Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5168. 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 03-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\nt814\Desktop\InorgComp\Part 2\nt814_borazene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- Borazene 6-3IG/B3LYP -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.06623 -1.54983 0.00113 H 4.56065 -1.55002 0.002 H 5.80836 0.61032 0.00132 H 4.56123 2.77089 -0.00058 H 2.06608 2.77095 -0.00195 H 0.819 0.61065 -0.00018 B 2.61621 1.81867 -0.001 B 2.61599 -0.59751 0.00068 B 4.70868 0.61024 0.00068 N 1.9186 0.61047 0. N 4.01115 -0.59751 0.00068 N 4.01103 1.81875 -0.00052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0996 estimate D2E/DX2 ! ! R2 R(2,11) 1.0997 estimate D2E/DX2 ! ! R3 R(3,9) 1.0997 estimate D2E/DX2 ! ! R4 R(4,12) 1.0997 estimate D2E/DX2 ! ! R5 R(5,7) 1.0998 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3951 estimate D2E/DX2 ! ! R8 R(7,12) 1.3948 estimate D2E/DX2 ! ! R9 R(8,10) 1.3948 estimate D2E/DX2 ! ! R10 R(8,11) 1.3952 estimate D2E/DX2 ! ! R11 R(9,11) 1.3947 estimate D2E/DX2 ! ! R12 R(9,12) 1.3954 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.984 estimate D2E/DX2 ! ! A2 A(5,7,12) 120.0113 estimate D2E/DX2 ! ! A3 A(10,7,12) 120.0047 estimate D2E/DX2 ! ! A4 A(1,8,10) 120.0043 estimate D2E/DX2 ! ! A5 A(1,8,11) 119.9972 estimate D2E/DX2 ! ! A6 A(10,8,11) 119.9985 estimate D2E/DX2 ! ! A7 A(3,9,11) 120.0128 estimate D2E/DX2 ! ! A8 A(3,9,12) 119.993 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9942 estimate D2E/DX2 ! ! A10 A(6,10,7) 119.992 estimate D2E/DX2 ! ! A11 A(6,10,8) 120.008 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0 estimate D2E/DX2 ! ! A13 A(2,11,8) 119.9808 estimate D2E/DX2 ! ! A14 A(2,11,9) 120.0106 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0086 estimate D2E/DX2 ! ! A16 A(4,12,7) 120.0249 estimate D2E/DX2 ! ! A17 A(4,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(7,12,9) 119.994 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0007 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 179.975 estimate D2E/DX2 ! ! D3 D(12,7,10,6) 179.9881 estimate D2E/DX2 ! ! D4 D(12,7,10,8) -0.0376 estimate D2E/DX2 ! ! D5 D(5,7,12,4) 0.0311 estimate D2E/DX2 ! ! D6 D(5,7,12,9) -179.9995 estimate D2E/DX2 ! ! D7 D(10,7,12,4) -179.9563 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0131 estimate D2E/DX2 ! ! D9 D(1,8,10,6) -0.0056 estimate D2E/DX2 ! ! D10 D(1,8,10,7) -179.9798 estimate D2E/DX2 ! ! D11 D(11,8,10,6) 179.9892 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0149 estimate D2E/DX2 ! ! D13 D(1,8,11,2) -0.052 estimate D2E/DX2 ! ! D14 D(1,8,11,9) -179.9729 estimate D2E/DX2 ! ! D15 D(10,8,11,2) 179.9532 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0323 estimate D2E/DX2 ! ! D17 D(3,9,11,2) 0.041 estimate D2E/DX2 ! ! D18 D(3,9,11,8) 179.9619 estimate D2E/DX2 ! ! D19 D(12,9,11,2) -179.9777 estimate D2E/DX2 ! ! D20 D(12,9,11,8) -0.0568 estimate D2E/DX2 ! ! D21 D(3,9,12,4) -0.0151 estimate D2E/DX2 ! ! D22 D(3,9,12,7) -179.9846 estimate D2E/DX2 ! ! D23 D(11,9,12,4) -179.9964 