0 -2.384295 0.409351 -0.000031 11 7 0 0.488029 -1.322227 0.000039 12 1 0 0.837514 -2.269511 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691696 5.2688086 2.6344946 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7527099393 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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=27364940. 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) = -242.684584825 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.39D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.04D+00 4.51D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.22D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.90D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.55D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.64D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 205 with 39 vectors. Isotropic polarizability for W= 0.000000 50.85 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) (A) (A) (A) (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) (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 -- -14.31547 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83517 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52457 -0.52455 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31992 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16898 0.19642 0.19643 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28694 0.34561 0.34565 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45506 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50092 0.55309 0.55310 0.63685 0.67021 Alpha virt. eigenvalues -- 0.76389 0.76398 0.79016 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83801 0.87420 0.88030 0.88497 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07214 1.07216 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20966 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30852 1.30853 1.31022 1.42167 Alpha virt. eigenvalues -- 1.42173 1.49849 1.66279 1.74480 1.74482 Alpha virt. eigenvalues -- 1.80269 1.80274 1.84802 1.84804 1.91406 Alpha virt. eigenvalues -- 1.93278 1.93282 1.98907 2.14876 2.14878 Alpha virt. eigenvalues -- 2.29927 2.32504 2.33074 2.33078 2.34718 Alpha virt. eigenvalues -- 2.34719 2.35663 2.37699 2.37699 2.44111 Alpha virt. eigenvalues -- 2.47261 2.49610 2.49611 2.59836 2.59839 Alpha virt. eigenvalues -- 2.71126 2.71130 2.73531 2.90042 2.90046 Alpha virt. eigenvalues -- 2.90133 3.11335 3.14802 3.14805 3.15226 Alpha virt. eigenvalues -- 3.44211 3.44219 3.56579 3.62924 3.62925 Alpha virt. eigenvalues -- 4.02047 4.16628 4.16632 4.31315 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31546 -14.31546 -6.74680 -6.74679 1 1 B 1S 0.00001 0.00000 0.00001 0.44302 -0.41674 2 2S 0.00015 0.00013 0.00015 0.02535 -0.02376 3 2PX -0.00028 0.00032 0.00020 0.00049 -0.00020 4 2PY -0.00032 -0.00008 -0.00013 -0.00128 0.00083 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00045 -0.00047 -0.00030 -0.00309 0.00449 7 3PX 0.00023 -0.00024 -0.00011 0.00221 0.00072 8 3PY 0.00019 0.00006 -0.00003 -0.00549 0.00052 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00007 0.00024 0.00018 -0.00376 0.00336 11 4YY 0.00017 -0.00001 0.00002 -0.00325 0.00396 12 4ZZ -0.00005 -0.00005 -0.00004 -0.00453 0.00430 13 4XY 0.00019 -0.00004 -0.00001 -0.00014 0.00023 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00001 0.00001 0.00001 -0.00051 0.00035 17 2S 0.00003 0.00001 0.00005 0.00404 -0.00080 18 3PX 0.00000 -0.00001 -0.00001 -0.00003 -0.00010 19 3PY 0.00002 0.00001 0.00001 0.00003 0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.48258 -0.62342 22 2S -0.00001 0.00004 0.00024 0.02760 -0.03553 23 2PX 0.00002 0.00002 -0.00034 -0.00141 0.00119 24 2PY -0.00001 0.00048 -0.00003 0.00027 -0.00012 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00018 -0.00012 -0.00069 -0.00357 0.00698 27 3PX -0.00010 -0.00004 0.00015 -0.00566 -0.00039 28 3PY 0.00002 -0.00036 0.00004 0.00118 0.00079 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00001 -0.00005 0.00010 -0.00360 0.00583 31 4YY -0.00004 0.00012 0.00028 -0.00413 0.00525 32 4ZZ 0.00002 -0.00001 -0.00007 -0.00494 0.00643 33 4XY -0.00001 -0.00021 0.00008 -0.00001 0.00024 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00001 -0.00054 0.00050 37 2S 0.00002 0.00001 0.00005 0.00402 -0.00071 38 3PX 0.00000 0.00000 0.00002 0.00003 0.00008 39 3PY 0.00000 -0.00001 0.00000 -0.00002 -0.00008 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00001 0.00000 0.00001 0.74612 0.65057 42 2S 0.00015 -0.00007 0.00018 0.04261 0.03701 43 2PX -0.00015 -0.00023 0.00033 0.00120 0.00062 44 2PY 0.00040 0.00005 0.00004 0.00144 0.00072 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00046 0.00034 -0.00044 -0.00674 -0.00834 47 3PX 0.00015 0.00020 -0.00017 0.00306 -0.00253 48 3PY -0.00026 0.00000 0.00007 0.00372 -0.00326 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00001 -0.00017 0.00024 -0.00627 -0.00600 51 4YY 0.00026 0.00002 0.00003 -0.00625 -0.00605 52 4ZZ -0.00005 0.00003 -0.00005 -0.00767 -0.00674 53 4XY -0.00011 0.00003 -0.00007 0.00013 -0.00053 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00001 0.00000 0.00001 -0.00073 -0.00043 57 2S 0.00003 0.00000 0.00005 0.00391 -0.00127 58 3PX 0.00000 0.00001 -0.00001 0.00002 0.00009 59 3PY -0.00002 0.00000 -0.00001 0.00002 0.00013 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.10934 0.80969 0.56364 0.00000 0.00029 62 2S -0.00379 0.02839 0.01983 0.00098 -0.00008 63 2PX -0.00004 0.00024 0.00016 -0.00021 0.00010 64 2PY -0.00005 0.00029 0.00019 -0.00026 0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00056 0.00365 0.00243 -0.00861 0.00080 67 3PX 0.00008 -0.00004 0.00004 0.00287 -0.00084 68 3PY 0.00006 -0.00007 0.00007 0.00360 -0.00174 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00089 -0.00697 -0.00487 0.00033 0.00030 71 4YY 0.00092 -0.00690 -0.00488 0.00030 0.00027 72 4ZZ 0.00095 -0.00691 -0.00478 0.00063 -0.00020 73 4XY -0.00004 0.00013 0.00007 -0.00017 0.00019 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00001 0.00017 0.00014 -0.00023 0.00003 77 2S -0.00001 -0.00033 -0.00031 0.00014 -0.00050 78 3PX -0.00001 0.00006 0.00002 -0.00010 0.00012 79 3PY -0.00002 0.00007 0.00003 -0.00015 0.00027 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.98165 0.03286 0.14323 -0.00010 -0.00016 82 2S 0.03444 0.00117 0.00510 0.00093 -0.00031 83 2PX -0.00044 -0.00001 -0.00005 0.00036 -0.00004 84 2PY 0.00008 0.00000 0.00001 -0.00012 -0.00020 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00439 0.00013 0.00053 -0.00822 0.00266 87 3PX 0.00005 -0.00003 -0.00014 -0.00467 0.00104 88 3PY -0.00001 -0.00002 0.00003 0.00150 0.00227 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00830 -0.00030 -0.00128 0.00000 -0.00038 91 4YY -0.00855 -0.00028 -0.00127 0.00039 -0.00016 92 4ZZ -0.00837 -0.00027 -0.00119 0.00065 -0.00012 93 4XY -0.00005 -0.00003 0.00001 0.00000 -0.00024 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00022 0.00001 0.00005 -0.00022 0.00007 97 2S -0.00043 -0.00003 -0.00015 0.00029 0.00022 98 3PX -0.00010 0.00000 0.00001 0.00023 0.00002 99 3PY 0.00002 -0.00001 0.00000 -0.00016 -0.00043 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.09818 -0.57320 0.80439 -0.00011 -0.00008 102 2S -0.00340 -0.02007 0.02827 0.00093 -0.00027 103 2PX -0.00002 -0.00009 0.00012 -0.00018 -0.00021 104 2PY 0.00005 0.00025 -0.00034 0.00034 -0.00012 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00051 -0.00262 0.00353 -0.00816 0.00236 107 3PX 0.00005 0.00002 0.00001 0.00226 0.00241 108 3PY -0.00008 -0.00011 -0.00005 -0.00439 0.00178 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00082 0.00497 -0.00700 0.00036 0.00000 111 4YY 0.00080 0.00481 -0.00687 0.00000 -0.00036 112 4ZZ 0.00086 0.00491 -0.00684 0.00065 -0.00013 113 4XY 0.00004 0.00006 -0.00008 0.00009 -0.00024 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00012 0.00019 -0.00022 0.00006 117 2S -0.00001 0.00020 -0.00040 0.00031 0.00011 118 3PX 0.00000 -0.00003 0.00002 -0.00019 -0.00048 119 3PY 0.00003 0.00007 -0.00006 0.00022 -0.00015 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88856 -0.83517 -0.83516 -0.55137 1 1 B 1S 0.78468 -0.06919 -0.02805 -0.04586 -0.03780 2 2S 0.04469 0.09788 0.04214 0.06890 0.06509 3 2PX 0.00051 0.02295 -0.09965 0.07819 0.03871 4 2PY -0.00126 -0.06219 -0.06038 -0.00972 -0.10501 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 6 3S 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0.00000 0.00000 110 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38287 103 2PX 0.00000 0.00000 0.54627 104 2PY 0.00000 0.00000 0.00000 0.49806 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 106 3S -0.03114 0.30355 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11735 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11220 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 110 4XX -0.00076 -0.00300 0.00000 0.00000 0.00000 111 4YY -0.00073 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118 3PX 0.00043 0.00115 0.00040 0.00000 0.00000 119 3PY 0.00314 0.00040 0.00012 0.00000 -0.00006 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00074 112 4ZZ 0.00004 0.00060 113 4XY 0.00000 0.00000 0.00047 114 4XZ 0.00000 0.00000 0.00000 0.00011 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 116 12 H 1S 0.00306 -0.00103 0.00120 0.00000 0.00000 117 2S 0.00232 -0.00096 0.00016 0.00000 0.00000 118 3PX -0.00001 -0.00001 -0.00003 0.00000 0.00000 119 3PY 0.00003 -0.00009 0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 116 117 118 119 120 116 12 H 1S 0.21647 117 2S 0.07938 0.07783 118 3PX 0.00000 0.00000 0.00062 119 3PY 0.00000 0.00000 0.00000 0.00099 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54676 3 2PX 0.60536 4 2PY 0.64046 5 2PZ 0.25166 6 3S 0.24550 7 3PX 0.04887 8 3PY 0.10961 9 3PZ 0.16726 10 4XX 0.02942 11 4YY 0.02439 12 4ZZ -0.02133 13 4XY 0.03122 14 4XZ 0.01502 15 4YZ 0.00679 16 2 H 1S 0.52870 17 2S 0.55200 18 3PX 0.00099 19 3PY 0.00456 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54678 23 2PX 0.64469 24 2PY 0.60113 25 2PZ 0.25166 26 3S 0.24547 27 3PX 0.11680 28 3PY 0.04158 29 3PZ 0.16725 30 4XX 0.02311 31 4YY 0.02934 32 4ZZ -0.02133 33 4XY 0.03258 34 4XZ 0.00581 35 4YZ 0.01601 36 4 H 1S 0.52869 37 2S 0.55201 38 3PX 0.00499 39 3PY 0.00056 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54678 43 2PX 0.61868 44 2PY 0.62712 45 2PZ 0.25166 46 3S 0.24546 47 3PX 0.07188 48 3PY 0.08648 49 3PZ 0.16727 50 4XX 0.02870 51 4YY 0.02749 52 4ZZ -0.02133 53 4XY 0.02884 54 4XZ 0.01190 55 4YZ 0.00992 56 6 H 1S 0.52870 57 2S 0.55200 58 3PX 0.00234 59 3PY 0.00320 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.85451 64 2PY 0.83978 65 2PZ 0.86381 66 3S 0.79853 67 3PX 0.34128 68 3PY 0.34394 69 3PZ 0.68626 70 4XX -0.00572 71 4YY -0.00586 72 4ZZ -0.01870 73 4XY 0.00793 74 4XZ 0.00090 75 4YZ 0.00079 76 8 H 1S 0.52088 77 2S 0.20144 78 3PX 0.00938 79 3PY 0.01090 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.80911 84 2PY 0.88519 85 2PZ 0.86380 86 3S 0.79853 87 3PX 0.34954 88 3PY 0.33570 89 3PZ 0.68624 90 4XX -0.00397 91 4YY -0.00326 92 4ZZ -0.01870 93 4XY 0.00359 94 4XZ 0.00057 95 4YZ 0.00112 96 10 H 1S 0.52088 97 2S 0.20144 98 3PX 0.01405 99 3PY 0.00624 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77180 103 2PX 0.87782 104 2PY 0.81647 105 2PZ 0.86382 106 3S 0.79860 107 3PX 0.33705 108 3PY 0.34824 109 3PZ 0.68625 110 4XX -0.00412 111 4YY -0.00470 112 4ZZ -0.01870 113 4XY 0.00517 114 4XZ 0.00106 115 4YZ 0.00063 116 12 H 1S 0.52088 117 2S 0.20144 118 3PX 0.00699 119 3PY 0.01329 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477769 0.383125 -0.009028 0.002909 -0.009012 0.002909 2 H 0.383125 0.779631 0.002908 -0.000098 0.002909 -0.000098 3 B -0.009028 0.002908 3.477674 0.383122 -0.009035 0.002909 4 H 0.002909 -0.000098 0.383122 0.779629 0.002908 -0.000098 5 B -0.009012 0.002909 -0.009035 0.002908 3.477679 0.383105 6 H 0.002909 -0.000098 0.002909 -0.000098 0.383105 0.779661 7 N 0.460204 -0.037328 0.460190 -0.037331 -0.017056 -0.000062 8 H -0.030051 -0.003447 -0.030042 -0.003443 0.000833 0.000008 9 N 0.460225 -0.037324 -0.017050 -0.000062 0.460206 -0.037334 10 H -0.030046 -0.003446 0.000833 0.000008 -0.030045 -0.003443 11 N -0.017058 -0.000062 0.460203 -0.037326 0.460170 -0.037343 12 H 0.000833 0.000008 -0.030044 -0.003445 -0.030043 -0.003445 7 8 9 10 11 12 1 B 0.460204 -0.030051 0.460225 -0.030046 -0.017058 0.000833 2 H -0.037328 -0.003447 -0.037324 -0.003446 -0.000062 0.000008 3 B 0.460190 -0.030042 -0.017050 0.000833 0.460203 -0.030044 4 H -0.037331 -0.003443 -0.000062 0.000008 -0.037326 -0.003445 5 B -0.017056 0.000833 0.460206 -0.030045 0.460170 -0.030043 6 H -0.000062 0.000008 -0.037334 -0.003443 -0.037343 -0.003445 7 N 6.334865 0.356210 -0.026633 0.002242 -0.026633 0.002242 8 H 0.356210 0.455265 0.002242 -0.000107 0.002242 -0.000107 9 N -0.026633 0.002242 6.334820 0.356217 -0.026632 0.002241 10 H 0.002242 -0.000107 0.356217 0.455255 0.002242 -0.000107 11 N -0.026633 0.002242 -0.026632 0.002242 6.334996 0.356217 12 H 0.002242 -0.000107 0.002241 -0.000107 0.356217 0.455252 Mulliken charges: 1 1 B 0.307223 2 H -0.086777 3 B 0.307359 4 H -0.086773 5 B 0.307381 6 H -0.086769 7 N -0.470910 8 H 0.250398 9 N -0.470916 10 H 0.250399 11 N -0.471015 12 H 0.250399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220446 3 B 0.220587 5 B 0.220612 7 N -0.220512 9 N -0.220517 11 N -0.220616 APT charges: 1 1 B 0.838105 2 H -0.206462 3 B 0.838045 4 H -0.206437 5 B 0.837797 6 H -0.206484 7 N -0.820637 8 H 0.188915 9 N -0.820359 10 H 0.188987 11 N -0.820379 12 H 0.188910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631642 3 B 0.631608 5 B 0.631313 7 N -0.631722 9 N -0.631372 11 N -0.631469 Electronic spatial extent (au): = 476.2303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= -0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2462 YY= -33.2459 ZZ= -36.8209 XY= 0.0001 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1915 YY= 1.1917 ZZ= -2.3832 XY= 0.0001 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5675 YYY= -7.0290 ZZZ= -0.0002 XYY= 12.5643 XXY= 7.0298 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0012 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8751 YYYY= -303.8587 ZZZZ= -36.6041 XXXY= -0.0015 XXXZ= 0.0017 YYYX= 0.0022 YYYZ= -0.0004 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -101.2921 XXZZ= -61.7536 YYZZ= -61.7513 XXYZ= -0.0001 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 1.977527099393D+02 E-N=-9.595079101987D+02 KE= 2.403805660161D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315468 21.954810 2 O -14.315460 21.954823 3 O -14.315458 21.954772 4 O -6.746796 10.796553 5 O -6.746788 10.795010 6 O -6.746786 10.794928 7 O -0.888564 1.825065 8 O -0.835172 1.979283 9 O -0.835163 1.979278 10 O -0.551368 1.276583 11 O -0.524567 1.473277 12 O -0.524552 1.473257 13 O -0.434049 1.481360 14 O -0.434040 1.481454 15 O -0.432018 1.596671 16 O -0.386434 0.902739 17 O -0.361338 1.143140 