estimate D2E/DX2 ! ! D24 D(11,9,12,7) 0.0341 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.066228 -1.549828 0.001132 2 1 0 4.560655 -1.550024 0.001997 3 1 0 5.808365 0.610320 0.001316 4 1 0 4.561231 2.770892 -0.000576 5 1 0 2.066084 2.770952 -0.001949 6 1 0 0.819001 0.610648 -0.000180 7 5 0 2.616206 1.818671 -0.000996 8 5 0 2.615987 -0.597511 0.000682 9 5 0 4.708685 0.610240 0.000682 10 7 0 1.918605 0.610465 0.000000 11 7 0 4.011147 -0.597511 0.000682 12 7 0 4.011031 1.818749 -0.000517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 B 3.413102 3.889601 3.413209 2.165606 1.099761 8 B 1.099610 2.165414 3.413229 3.889745 3.413055 9 B 3.412986 2.165330 1.099680 2.165678 3.413506 10 N 2.165331 3.412938 3.889760 3.413344 2.165516 11 N 2.165553 1.099655 2.165375 3.413024 3.889707 12 N 3.889675 3.413316 2.165806 1.099680 2.165528 6 7 8 9 10 6 H 0.000000 7 B 2.165471 0.000000 8 B 2.165365 2.416183 0.000000 9 B 3.889684 2.416356 2.416205 0.000000 10 N 1.099604 1.395138 1.394829 2.790080 0.000000 11 N 3.413128 2.789946 1.395160 1.394712 2.416183 12 N 3.412999 1.394825 2.790065 1.395427 2.416236 11 12 11 N 0.000000 12 N 2.416260 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 1 0 -0.349618 -2.469985 0.000018 2 1 0 1.964136 -1.537940 0.000271 3 1 0 2.314064 0.932165 0.000591 4 1 0 0.349839 2.470098 0.000312 5 1 0 -1.964532 1.537657 -0.000448 6 1 0 -2.313893 -0.932176 0.000320 7 5 0 -1.098381 0.859973 -0.000207 8 5 0 -0.195598 -1.381215 0.000010 9 5 0 1.294097 0.521114 0.000227 10 7 0 -1.293898 -0.521397 0.000230 11 7 0 1.098468 -0.859810 -0.000333 12 7 0 0.195346 1.381325 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035335 5.5033090 2.7517107 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 201.4998965763 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= 4.79D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27367412. 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) = -242.643840957 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0076 ********************************************************************** 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 -- -14.31519 -14.31518 -14.31516 -6.72242 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89038 -0.82755 -0.82749 -0.53977 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43200 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36796 -0.31465 -0.31459 -0.27704 Alpha occ. eigenvalues -- -0.27699 Alpha virt. eigenvalues -- 0.03659 0.03663 0.05601 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29745 0.31244 0.36643 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42467 0.42993 0.47723 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58167 0.58172 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78012 0.78015 0.79155 0.79156 0.80878 Alpha virt. eigenvalues -- 0.80884 0.82748 0.89473 0.92625 0.92922 Alpha virt. eigenvalues -- 0.92924 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29133 Alpha virt. eigenvalues -- 1.29135 1.30193 1.31428 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51664 1.69797 1.78304 1.78312 Alpha virt. eigenvalues -- 1.88300 1.88311 1.88336 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01128 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29463 2.34590 2.38503 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40600 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54061 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77340 2.77349 2.91698 2.93561 Alpha virt. eigenvalues -- 2.93575 3.16905 3.16906 3.17971 3.21029 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61409 3.61416 3.64331 Alpha virt. eigenvalues -- 4.11381 4.19284 4.19290 4.26970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798117 -0.005333 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005333 0.470696 -0.005339 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005339 0.798106 -0.005325 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005325 0.470684 -0.005333 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005333 0.798170 -0.005332 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005332 0.470673 7 B 0.004380 0.001015 0.004378 -0.029169 0.380296 -0.029162 8 B 0.380285 -0.029165 0.004377 0.001016 0.004383 -0.029178 9 B 0.004380 -0.029181 0.380288 -0.029157 0.004378 0.001016 10 N -0.045345 0.002078 -0.000056 0.002079 -0.045377 0.342416 11 N -0.045359 0.342405 -0.045330 0.002077 -0.000057 0.002080 12 N -0.000056 0.002081 -0.045354 0.342388 -0.045337 0.002078 7 8 9 10 11 12 1 H 0.004380 0.380285 0.004380 -0.045345 -0.045359 -0.000056 2 H 0.001015 -0.029165 -0.029181 0.002078 0.342405 0.002081 3 H 0.004378 0.004377 0.380288 -0.000056 -0.045330 -0.045354 4 H -0.029169 0.001016 -0.029157 0.002079 0.002077 0.342388 5 H 0.380296 0.004383 0.004378 -0.045377 -0.000057 -0.045337 6 H -0.029162 -0.029178 0.001016 0.342416 0.002080 0.002078 7 B 3.484312 -0.011213 -0.011198 0.479090 -0.022877 0.479363 8 B -0.011213 3.484376 -0.011214 0.479381 0.479083 -0.022878 9 B -0.011198 -0.011214 3.484344 -0.022881 0.479429 0.478990 10 N 0.479090 0.479381 -0.022881 6.286807 -0.020945 -0.020934 11 N -0.022877 0.479083 0.479429 -0.020945 6.286712 -0.020954 12 N 0.479363 -0.022878 0.478990 -0.020934 -0.020954 6.287137 Mulliken charges: 1 1 H -0.085304 2 H 0.250915 3 H -0.085316 4 H 0.250913 5 H -0.085364 6 H 0.250919 7 B 0.270785 8 B 0.270746 9 B 0.270806 10 N -0.436314 11 N -0.436263 12 N -0.436523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185421 8 B 0.185442 9 B 0.185490 10 N -0.185395 11 N -0.185348 12 N -0.185610 Electronic spatial extent (au): = 458.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0013 Z= 0.0014 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3464 YY= -32.3457 ZZ= -36.4062 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3530 YY= 1.3538 ZZ= -2.7068 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5152 YYY= 14.5105 ZZZ= 0.0006 XYY= 6.5207 XXY= -14.5169 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0016 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6143 YYYY= -278.5795 ZZZZ= -35.7186 XXXY= 0.0073 XXXZ= -0.0090 YYYX= 0.0069 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8645 