18 O -0.319915 1.188183 19 O -0.319911 1.188171 20 O -0.275942 1.475452 21 O -0.275933 1.475473 22 V 0.024235 1.052994 23 V 0.024237 1.052999 24 V 0.089526 1.039841 25 V 0.118240 1.085530 26 V 0.118255 1.085525 27 V 0.124963 1.392316 28 V 0.168976 1.091912 29 V 0.196424 1.111617 30 V 0.196426 1.111654 31 V 0.242537 0.752643 32 V 0.271833 1.069713 33 V 0.271837 1.069722 34 V 0.286935 1.027052 35 V 0.345611 1.607786 36 V 0.345651 1.608072 37 V 0.421031 1.588897 38 V 0.455051 1.253676 39 V 0.455057 1.253755 40 V 0.479111 1.516985 41 V 0.479123 1.516969 42 V 0.500925 1.391691 43 V 0.553092 2.133381 44 V 0.553100 2.133452 45 V 0.636846 3.007784 46 V 0.670209 2.914034 47 V 0.763891 2.072693 48 V 0.763979 2.072564 49 V 0.790164 2.857715 50 V 0.790173 2.857706 51 V 0.837992 2.552902 52 V 0.838007 2.552974 53 V 0.874203 1.922269 54 V 0.880297 2.876508 55 V 0.884974 2.851235 56 V 0.889081 2.602146 57 V 0.889082 2.602187 58 V 1.020875 2.261601 59 V 1.072142 2.406956 60 V 1.072164 2.406953 61 V 1.093473 2.039217 62 V 1.110881 2.632687 63 V 1.128944 2.032455 64 V 1.209637 2.101184 65 V 1.209657 2.101199 66 V 1.247142 2.313164 67 V 1.247153 2.313175 68 V 1.308516 2.291448 69 V 1.308528 2.291462 70 V 1.310220 2.176804 71 V 1.421674 2.745513 72 V 1.421730 2.745482 73 V 1.498490 2.514542 74 V 1.662785 3.325483 75 V 1.744799 3.159058 76 V 1.744819 3.159165 77 V 1.802692 3.024001 78 V 1.802741 3.023896 79 V 1.848020 2.818084 80 V 1.848040 2.818104 81 V 1.914057 2.886514 82 V 1.932780 3.310715 83 V 1.932819 3.310748 84 V 1.989074 3.270418 85 V 2.148758 3.311282 86 V 2.148783 3.311303 87 V 2.299272 3.603870 88 V 2.325043 3.123933 89 V 2.330742 3.548011 90 V 2.330782 3.548038 91 V 2.347182 3.141043 92 V 2.347194 3.141051 93 V 2.356635 3.796537 94 V 2.376985 3.711863 95 V 2.376991 3.711860 96 V 2.441110 3.419829 97 V 2.472610 3.627553 98 V 2.496097 3.783801 99 V 2.496111 3.783743 100 V 2.598360 3.553943 101 V 2.598389 3.553989 102 V 2.711262 4.140654 103 V 2.711296 4.140694 104 V 2.735307 3.729425 105 V 2.900423 4.501905 106 V 2.900463 4.501765 107 V 2.901327 4.661223 108 V 3.113351 4.564311 109 V 3.148022 4.608590 110 V 3.148050 4.608600 111 V 3.152257 5.005697 112 V 3.442110 5.692514 113 V 3.442192 5.692915 114 V 3.565791 6.696844 115 V 3.629244 7.638444 116 V 3.629254 7.638384 117 V 4.020467 7.867801 118 V 4.166278 9.795312 119 V 4.166320 9.795270 120 V 4.313152 8.870868 Total kinetic energy from orbitals= 2.403805660161D+02 Exact polarizability: 62.445 0.000 62.446 -0.001 0.000 27.644 Approx polarizability: 84.818 0.001 84.817 0.000 0.000 40.290 ******************************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: Borazine OPT freq PLH Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65182 2 B 1 S Val( 2S) 0.62935 0.07002 3 B 1 S Ryd( 3S) 0.00092 0.77038 4 B 1 S Ryd( 4S) 0.00018 3.14010 5 B 1 px Val( 2p) 0.51271 0.19260 6 B 1 px Ryd( 3p) 0.00467 0.46993 7 B 1 py Val( 2p) 0.72644 0.19858 8 B 1 py Ryd( 3p) 0.00345 0.60117 9 B 1 pz Val( 2p) 0.37019 0.01427 10 B 1 pz Ryd( 3p) 0.00048 0.44324 11 B 1 dxy Ryd( 3d) 0.00168 2.12569 12 B 1 dxz Ryd( 3d) 0.00110 1.57118 13 B 1 dyz Ryd( 3d) 0.00064 1.51652 14 B 1 dx2y2 Ryd( 3d) 0.00159 2.16121 15 B 1 dz2 Ryd( 3d) 0.00050 1.90434 16 H 2 S Val( 1S) 1.07585 0.00992 17 H 2 S Ryd( 2S) 0.00025 0.73752 18 H 2 px Ryd( 2p) 0.00006 2.46697 19 H 2 py Ryd( 2p) 0.00037 2.89546 20 H 2 pz Ryd( 2p) 0.00001 2.22592 21 B 3 S Cor( 1S) 1.99917 -6.65182 22 B 3 S Val( 2S) 0.62936 0.07003 23 B 3 S Ryd( 3S) 0.00092 0.77039 24 B 3 S Ryd( 4S) 0.00018 3.14009 25 B 3 px Val( 2p) 0.75208 0.19932 26 B 3 px Ryd( 3p) 0.00330 0.61692 27 B 3 py Val( 2p) 0.48707 0.19188 28 B 3 py Ryd( 3p) 0.00481 0.45418 29 B 3 pz Val( 2p) 0.37017 0.01428 30 B 3 pz Ryd( 3p) 0.00048 0.44321 31 B 3 dxy Ryd( 3d) 0.00184 2.05501 32 B 3 dxz Ryd( 3d) 0.00058 1.50998 33 B 3 dyz Ryd( 3d) 0.00116 1.57773 34 B 3 dx2y2 Ryd( 3d) 0.00142 2.23185 35 B 3 dz2 Ryd( 3d) 0.00050 1.90434 36 H 4 S Val( 1S) 1.07585 0.00992 37 H 4 S Ryd( 2S) 0.00025 0.73752 38 H 4 px Ryd( 2p) 0.00041 2.94688 39 H 4 py Ryd( 2p) 0.00002 2.41555 40 H 4 pz Ryd( 2p) 0.00001 2.22592 41 B 5 S Cor( 1S) 1.99917 -6.65183 42 B 5 S Val( 2S) 0.62935 0.07003 43 B 5 S Ryd( 3S) 0.00092 0.77049 44 B 5 S Ryd( 4S) 0.00018 3.14004 45 B 5 px Val( 2p) 0.59390 0.19487 46 B 5 px Ryd( 3p) 0.00420 0.51980 47 B 5 py Val( 2p) 0.64523 0.19632 48 B 5 py Ryd( 3p) 0.00391 0.55130 49 B 5 pz Val( 2p) 0.37018 0.01427 50 B 5 pz Ryd( 3p) 0.00048 0.44320 51 B 5 dxy Ryd( 3d) 0.00138 2.24961 52 B 5 dxz Ryd( 3d) 0.00093 1.55041 53 B 5 dyz Ryd( 3d) 0.00081 1.53730 54 B 5 dx2y2 Ryd( 3d) 0.00189 2.03728 55 B 5 dz2 Ryd( 3d) 0.00050 1.90433 56 H 6 S Val( 1S) 1.07585 0.00992 57 H 6 S Ryd( 2S) 0.00025 0.73752 58 H 6 px Ryd( 2p) 0.00018 2.62976 59 H 6 py Ryd( 2p) 0.00025 2.73267 60 H 6 pz Ryd( 2p) 0.00001 2.22592 61 N 7 S Cor( 1S) 1.99943 -14.13060 62 N 7 S Val( 2S) 1.38319 -0.58957 63 N 7 S Ryd( 3S) 0.00034 1.59069 64 N 7 S Ryd( 4S) 0.00002 3.78966 65 N 7 px Val( 2p) 1.55453 -0.25784 66 N 7 px Ryd( 3p) 0.00153 1.20618 67 N 7 py Val( 2p) 1.53343 -0.24719 68 N 7 py Ryd( 3p) 0.00179 1.22940 69 N 7 pz Val( 2p) 1.62703 -0.22314 70 N 7 pz Ryd( 3p) 0.00006 0.82005 71 N 7 dxy Ryd( 3d) 0.00038 2.72524 72 N 7 dxz Ryd( 3d) 0.00005 1.96726 73 N 7 dyz Ryd( 3d) 0.00006 1.96012 74 N 7 dx2y2 Ryd( 3d) 0.00015 2.54809 75 N 7 dz2 Ryd( 3d) 0.00040 2.36148 76 H 8 S Val( 1S) 0.56572 0.16532 77 H 8 S Ryd( 2S) 0.00101 0.62896 78 H 8 px Ryd( 2p) 0.00043 2.74859 79 H 8 py Ryd( 2p) 0.00046 2.85498 80 H 8 pz Ryd( 2p) 0.00039 2.26813 81 N 9 S Cor( 1S) 1.99943 -14.13060 82 N 9 S Val( 2S) 1.38319 -0.58958 83 N 9 S Ryd( 3S) 0.00034 1.59054 84 N 9 S Ryd( 4S) 0.00002 3.78981 85 N 9 px Val( 2p) 1.48953 -0.22504 86 N 9 px Ryd( 3p) 0.00234 1.27745 87 N 9 py Val( 2p) 1.59845 -0.28002 88 N 9 py Ryd( 3p) 0.00098 1.15812 89 N 9 pz Val( 2p) 1.62702 -0.22315 90 N 9 pz Ryd( 3p) 0.00005 0.82006 91 N 9 dxy Ryd( 3d) 0.00017 2.56289 92 N 9 dxz Ryd( 3d) 0.00007 1.94516 93 N 9 dyz Ryd( 3d) 0.00004 1.98222 94 N 9 dx2y2 Ryd( 3d) 0.00036 2.71046 95 N 9 dz2 Ryd( 3d) 0.00040 2.36148 96 H 10 S Val( 1S) 0.56571 0.16533 97 H 10 S Ryd( 2S) 0.00101 0.62894 98 H 10 px Ryd( 2p) 0.00053 3.07621 99 H 10 py Ryd( 2p) 0.00036 2.52734 100 H 10 pz Ryd( 2p) 0.00039 2.26812 101 N 11 S Cor( 1S) 1.99943 -14.13060 102 N 11 S Val( 2S) 1.38320 -0.58958 103 N 11 S Ryd( 3S) 0.00034 1.59029 104 N 11 S Ryd( 4S) 0.00002 3.78998 105 N 11 px Val( 2p) 1.58790 -0.27469 106 N 11 px Ryd( 3p) 0.00111 1.16965 107 N 11 py Val( 2p) 1.50006 -0.23034 108 N 11 py Ryd( 3p) 0.00220 1.26586 109 N 11 pz Val( 2p) 1.62703 -0.22314 110 N 11 pz Ryd( 3p) 0.00006 0.82006 111 N 11 dxy Ryd( 3d) 0.00025 2.62180 112 N 11 dxz Ryd( 3d) 0.00005 1.97863 113 N 11 dyz Ryd( 3d) 0.00007 1.94875 114 N 11 dx2y2 Ryd( 3d) 0.00029 2.65154 115 N 11 dz2 Ryd( 3d) 0.00040 2.36146 116 H 12 S Val( 1S) 0.56572 0.16533 117 H 12 S Ryd( 2S) 0.00101 0.62896 118 H 12 px Ryd( 2p) 0.00037 2.58045 119 H 12 py Ryd( 2p) 0.00051 3.02312 120 H 12 pz Ryd( 2p) 0.00039 2.26813 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74692 1.99917 2.23869 0.01521 4.25308 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74694 1.99917 2.23867 0.01521 4.25306 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74696 1.99917 2.23866 0.01521 4.25304 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10239 1.99943 6.09818 0.00478 8.10239 H 8 0.43199 0.00000 0.56572 0.00228 0.56801 N 9 -1.10240 1.99943 6.09819 0.00478 8.10240 H 10 0.43200 0.00000 0.56571 0.00228 0.56800 N 11 -1.10240 1.99943 6.09819 0.00478 8.10240 H 12 0.43199 0.00000 0.56572 0.00228 0.56801 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) 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 40.69812 1.30188 6 12 0 3 3 3 0.03 2(2) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 3(1) 1.80 41.27962 0.72038 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27962 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67711 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72038 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.2735 0.0093 0.7411 -0.0253 0.0001 0.0000 -0.0153 0.0000 0.0000 -0.0179 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0066 -0.0180 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8096 -0.0508 0.1617 -0.0278 0.0000 0.0000 0.0203 0.0000 0.0000 -0.0404 0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7597 -0.0103 -0.1922 -0.0122 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0064 0.0085 3. (1.82090) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0582 -0.0197 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0033 -0.0032 0.0000 0.0000 4. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.5105 -0.0566 -0.6489 -0.0119 -0.0001 0.0000 0.0431 0.0000 0.0000 -0.0138 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4527 -0.0157 0.6397 0.0026 0.0000 0.0000 0.0068 0.0000 0.0000 -0.0022 -0.0085 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7785 -0.0265 -0.1337 0.0046 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0223 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0189 0.0032 0.0000 6. (1.98437) BD ( 1) B 3 - N 7 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.3068 0.0180 0.7665 0.0550 0.0000 0.0000 -0.0335 0.0000 0.0000 -0.0304 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.3277 0.0101 -0.7118 0.0123 -0.0001 0.0000 -0.0054 0.0000 0.0000 -0.0048 -0.0085 7. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.5449 -0.0013 -0.6203 -0.0578 0.0000 0.0000 0.0451 0.0000 0.0000 -0.0026 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5464 0.0054 0.5618 -0.0150 -0.0001 0.0000 0.0072 0.0000 0.0000 -0.0004 -0.0085 8. (1.82090) BD ( 2) B 3 - N 11 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0462 -0.0405 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0011 0.0045 0.0000 0.0000 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 -0.5050 0.0172 -0.6074 0.0207 0.0001 0.0000 0.0232 0.0000 0.0000 -0.0043 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0123 0.0147 0.0000 10. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.2648 0.0494 -0.7820 -0.0301 0.0001 0.0000 0.0248 0.0000 0.0000 0.0378 0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.2134 0.0157 0.7541 -0.0028 0.0000 0.0000 0.0039 0.0000 0.0000 0.0060 0.0085 11. (1.82088) BD ( 2) B 5 - N 9 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 -0.0120 0.0602 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0045 -0.0013 0.0000 0.0000 12. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8172 -0.0386 0.1176 0.0431 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0442 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7803 -0.0056 -0.0722 0.0149 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0070 0.0085 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.5614 0.0083 0.6754 0.0100 0.0000 0.0000 0.0120 0.0000 0.0000 -0.0022 -0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0189 -0.0227 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8656 0.0129 -0.1486 -0.0022 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0115 0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0291 0.0050 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.3040 -0.0045 0.8239 0.0122 0.0000 0.0000 0.0079 0.0000 0.0000 0.0093 0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0102 -0.0277 0.0000 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00333) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0139 0.3099 -0.0379 -0.8387 0.0000 -0.0001 -0.2873 -0.0001 0.0000 -0.3361 -0.0480 23. (0.00273) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 -0.0768 0.9348 -0.0283 0.3453 0.0000 0.0001 -0.0102 -0.0001 -0.0001 0.0088 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0476 0.0165 -0.0001 0.9401 0.3371 0.0000 0.0001 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0103 -0.0594 -0.0279 0.1606 0.0000 0.0001 -0.2071 0.0000 0.0000 -0.2424 0.0305 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 -0.0001 0.0541 0.0171 0.0200 0.0063 0.0000 0.0000 0.7588 0.0001 0.0000 -0.6485 -0.0001 27. (0.00021) RY*( 6) B 1 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1349 0.9215 -0.0027 0.0468 0.0072 -0.1269 0.0000 0.0001 0.2195 0.0000 -0.0001 0.2568 0.0137 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0001 0.0000 0.0001 -0.0025 -0.7952 0.0000 -0.1924 0.5750 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 30. (0.00000) RY*( 9) B 1 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.73%) 31. (0.00001) RY*(10) B 1 s( 0.18%)p 1.27( 0.23%)d99.99( 99.58%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0121 0.0327 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.02%)p99.99( 99.98%) 34. (0.00001) RY*( 3) H 2 s( 0.14%)p99.99( 99.86%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00333) RY*( 1) B 3 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0398 -0.8812 0.0068 0.1515 0.0000 0.0000 -0.1475 0.0000 0.0000 0.4168 -0.0480 37. (0.00273) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0138 0.1688 -0.0807 0.9821 0.0000 0.0000 -0.0126 0.0000 0.0002 -0.0046 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0476 -0.0160 0.0001 0.1782 0.9827 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0293 0.1687 0.0050 -0.0290 0.0000 -0.0002 -0.1062 0.0000 0.0000 0.3007 0.0305 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 -0.0098 -0.0030 -0.0568 -0.0179 0.0000 0.0000 -0.9410 0.0000 0.0001 -0.3328 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1351 0.9214 0.0076 -0.1334 -0.0013 0.0229 0.0000 0.0011 0.1126 -0.0004 0.0001 -0.3185 0.0136 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0011 0.0000 -0.0001 0.0000 0.0000 -0.0025 -0.7952 0.0001 0.5942 -0.1206 -0.0003 -0.0001 43. (0.00000) RY*( 8) B 3 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 44. (0.00000) RY*( 9) B 3 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0343 -0.0059 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.15%)p99.99( 99.85%) 48. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00333) RY*( 1) B 5 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0131 0.0300 0.0258 0.5719 0.0310 0.6874 0.0000 -0.0001 0.4347 -0.0001 0.0000 -0.0807 -0.0480 51. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 -0.0630 0.7661 0.0523 -0.6373 0.0000 0.0001 0.0024 0.0000 0.0000 0.0133 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0159 0.0000 0.7620 -0.6456 0.0000 0.0001 53. (0.00072) RY*( 4) B 5 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0145 0.9311 0.0054 0.0190 -0.1095 0.0229 -0.1316 0.0000 0.0001 0.3136 0.0000 0.0000 -0.0583 0.0305 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0443 -0.0140 0.0369 0.0116 0.0000 0.0000 0.1822 -0.0001 0.0000 0.9814 0.0001 55. (0.00021) RY*( 6) B 5 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0049 0.0865 -0.0059 0.1040 0.0000 0.0002 -0.3322 0.0001 0.0000 0.0617 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0025 -0.7952 0.0000 -0.4015 -0.4544 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 58. (0.00000) RY*( 9) B 5 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0223 -0.0268 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.06%)p99.99( 99.94%) 62. (0.00001) RY*( 3) H 6 s( 0.09%)p99.99( 99.91%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0025 0.6149 0.0030 0.7394 0.0000 0.0001 -0.2563 0.0000 0.0000 0.0476 -0.0002 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.7652 -0.0006 -0.6363 0.0000 -0.0001 0.0179 0.0000 0.0000 0.0962 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8801 0.1926 0.0032 0.0219 0.0039 0.0264 0.0000 0.0001 0.3727 0.0000 0.0001 -0.0693 -0.2085 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.13%)d 0.72( 41.87%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.12%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.87%)d 1.39( 58.13%) 72. (0.00001) RY*( 9) N 7 s( 13.23%)p 0.54( 7.21%)d 6.01( 79.56%) 73. (0.00001) RY*(10) N 7 s( 5.31%)p 0.01( 0.04%)d17.83( 94.66%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0766 0.0919 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0001 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.7690 0.6393 0.0001 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.92( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0038 -0.9479 0.0007 0.1625 0.0000 0.0001 0.0870 0.0000 0.0000 -0.2458 -0.0002 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 -0.0001 0.0002 0.1682 0.0009 0.9809 0.0000 0.0000 -0.0922 0.0000 0.0000 -0.0327 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1925 -0.0050 -0.0338 0.0009 0.0058 0.0000 0.0000 -0.1265 0.0000 0.0000 0.3573 -0.2084 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 86. (0.00001) RY*( 9) N 9 s( 13.23%)p 0.55( 7.21%)d 6.01( 79.56%) 87. (0.00001) RY*(10) N 9 s( 5.30%)p 0.01( 0.04%)d17.85( 94.66%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1179 0.0203 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.1692 0.9856 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.90( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.56( 6.80%) 0.0000 -0.0249 0.0785 -0.0182 0.0013 0.3328 -0.0037 -0.9023 0.0000 0.0001 0.1694 0.0000 0.0000 0.1982 -0.0001 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9337 0.0003 0.3444 0.0000 -0.0001 -0.0743 0.0000 0.0000 0.0636 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8801 0.1924 0.0018 0.0120 -0.0048 -0.0323 0.0000 0.0001 -0.2464 0.0000 -0.0001 -0.2881 -0.2086 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.86%)d 1.39( 58.14%) 100. (0.00001) RY*( 9) N 11 s( 13.25%)p 0.54( 7.22%)d 6.00( 79.54%) 101. (0.00001) RY*(10) N 11 s( 5.29%)p 0.01( 0.04%)d17.90( 94.67%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0415 -0.1121 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.9382 -0.3462 0.0001 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.90( 98.48%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.2735 0.0093 0.7411 -0.0253 0.0001 0.0000 -0.0153 0.0000 0.0000 -0.0179 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0066 -0.0180 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8096 -0.0508 0.1617 -0.0278 0.0000 0.0000 0.0203 0.0000 0.0000 -0.0404 0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7597 -0.0103 -0.1922 -0.0122 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0064 0.0085 108. (0.17644) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0582 -0.0197 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0033 -0.0032 0.0000 0.0000 109. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.5105 -0.0566 -0.6489 -0.0119 -0.0001 0.0000 0.0431 0.0000 0.0000 -0.0138 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.4527 -0.0157 0.6397 0.0026 0.0000 0.0000 0.0068 0.0000 0.0000 -0.0022 -0.0085 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7785 -0.0265 -0.1337 0.0046 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0223 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0189 0.0032 0.0000 111. (0.01540) BD*( 1) B 3 - N 7 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.3068 0.0180 0.7665 0.0550 0.0000 0.0000 -0.0335 0.0000 0.0000 -0.0304 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.3277 0.0101 -0.7118 0.0123 -0.0001 0.0000 -0.0054 0.0000 0.0000 -0.0048 -0.0085 112. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.5449 -0.0013 -0.6203 -0.0578 0.0000 0.0000 0.0451 0.0000 0.0000 -0.0026 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5464 0.0054 0.5618 -0.0150 -0.0001 0.0000 0.0072 0.0000 0.0000 -0.0004 -0.0085 113. (0.17642) BD*( 2) B 3 - N 11 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0462 -0.0405 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0011 0.0045 0.0000 0.0000 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 -0.5050 0.0172 -0.6074 0.0207 0.0001 0.0000 0.0232 0.0000 0.0000 -0.0043 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0123 0.0147 0.0000 115. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.2648 0.0494 -0.7820 -0.0301 0.0001 0.0000 0.0248 0.0000 0.0000 0.0378 0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.2134 0.0157 0.7541 -0.0028 0.0000 0.0000 0.0039 0.0000 0.0000 0.0060 0.0085 116. (0.17643) BD*( 2) B 5 - N 9 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 -0.0120 0.0602 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0045 -0.0013 0.0000 0.0000 117. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.8172 -0.0386 0.1176 0.0431 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0442 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7803 -0.0056 -0.0722 0.0149 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0070 0.0085 118. (0.01234) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.5614 -0.0083 -0.6754 -0.0100 0.0000 0.0000 -0.0120 0.0000 0.0000 0.0022 0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0189 0.0227 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.8656 -0.0129 0.1486 0.0022 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0115 -0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0291 -0.0050 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.3040 0.0045 -0.8239 -0.0122 0.0000 0.0000 -0.0079 0.0000 0.0000 -0.0093 -0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0102 0.0277 0.0000 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 ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 348.8 90.0 351.1 2.3 90.0 164.7 4.1 3. BD ( 2) B 1 - N 7 90.0 348.8 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) B 1 - N 9 90.0 231.7 90.0 229.4 2.3 90.0 55.8 4.1 6. BD ( 1) B 3 - N 7 90.0 111.7 90.0 109.4 2.3 90.0 295.8 4.1 7. BD ( 1) B 3 - N 11 90.0 228.8 90.0 231.1 2.3 90.0 44.7 4.1 8. BD ( 2) B 3 - N 11 90.0 228.8 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 5 - N 9 90.0 108.8 90.0 111.2 2.3 90.0 284.7 4.1 11. BD ( 2) B 5 - N 9 90.0 108.8 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 11 90.0 351.7 90.0 349.4 2.3 90.0 175.8 4.1 108. BD*( 2) B 1 - N 7 90.0 348.8 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 3 - N 11 90.0 228.8 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 5 - N 9 90.0 108.8 0.0 0.0 90.0 0.0 0.0 90.0 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) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 7 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 9 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 37. RY*( 2) B 3 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /111. BD*( 1) B 3 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /112. BD*( 1) B 3 - N 11 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 38. RY*( 3) B 3 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 42. RY*( 7) B 3 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /113. BD*( 2) B 3 - N 11 37.57 0.33 0.100 4. BD ( 1) B 1 - N 9 / 51. RY*( 2) B 5 1.29 1.11 0.034 4. BD ( 1) B 1 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 4. BD ( 1) B 1 - N 9 /115. BD*( 1) B 5 - N 9 5.01 1.19 0.069 4. BD ( 1) B 1 - N 9 /117. BD*( 1) B 5 - N 11 0.63 1.19 0.025 4. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /117. BD*( 1) B 5 - N 11 3.38 0.91 0.050 6. BD ( 1) B 3 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 6. BD ( 1) B 3 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 6. BD ( 1) B 3 - N 7 /109. BD*( 1) B 1 - N 9 0.63 1.19 0.025 6. BD ( 1) B 3 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 6. BD ( 1) B 3 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.11 0.034 7. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 7. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 9 0.63 1.19 0.025 7. BD ( 1) B 3 - N 11 /117. BD*( 1) B 5 - N 11 5.01 1.19 0.069 7. BD ( 1) B 3 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 8. BD ( 2) B 3 - N 11 / 52. RY*( 3) B 5 0.95 1.85 0.039 8. BD ( 2) B 3 - N 11 / 56. RY*( 7) B 5 1.17 1.08 0.033 8. BD ( 2) B 3 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 8. BD ( 2) B 3 - N 11 /113. BD*( 2) B 3 - N 11 0.72 0.33 0.014 8. BD ( 2) B 3 - N 11 /116. BD*( 2) B 5 - N 9 37.57 0.33 0.100 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /109. BD*( 1) B 1 - N 9 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /112. BD*( 1) B 3 - N 11 3.38 0.91 0.050 10. BD ( 1) B 5 - N 9 / 23. RY*( 2) B 1 1.29 1.11 0.034 10. BD ( 1) B 5 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 9 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 10. BD ( 1) B 5 - N 9 /109. BD*( 1) B 1 - N 9 5.01 1.19 0.069 10. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 10. BD ( 1) B 5 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 2) B 5 - N 9 / 24. RY*( 3) B 1 0.95 1.85 0.039 11. BD ( 2) B 5 - N 9 / 28. RY*( 7) B 1 1.18 1.08 0.033 11. BD ( 2) B 5 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 11. BD ( 2) B 5 - N 9 /108. BD*( 2) B 1 - N 7 37.58 0.33 0.100 11. BD ( 2) B 5 - N 9 /116. BD*( 2) B 5 - N 9 0.72 0.33 0.014 12. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.11 0.034 12. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 12. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 7 0.63 1.19 0.025 12. BD ( 1) B 5 - N 11 /112. BD*( 1) B 3 - N 11 5.01 1.19 0.069 12. BD ( 1) B 5 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 12. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 36. RY*( 1) B 3 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 3 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /112. BD*( 1) B 3 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /117. BD*( 1) B 5 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 3 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /117. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 17. CR ( 1) B 3 /117. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 5 /109. BD*( 1) B 1 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /112. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 37. RY*( 2) B 3 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /111. BD*( 1) B 3 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /109. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /115. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /112. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /117. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.60 0.75 0.104 113. BD*( 2) B 3 - N 11 / 38. RY*( 3) B 3 0.52 1.51 0.084 113. BD*( 2) B 3 - N 11 / 42. RY*( 7) B 3 1.60 0.75 0.104 116. BD*( 2) B 5 - N 9 / 52. RY*( 3) B 5 0.52 1.51 0.084 116. BD*( 2) B 5 - N 9 / 56. RY*( 7) B 5 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40386 111(v),115(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68876 111(g),119(v),118(g),110(v) 37(v),112(v) 3. BD ( 2) B 1 - N 7 1.82090 -0.27142 113(v),42(v),38(v),75(v) 108(g) 4. BD ( 1) B 1 - N 9 1.98437 -0.68877 115(g),118(v),119(g),114(v) 51(v),117(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40387 107(v),117(v),64(v),92(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68878 107(g),120(v),118(g),106(v) 23(v),109(v) 7. BD ( 1) B 3 - N 11 1.98437 -0.68878 117(g),118(v),120(g),114(v) 51(v),115(v) 8. BD ( 2) B 3 - N 11 1.82090 -0.27142 116(v),56(v),52(v),103(v) 113(g) 9. BD ( 1) B 5 - H 6 1.98670 -0.40387 112(v),109(v),78(v),92(v) 10. BD ( 1) B 5 - N 9 1.98437 -0.68877 109(g),120(v),119(g),106(v) 23(v),107(v) 11. BD ( 2) B 5 - N 9 1.82088 -0.27142 108(v),28(v),24(v),89(v) 116(g) 12. BD ( 1) B 5 - N 11 1.98437 -0.68876 112(g),119(v),120(g),110(v) 37(v),111(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61485 109(v),112(v),107(g),111(g) 36(v),22(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61486 107(v),117(v),109(g),115(g) 50(v),22(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61484 115(v),111(v),112(g),117(g) 50(v),36(v) 16. CR ( 1) B 1 1.99917 -6.65245 111(v),115(v),119(v),118(v) 17. CR ( 1) B 3 1.99917 -6.65245 107(v),117(v),118(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65245 109(v),112(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13093 23(v),37(v),107(g),111(g) 20. CR ( 1) N 9 1.99943 -14.13094 23(v),51(v),109(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13093 37(v),51(v),117(g),112(g) 22. RY*( 1) B 1 0.00333 0.91858 23. RY*( 2) B 1 0.00273 0.42622 24. RY*( 3) B 1 0.00202 1.57578 25. RY*( 4) B 1 0.00072 0.92302 26. RY*( 5) B 1 0.00042 2.00900 27. RY*( 6) B 1 0.00021 2.78046 28. RY*( 7) B 1 0.00012 0.81063 29. RY*( 8) B 1 0.00000 1.14395 30. RY*( 9) B 1 0.00000 2.16678 31. RY*( 10) B 1 0.00001 1.89076 32. RY*( 1) H 2 0.00025 0.73518 33. RY*( 2) H 2 0.00001 2.46684 34. RY*( 3) H 2 0.00001 2.89525 35. RY*( 4) H 2 0.00001 2.22592 36. RY*( 1) B 3 0.00333 0.91854 37. RY*( 2) B 3 0.00273 0.42621 38. RY*( 3) B 3 0.00202 1.57579 39. RY*( 4) B 3 0.00072 0.92321 40. RY*( 5) B 3 0.00042 2.00903 41. RY*( 6) B 3 0.00021 2.78008 42. RY*( 7) B 3 0.00012 0.81062 43. RY*( 8) B 3 0.00000 2.16836 44. RY*( 9) B 3 0.00000 1.14394 45. RY*( 10) B 3 0.00001 1.88935 46. RY*( 1) H 4 0.00025 0.73518 47. RY*( 2) H 4 0.00001 2.94656 48. RY*( 3) H 4 0.00001 2.41552 49. RY*( 4) H 4 0.00001 2.22592 50. RY*( 1) B 5 0.00333 0.91850 51. RY*( 2) B 5 0.00273 0.42621 52. RY*( 3) B 5 0.00202 1.57580 53. RY*( 4) B 5 0.00072 0.92334 54. RY*( 5) B 5 0.00042 2.00900 55. RY*( 6) B 5 0.00021 2.78001 56. RY*( 7) B 5 0.00012 0.81064 57. RY*( 8) B 5 0.00000 1.14389 58. RY*( 9) B 5 0.00000 2.16657 59. RY*( 10) B 5 0.00001 1.89123 60. RY*( 1) H 6 0.00025 0.73518 61. RY*( 2) H 6 0.00001 2.62973 62. RY*( 3) H 6 0.00001 2.73236 63. RY*( 4) H 6 0.00001 2.22592 64. RY*( 1) N 7 0.00156 1.47224 65. RY*( 2) N 7 0.00095 1.19037 66. RY*( 3) N 7 0.00010 2.12646 67. RY*( 4) N 7 0.00009 1.25244 68. RY*( 5) N 7 0.00004 1.98332 69. RY*( 6) N 7 0.00003 2.50510 70. RY*( 7) N 7 0.00002 3.43752 71. RY*( 8) N 7 0.00000 1.51158 72. RY*( 9) N 7 0.00001 2.49626 73. RY*( 10) N 7 0.00001 2.22124 74. RY*( 1) H 8 0.00102 0.69909 75. RY*( 2) H 8 0.00039 2.26813 76. RY*( 3) H 8 0.00035 2.51069 77. RY*( 4) H 8 0.00001 3.01249 78. RY*( 1) N 9 0.00156 1.47232 79. RY*( 2) N 9 0.00095 1.19034 80. RY*( 3) N 9 0.00010 2.12596 81. RY*( 4) N 9 0.00009 1.25263 82. RY*( 5) N 9 0.00004 1.98330 83. RY*( 6) N 9 0.00003 2.50513 84. RY*( 7) N 9 0.00002 3.43950 85. RY*( 8) N 9 0.00000 1.51141 86. RY*( 9) N 9 0.00001 2.49468 87. RY*( 10) N 9 0.00001 2.22126 88. RY*( 1) H 10 0.00102 0.69909 89. RY*( 2) H 10 0.00039 2.26812 90. RY*( 3) H 10 0.00035 2.51067 91. RY*( 4) H 10 0.00001 3.01248 92. RY*( 1) N 11 0.00156 1.47217 93. RY*( 2) N 11 0.00095 1.19038 94. RY*( 3) N 11 0.00010 2.12566 95. RY*( 4) N 11 0.00009 1.25230 96. RY*( 5) N 11 0.00004 1.98331 97. RY*( 6) N 11 0.00003 2.50510 98. RY*( 7) N 11 0.00002 3.44119 99. RY*( 8) N 11 0.00000 1.51171 100. RY*( 9) N 11 0.00001 2.49299 101. RY*( 10) N 11 0.00001 2.22155 102. RY*( 1) H 12 0.00102 0.69911 103. RY*( 2) H 12 0.00039 2.26813 104. RY*( 3) H 12 0.00035 2.51069 105. RY*( 4) H 12 0.00001 3.01247 106. BD*( 1) B 1 - H 2 0.00614 0.50949 107. BD*( 1) B 1 - N 7 0.01540 0.50528 108. BD*( 2) B 1 - N 7 0.17644 0.06324 116(v),113(v),28(g),24(g) 109. BD*( 1) B 1 - N 9 0.01540 0.50529 110. BD*( 1) B 3 - H 4 0.00614 0.50948 111. BD*( 1) B 3 - N 7 0.01540 0.50532 112. BD*( 1) B 3 - N 11 0.01540 0.50531 113. BD*( 2) B 3 - N 11 0.17642 0.06324 108(v),116(v),42(g),38(g) 114. BD*( 1) B 5 - H 6 0.00614 0.50949 115. BD*( 1) B 5 - N 9 0.01540 0.50530 116. BD*( 2) B 5 - N 9 0.17643 0.06323 108(v),113(v),56(g),52(g) 117. BD*( 1) B 5 - N 11 0.01540 0.50529 118. BD*( 1) N 7 - H 8 0.01234 0.49146 119. BD*( 1) N 9 - H 10 0.01234 0.49146 120. BD*( 1) N 11 - H 12 0.01234 0.49146 ------------------------------- Total Lewis 41.27962 ( 98.2848%) Valence non-Lewis 0.67711 ( 1.6122%) Rydberg non-Lewis 0.04327 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (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 --- -18.0278 -16.9448 -5.8492 -0.0010 -0.0009 0.0006 Low frequencies --- 289.0655 289.4428 404.3163 Diagonal vibrational polarizability: 7.3622481 7.3622311 14.1165503 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 -- 289.0651 289.4422 404.3163 Red. masses -- 2.9260 2.9290 1.9280 Frc consts -- 0.1440 0.1446 0.1857 IR Inten -- 0.0000 0.0000 23.5401 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.10 2 1 0.00 0.00 -0.46 0.00 0.00 -0.52 0.00 0.00 0.53 3 5 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.10 4 1 0.00 0.00 0.68 0.00 0.00 -0.13 0.00 0.00 0.53 5 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.10 6 1 0.00 0.00 -0.22 0.00 0.00 0.66 0.00 0.00 0.53 7 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 -0.13 8 1 0.00 0.00 -0.09 0.00 0.00 0.25 0.00 0.00 0.16 9 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.13 10 1 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 0.16 11 7 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.13 12 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 524.6942 524.8645 710.1634 Red. masses -- 6.4549 6.4530 1.1572 Frc consts -- 1.0470 1.0474 0.3438 IR Inten -- 0.6285 0.6333 0.0337 Atom AN X Y Z X Y Z X Y Z 1 5 0.17 -0.15 0.00 -0.04 0.31 0.00 0.00 0.00 0.02 2 1 -0.13 -0.26 0.00 -0.23 0.23 0.00 0.00 0.00 -0.06 3 5 -0.14 0.14 0.00 -0.33 0.00 0.00 0.00 0.00 -0.05 4 1 -0.19 -0.20 0.00 -0.30 0.17 0.00 0.00 0.00 0.13 5 5 -0.24 -0.27 0.00 0.09 -0.10 0.00 0.00 0.00 0.03 6 1 -0.22 -0.28 0.00 -0.21 0.14 0.00 0.00 0.00 -0.08 7 7 0.24 0.27 0.00 -0.12 0.13 0.00 0.00 0.00 -0.04 8 1 0.22 0.28 0.00 0.15 -0.10 0.00 0.00 0.00 0.46 9 7 0.13 -0.19 0.00 0.34 0.02 0.00 0.00 0.00 0.07 10 1 0.19 0.13 0.00 0.30 -0.13 0.00 0.00 0.00 -0.81 11 7 -0.21 0.14 0.00 0.01 -0.32 0.00 0.00 0.00 -0.03 12 1 0.07 0.24 0.00 0.20 -0.25 0.00 0.00 0.00 0.31 7 8 9 A A A Frequencies -- 710.9126 732.6710 864.5043 Red. masses -- 1.1572 1.2615 7.4068 Frc consts -- 0.3446 0.3990 3.2615 IR Inten -- 0.0066 59.9550 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 2 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.01 -0.02 0.00 3 5 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.08 -0.02 0.00 0.00 5 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.01 0.00 6 1 0.00 0.00 0.11 0.00 0.00 0.08 0.01 0.02 0.00 7 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.26 -0.31 0.00 8 1 0.00 0.00 -0.65 0.00 0.00 0.57 -0.26 -0.32 0.00 9 7 0.00 0.00 0.01 0.00 0.00 0.02 0.40 -0.07 0.00 10 1 0.00 0.00 -0.09 0.00 0.00 0.54 0.40 -0.07 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.14 0.38 0.00 12 1 0.00 0.00 0.73 0.00 0.00 0.58 -0.14 0.38 0.00 10 11 12 A A A Frequencies -- 927.7680 927.9065 937.1411 Red. masses -- 1.4798 1.4790 1.4548 Frc consts -- 0.7505 0.7503 0.7528 IR Inten -- 0.0082 0.0086 236.0442 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 0.10 2 1 0.00 0.00 0.45 0.00 0.00 -0.64 0.00 0.00 -0.49 3 5 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 0.10 4 1 0.00 0.00 -0.78 0.00 0.00 -0.08 0.00 0.00 -0.49 5 5 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 0.10 6 1 0.00 0.00 0.32 0.00 0.00 0.70 0.00 0.00 -0.50 7 7 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.06 8 1 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.00 0.27 9 7 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.28 11 7 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.06 12 1 0.00 0.00 0.11 0.00 0.00 -0.15 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 944.2527 944.7252 945.0553 Red. masses -- 1.6509 1.6556 5.6064 Frc consts -- 0.8673 0.8706 2.9502 IR Inten -- 0.0036 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 0.12 0.00 0.12 -0.01 0.00 -0.12 0.37 0.00 2 1 0.12 0.18 0.00 0.66 0.18 0.00 -0.03 0.43 0.00 3 5 -0.11 -0.06 0.00 -0.10 0.09 0.00 0.37 -0.05 0.00 4 1 -0.19 -0.48 0.00 -0.03 0.51 0.00 0.40 -0.01 0.00 5 5 0.11 -0.04 0.00 -0.05 -0.10 0.00 -0.25 -0.32 0.00 6 1 0.55 -0.40 0.00 0.07 -0.21 0.00 -0.23 -0.38 0.00 7 7 0.05 -0.01 0.00 -0.04 -0.07 0.00 -0.01 -0.02 0.00 8 1 0.26 -0.18 0.00 0.01 -0.13 0.00 0.02 -0.02 0.00 9 7 -0.07 -0.02 0.00 -0.06 0.04 0.00 0.00 0.00 0.00 10 1 -0.11 -0.22 0.00 -0.03 0.24 0.00 -0.02 0.03 0.00 11 7 -0.02 0.08 0.00 0.05 0.00 0.00 0.00 0.01 0.00 12 1 0.04 0.12 0.00 0.30 0.09 0.00 0.05 0.01 0.00 16 17 18 A A A Frequencies -- 1052.2051 1080.6469 1080.9614 Red. masses -- 1.0306 1.2586 1.2599 Frc consts -- 0.6723 0.8659 0.8673 IR Inten -- 0.0001 0.1990 0.1947 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.00 0.00 -0.02 0.05 0.00 -0.02 -0.01 0.00 2 1 -0.46 -0.17 0.00 -0.03 0.04 0.00 -0.48 -0.18 0.00 3 5 0.00 -0.01 0.00 -0.02 0.03 0.00 -0.05 0.00 0.00 4 1 0.08 0.48 0.00 0.05 0.44 0.00 -0.09 -0.26 0.00 5 5 -0.01 0.00 0.00 0.00 0.03 0.00 -0.04 -0.03 0.00 6 1 0.38 -0.31 0.00 -0.34 0.31 0.00 -0.22 0.12 0.00 7 7 0.02 -0.02 0.00 0.08 -0.04 0.00 0.01 -0.05 0.00 8 1 0.23 -0.19 0.00 0.43 -0.33 0.00 0.21 -0.21 0.00 9 7 0.00 0.02 0.00 -0.03 -0.08 0.00 -0.02 0.05 0.00 10 1 0.05 0.30 0.00 -0.11 -0.52 0.00 0.02 0.32 0.00 11 7 -0.02 -0.01 0.00 -0.01 0.03 0.00 0.09 0.03 0.00 12 1 -0.28 -0.10 0.00 0.00 0.04 0.00 0.58 0.21 0.00 19 20 21 A A A Frequencies -- 1245.4266 1314.1793 1399.7957 Red. masses -- 4.3089 1.4720 1.9452 Frc consts -- 3.9378 1.4978 2.2457 IR Inten -- 0.0001 0.0006 10.8349 Atom AN X Y Z X Y Z X Y Z 1 5 -0.27 -0.10 0.00 -0.01 0.00 0.00 0.02 0.09 0.00 2 1 0.27 0.10 0.00 -0.23 -0.09 0.00 -0.14 0.05 0.00 3 5 0.05 0.28 0.00 0.00 0.01 0.00 -0.08 -0.13 0.00 4 1 -0.05 -0.28 0.00 0.04 0.24 0.00 -0.01 0.34 0.00 5 5 0.22 -0.18 0.00 0.01 -0.01 0.00 0.16 -0.11 0.00 6 1 -0.22 0.18 0.00 0.19 -0.16 0.00 -0.33 0.31 0.00 7 7 0.11 -0.09 0.00 0.08 -0.07 0.00 0.07 -0.03 0.00 8 1 0.29 -0.24 0.00 -0.39 0.33 0.00 -0.44 0.39 0.00 9 7 0.02 0.14 0.00 0.02 0.11 0.00 -0.07 -0.04 0.00 10 1 0.07 0.38 0.00 -0.09 -0.50 