XXZZ= -58.7370 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674881745367D+02 KE= 2.408025032372D+02 ******************************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: Borazene 6-3IG/B3LYP 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 H 1 S Val( 1S) 1.08179 0.06846 2 H 1 S Ryd( 2S) 0.00038 0.75014 3 H 1 px Ryd( 2p) 0.00003 2.48051 4 H 1 py Ryd( 2p) 0.00050 3.10052 5 H 1 pz Ryd( 2p) 0.00001 2.29019 6 H 2 S Val( 1S) 0.55866 0.07420 7 H 2 S Ryd( 2S) 0.00098 0.69451 8 H 2 px Ryd( 2p) 0.00049 2.74201 9 H 2 py Ryd( 2p) 0.00042 2.62485 10 H 2 pz Ryd( 2p) 0.00030 2.21175 11 H 3 S Val( 1S) 1.08179 0.06842 12 H 3 S Ryd( 2S) 0.00038 0.75010 13 H 3 px Ryd( 2p) 0.00044 3.02291 14 H 3 py Ryd( 2p) 0.00009 2.55795 15 H 3 pz Ryd( 2p) 0.00001 2.29014 16 H 4 S Val( 1S) 0.55865 0.07422 17 H 4 S Ryd( 2S) 0.00098 0.69448 18 H 4 px Ryd( 2p) 0.00032 2.44842 19 H 4 py Ryd( 2p) 0.00059 2.91828 20 H 4 pz Ryd( 2p) 0.00030 2.21176 21 H 5 S Val( 1S) 1.08177 0.06841 22 H 5 S Ryd( 2S) 0.00038 0.75017 23 H 5 px Ryd( 2p) 0.00032 2.86798 24 H 5 py Ryd( 2p) 0.00020 2.71278 25 H 5 pz Ryd( 2p) 0.00001 2.29013 26 H 6 S Val( 1S) 0.55865 0.07427 27 H 6 S Ryd( 2S) 0.00098 0.69447 28 H 6 px Ryd( 2p) 0.00056 2.85978 29 H 6 py Ryd( 2p) 0.00035 2.50719 30 H 6 pz Ryd( 2p) 0.00030 2.21180 31 B 7 S Cor( 1S) 1.99907 -6.61253 32 B 7 S Val( 2S) 0.59763 0.13870 33 B 7 S Ryd( 3S) 0.00088 0.76097 34 B 7 S Ryd( 4S) 0.00024 3.06637 35 B 7 px Val( 2p) 0.67544 0.23751 36 B 7 px Ryd( 3p) 0.00371 0.55564 37 B 7 py Val( 2p) 0.60919 0.23322 38 B 7 py Ryd( 3p) 0.00405 0.51642 39 B 7 pz Val( 2p) 0.37701 0.02929 40 B 7 pz Ryd( 3p) 0.00051 0.44331 41 B 7 dxy Ryd( 3d) 0.00132 2.40893 42 B 7 dxz Ryd( 3d) 0.00087 1.56773 43 B 7 dyz Ryd( 3d) 0.00102 1.58661 44 B 7 dx2y2 Ryd( 3d) 0.00173 2.14058 45 B 7 dz2 Ryd( 3d) 0.00046 1.96766 46 B 8 S Cor( 1S) 1.99907 -6.61254 47 B 8 S Val( 2S) 0.59765 0.13872 48 B 8 S Ryd( 3S) 0.00088 0.76072 49 B 8 S Ryd( 4S) 0.00024 3.06652 50 B 8 px Val( 2p) 0.51009 0.22698 51 B 8 px Ryd( 3p) 0.00455 0.45771 52 B 8 py Val( 2p) 0.77453 0.24378 53 B 8 py Ryd( 3p) 0.00320 0.61429 54 B 8 pz Val( 2p) 0.37696 0.02927 55 B 8 pz Ryd( 3p) 0.00051 0.44329 56 B 8 dxy Ryd( 3d) 0.00172 2.14649 57 B 8 dxz Ryd( 3d) 0.00126 1.61518 58 B 8 dyz Ryd( 3d) 0.00064 1.53916 59 B 8 dx2y2 Ryd( 3d) 0.00133 2.40326 60 B 8 dz2 Ryd( 3d) 0.00046 1.96770 61 B 9 S Cor( 1S) 1.99907 -6.61258 62 B 9 S Val( 2S) 0.59769 0.13863 63 B 9 S Ryd( 3S) 0.00088 0.76058 64 B 9 S Ryd( 4S) 0.00024 3.06683 65 B 9 px Val( 2p) 0.74139 0.24158 66 B 9 px Ryd( 3p) 0.00337 0.59470 67 B 9 py Val( 2p) 0.54315 0.22909 68 B 9 py Ryd( 3p) 0.00438 0.47729 69 B 9 pz Val( 2p) 0.37696 0.02925 70 B 9 pz Ryd( 3p) 0.00051 0.44330 71 B 9 dxy Ryd( 3d) 0.00153 2.26875 72 B 9 dxz Ryd( 3d) 0.00072 1.54850 73 B 9 dyz Ryd( 3d) 0.00118 1.60574 74 B 9 dx2y2 Ryd( 3d) 0.00151 2.28061 75 B 9 dz2 Ryd( 3d) 0.00046 1.96762 76 N 10 S Cor( 1S) 1.99932 -14.12605 77 N 10 S Val( 2S) 1.38049 -0.58704 78 N 10 S Ryd( 3S) 0.00024 1.82720 79 N 10 S Ryd( 4S) 0.00003 3.60550 80 N 10 px Val( 2p) 1.49602 -0.24616 81 N 10 px Ryd( 3p) 0.00205 1.30585 82 N 10 py Val( 2p) 1.58226 -0.26922 83 N 10 py Ryd( 3p) 0.00167 1.20809 84 N 10 pz Val( 2p) 1.62002 -0.21988 85 N 10 pz Ryd( 3p) 0.00006 0.82623 86 N 10 dxy Ryd( 3d) 0.00029 2.62533 87 N 10 dxz Ryd( 3d) 0.00015 1.94622 88 N 10 dyz Ryd( 3d) 0.00006 2.00204 89 N 10 dx2y2 Ryd( 3d) 0.00029 2.62943 90 N 10 dz2 Ryd( 3d) 0.00040 2.38757 91 N 11 S Cor( 1S) 1.99932 -14.12606 92 N 11 S Val( 2S) 1.38049 -0.58707 93 N 11 S Ryd( 3S) 0.00024 1.82725 94 N 11 S Ryd( 4S) 0.00003 3.60547 95 N 11 px Val( 2p) 1.52476 -0.25383 96 N 11 px Ryd( 3p) 0.00192 1.27311 97 N 11 py Val( 2p) 1.55355 -0.26162 98 N 11 py Ryd( 3p) 0.00180 1.24080 99 N 11 pz Val( 2p) 1.62001 -0.21990 100 N 11 pz Ryd( 3p) 0.00006 0.82622 101 N 11 dxy Ryd( 3d) 0.00031 2.67271 102 N 11 dxz Ryd( 3d) 0.00012 1.96467 103 N 11 dyz Ryd( 3d) 0.00009 1.98358 104 N 11 dx2y2 Ryd( 3d) 0.00026 2.58207 105 N 11 dz2 Ryd( 3d) 0.00040 2.38755 106 N 12 S Cor( 1S) 1.99932 -14.12611 107 N 12 S Val( 2S) 1.38056 -0.58705 108 N 12 S Ryd( 3S) 0.00024 1.82765 109 N 12 S Ryd( 4S) 0.00003 3.60486 110 N 12 px Val( 2p) 1.59659 -0.27305 111 N 12 px Ryd( 3p) 0.00161 1.19175 112 N 12 py Val( 2p) 1.48161 -0.24226 113 N 12 py Ryd( 3p) 0.00211 1.32198 114 N 12 pz Val( 2p) 1.62006 -0.21986 115 N 12 pz Ryd( 3p) 0.00006 0.82623 116 N 12 dxy Ryd( 3d) 0.00026 2.58405 117 N 12 dxz Ryd( 3d) 0.00004 2.01136 118 N 12 dyz Ryd( 3d) 0.00016 1.93674 119 N 12 dx2y2 Ryd( 3d) 0.00031 2.67033 120 N 12 dz2 Ryd( 3d) 0.00040 2.38741 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.08270 0.00000 1.08179 0.00092 1.08270 H 2 0.43915 0.00000 0.55866 0.00219 0.56085 H 3 -0.08270 0.00000 1.08179 0.00092 1.08270 H 4 0.43916 0.00000 0.55865 0.00219 0.56084 H 5 -0.08269 0.00000 1.08177 0.00092 1.08269 H 6 0.43916 0.00000 0.55865 0.00219 0.56084 B 7 0.72687 1.99907 2.25927 0.01479 4.27313 B 8 0.72692 1.99907 2.25922 0.01478 4.27308 B 9 0.72695 1.99907 2.25920 0.01479 4.27305 N 10 -1.08335 1.99932 6.07879 0.00524 8.08335 N 11 -1.08337 1.99932 6.07881 0.00524 8.08337 N 12 -1.08339 1.99932 6.07883 0.00524 8.08339 ======================================================================= * Total * 0.00000 11.99517 29.93543 0.06940 42.00000 Natural Population -------------------------------------------------------- Core 11.99517 ( 99.9598% of 12) Valence 29.93543 ( 99.7848% of 30) Natural Minimal Basis 41.93060 ( 99.8348% of 42) Natural Rydberg Basis 0.06940 ( 0.1652% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.56) H 3 1S( 1.08) H 4 1S( 0.56) H 5 1S( 1.08) H 6 1S( 0.56) B 7 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.70) N 11 [core]2S( 1.38)2p( 4.70) N 12 [core]2S( 1.38)2p( 4.70) 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 40.65111 1.34889 6 12 0 3 3 3 0.03 2(2) 1.90 40.65111 1.34889 6 12 0 3 3 3 0.03 3(1) 1.80 41.24483 0.75517 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99518 ( 99.960% of 12) Valence Lewis 29.24965 ( 97.499% of 30) ================== ============================ Total Lewis 41.24483 ( 98.202% of 42) ----------------------------------------------------- Valence