0.00 0.01 0.44 0.00 11 7 -0.14 -0.05 0.00 -0.10 -0.04 0.00 -0.01 0.08 0.00 12 1 -0.36 -0.13 0.00 0.48 0.18 0.00 -0.17 0.03 0.00 22 23 24 A A A Frequencies -- 1400.3703 1492.2013 1492.5323 Red. masses -- 1.9478 4.2257 4.2311 Frc consts -- 2.2505 5.5437 5.5533 IR Inten -- 10.9988 493.9664 494.0712 Atom AN X Y Z X Y Z X Y Z 1 5 -0.19 -0.05 0.00 0.18 -0.09 0.00 0.18 0.16 0.00 2 1 0.41 0.18 0.00 -0.07 -0.20 0.00 -0.23 0.03 0.00 3 5 0.03 -0.15 0.00 0.13 -0.15 0.00 0.12 0.22 0.00 4 1 0.13 0.31 0.00 0.19 0.08 0.00 0.05 -0.23 0.00 5 5 0.00 0.09 0.00 0.21 -0.16 0.00 0.10 0.14 0.00 6 1 0.16 0.00 0.00 -0.19 0.16 0.00 0.13 0.15 0.00 7 7 0.04 0.07 0.00 -0.22 0.18 0.00 -0.05 -0.08 0.00 8 1 0.18 -0.04 0.00 0.46 -0.39 0.00 -0.08 -0.06 0.00 9 7 0.05 -0.06 0.00 -0.06 0.14 0.00 -0.09 -0.24 0.00 10 1 0.14 0.41 0.00 -0.13 -0.26 0.00 0.05 0.54 0.00 11 7 -0.07 -0.01 0.00 -0.17 0.02 0.00 -0.21 -0.13 0.00 12 1 0.55 0.23 0.00 0.28 0.19 0.00 0.50 0.13 0.00 25 26 27 A A A Frequencies -- 2639.7417 2639.7942 2649.6991 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5108 4.5110 4.5541 IR Inten -- 283.8571 283.7936 0.0024 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.03 -0.07 0.00 0.02 -0.05 0.00 2 1 0.00 -0.02 0.00 -0.28 0.76 0.00 -0.20 0.54 0.00 3 5 -0.07 0.01 0.00 0.04 0.00 0.00 -0.05 0.01 0.00 4 1 0.70 -0.12 0.00 -0.39 0.06 0.00 0.56 -0.10 0.00 5 5 -0.04 -0.05 0.00 -0.03 -0.03 0.00 0.04 0.04 0.00 6 1 0.44 0.53 0.00 0.27 0.32 0.00 -0.37 -0.44 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 3641.8108 3643.6011 3643.6598 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4145 8.4173 8.4176 IR Inten -- 0.0184 39.7656 39.7556 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.03 0.03 0.00 -0.03 -0.03 0.00 -0.03 -0.03 0.00 8 1 -0.37 -0.44 0.00 0.37 0.45 0.00 0.36 0.44 0.00 9 7 -0.04 0.01 0.00 -0.06 0.01 0.00 0.01 0.00 0.00 10 1 0.58 -0.10 0.00 0.77 -0.13 0.00 -0.20 0.03 0.00 11 7 0.01 -0.04 0.00 0.00 0.02 0.00 0.02 -0.05 0.00 12 1 -0.19 0.53 0.00 0.08 -0.21 0.00 -0.27 0.74 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.50961 342.53307 685.04268 X 0.99943 0.03389 0.00000 Y -0.03389 0.99943 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25288 0.25286 0.12644 Rotational constants (GHZ): 5.26917 5.26881 2.63449 Zero-point vibrational energy 245797.3 (Joules/Mol) 58.74698 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.90 416.44 581.72 754.92 755.16 (Kelvin) 1021.77 1022.84 1054.15 1243.83 1334.85 1335.05 1348.34 1358.57 1359.25 1359.72 1513.89 1554.81 1555.26 1791.89 1890.81 2013.99 2014.82 2146.94 2147.42 3797.99 3798.07 3812.32 5239.75 5242.32 5242.41 Zero-point correction= 0.093619 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099775 Thermal correction to Gibbs Free Energy= 0.065492 Sum of electronic and zero-point Energies= -242.590966 Sum of electronic and thermal Energies= -242.585754 Sum of electronic and thermal Enthalpies= -242.584810 Sum of electronic and thermal Free Energies= -242.619092 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.443 72.153 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.482 7.172 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.693 1.477 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.751019D-30 -30.124349 -69.363878 Total V=0 0.865829D+13 12.937432 29.789538 Vib (Bot) 0.257869D-42 -42.588601 -98.063877 Vib (Bot) 1 0.661895D+00 -0.179211 -0.412649 Vib (Bot) 2 0.660897D+00 -0.179866 -0.414158 Vib (Bot) 3 0.439437D+00 -0.357103 -0.822261 Vib (Bot) 4 0.306308D+00 -0.513842 -1.183164 Vib (Bot) 5 0.306160D+00 -0.514051 -1.183646 Vib (V=0) 0.297290D+01 0.473181 1.089539 Vib (V=0) 1 0.132952D+01 0.123695 0.284819 Vib (V=0) 2 0.132872D+01 0.123435 0.284220 Vib (V=0) 3 0.116566D+01 0.066572 0.153288 Vib (V=0) 4 0.108637D+01 0.035976 0.082838 Vib (V=0) 5 0.108629D+01 0.035945 0.082767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101483D+06 5.006393 11.527646 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000016683 0.000045975 -0.000003569 2 1 0.000002912 0.000005248 0.000003534 3 5 0.000004422 0.000001284 -0.000019125 4 1 -0.000005767 -0.000000142 0.000006165 5 5 -0.000015235 0.000053539 -0.000003629 6 1 0.000005915 -0.000002955 0.000003507 7 7 -0.000002428 -0.000045276 0.000011715 8 1 -0.000015983 -0.000006068 -0.000002863 9 7 0.000017464 -0.000001633 -0.000005389 10 1 0.000003684 -0.000006418 0.000000746 11 7 0.000003443 -0.000042695 0.000011679 12 1 -0.000015110 -0.000000860 -0.000002770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053539 RMS 0.000017617 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 --- 0.00859 0.00862 0.01377 0.02656 0.03931 Eigenvalues --- 0.03932 0.04352 0.04714 0.04723 0.05458 Eigenvalues --- 0.05463 0.08130 0.08136 0.13844 0.16572 Eigenvalues --- 0.16574 0.17003 0.17470 0.22384 0.32844 Eigenvalues --- 0.32865 0.59983 0.59996 0.71520 0.74241 Eigenvalues --- 0.99766 0.99831 1.15103 1.15158 1.15400 Angle between quadratic step and forces= 55.17 degrees. Linear search not attempted -- first point. TrRot= 0.000014 0.000002 -0.000017 0.000002 0.000008 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.94850 0.00002 0.00000 0.00014 0.00015 0.94865 Y1 2.57224 0.00005 0.00000 0.00025 0.00026 2.57249 Z1 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00005 X2 1.72976 0.00000 0.00000 0.00010 0.00010 1.72986 Y2 4.69127 0.00001 0.00000 0.00027 0.00028 4.69155 Z2 -0.00031 0.00000 0.00000 0.00027 0.00024 -0.00007 X3 -2.70203 0.00000 0.00000 0.00003 0.00005 -2.70198 Y3 -0.46473 0.00000 0.00000 -0.00010 -0.00010 -0.46483 Z3 0.00015 -0.00002 0.00000 -0.00013 -0.00012 0.00002 X4 -4.92781 -0.00001 0.00000 -0.00004 -0.00003 -4.92783 Y4 -0.84754 0.00000 0.00000 0.00019 0.00018 -0.84736 Z4 0.00009 0.00001 0.00000 -0.00005 -0.00003 0.00006 X5 1.75343 -0.00002 0.00000 -0.00015 -0.00013 1.75330 Y5 -2.10755 0.00005 0.00000 0.00019 0.00020 -2.10735 Z5 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00006 X6 3.19778 0.00001 0.00000 -0.00004 -0.00001 3.19777 Y6 -3.84379 0.00000 0.00000 0.00023 0.00024 -3.84354 Z6 -0.00030 0.00000 0.00000 0.00027 0.00022 -0.00008 X7 -1.70347 0.00000 0.00000 0.00014 0.00015 -1.70332 Y7 2.04746 -0.00005 0.00000 -0.00016 -0.00016 2.04730 Z7 -0.00007 0.00001 0.00000 0.00007 0.00007 0.00000 X8 -2.92358 -0.00002 0.00000 -0.00016 -0.00016 -2.92374 Y8 3.51443 -0.00001 0.00000 -0.00038 -0.00039 3.51404 Z8 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 X9 2.62500 0.00002 0.00000 0.00005 0.00006 2.62506 Y9 0.45148 0.00000 0.00000 0.00012 0.00013 0.45161 Z9 0.00016 -0.00001 0.00000 -0.00020 -0.00024 -0.00008 X10 4.50543 0.00000 0.00000 0.00012 0.00013 4.50557 Y10 0.77491 -0.00001 0.00000 -0.00029 -0.00027 0.77464 Z10 0.00006 0.00000 0.00000 -0.00012 -0.00017 -0.00011 X11 -0.92149 0.00000 0.00000 -0.00011 -0.00009 -0.92158 Y11 -2.49892 -0.00004 0.00000 -0.00021 -0.00021 -2.49913 Z11 -0.00007 0.00001 0.00000 0.00008 0.00007 -0.00001 X12 -1.58139 -0.00002 0.00000 -0.00026 -0.00023 -1.58162 Y12 -4.28923 0.00000 0.00000 -0.00016 -0.00016 -4.28939 Z12 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.124068D-08 Optimization completed. -- Stationary point found. 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0.00000295,-0.00000351,0.00000243,0.00004528,-0.00001172,0.00001598,0. 00000607,0.00000286,-0.00001746,0.00000163,0.00000539,-0.00000368,0.00 000642,-0.00000075,-0.00000344,0.00004270,-0.00001168,0.00001511,0.000 00086,0.00000277|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 14:35:48 2018.