non-Lewis 0.70871 ( 1.687% of 42) Rydberg non-Lewis 0.04646 ( 0.111% of 42) ================== ============================ Total non-Lewis 0.75517 ( 1.798% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98393) BD ( 1) H 1 - B 8 ( 54.39%) 0.7375* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0030 0.0210 0.0000 ( 45.61%) 0.6753* B 8 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) -0.0006 0.6085 0.0097 -0.0033 -0.1111 0.0031 -0.7851 0.0219 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0206 -0.0088 2. (1.98241) BD ( 1) H 2 - N 11 ( 27.66%) 0.5259* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0249 0.0195 0.0000 ( 72.34%) 0.8505* N 11 s( 20.62%)p 3.85( 79.36%)d 0.00( 0.02%) -0.0002 0.4541 -0.0060 -0.0012 0.7013 -0.0025 -0.5493 0.0019 0.0003 0.0000 -0.0102 0.0000 0.0000 0.0025 -0.0106 3. (1.98394) BD ( 1) H 3 - B 9 ( 54.39%) 0.7375* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 -0.0197 -0.0079 0.0000 ( 45.61%) 0.6753* B 9 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) -0.0006 0.6085 0.0097 -0.0033 0.7354 -0.0205 0.2963 -0.0083 0.0003 0.0000 0.0149 0.0000 0.0000 0.0154 -0.0088 4. (1.98243) BD ( 1) H 4 - N 12 ( 27.66%) 0.5259* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0044 -0.0313 0.0000 ( 72.34%) 0.8505* N 12 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) -0.0002 0.4542 -0.0060 -0.0012 0.1250 -0.0004 0.8819 -0.0031 0.0002 0.0000 0.0029 0.0000 0.0000 -0.0101 -0.0106 5. (1.98393) BD ( 1) H 5 - B 7 ( 54.39%) 0.7375* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0167 -0.0131 0.0000 ( 45.61%) 0.6754* B 7 s( 37.03%)p 1.70( 62.92%)d 0.00( 0.05%) -0.0006 0.6084 0.0097 -0.0033 -0.6244 0.0174 0.4887 -0.0136 -0.0001 0.0000 -0.0208 0.0000 0.0000 0.0052 -0.0088 6. (1.98242) BD ( 1) H 6 - N 10 ( 27.66%) 0.5259* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 -0.0293 -0.0118 0.0000 ( 72.34%) 0.8505* N 10 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4541 0.0060 0.0012 0.8263 -0.0029 0.3328 -0.0012 -0.0001 0.0000 -0.0073 0.0000 0.0000 -0.0076 0.0106 7. (1.98272) BD ( 1) B 7 - N 10 ( 24.00%) 0.4899* B 7 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.0958 -0.0438 -0.8192 -0.0334 0.0002 0.0000 0.0086 0.0000 0.0000 -0.0408 -0.0201 ( 76.00%) 0.8718* N 10 s( 39.65%)p 1.52( 60.34%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0005 0.0336 -0.0169 0.7758 0.0005 -0.0002 0.0000 0.0041 0.0000 0.0000 -0.0075 -0.0092 8. (1.98275) BD ( 1) B 7 - N 12 ( 24.00%) 0.4899* B 7 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5608 0.0140 -0.0054 -0.7721 -0.0219 -0.2898 -0.0505 0.0000 0.0000 -0.0266 0.0000 0.0000 -0.0320 0.0201 ( 76.00%) 0.8718* N 12 s( 39.68%)p 1.52( 60.30%)d 0.00( 0.02%) 0.0000 -0.6299 -0.0023 -0.0005 0.7449 0.0046 0.2188 -0.0162 0.0002 0.0000 -0.0071 0.0000 0.0000 -0.0047 0.0092 9. (1.81811) BD ( 2) B 7 - N 12 ( 12.08%) 0.3475* B 7 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9975 -0.0310 0.0000 0.0617 0.0139 0.0000 0.0000 ( 87.92%) 0.9377* N 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 1.0000 0.0023 0.0000 -0.0018 -0.0091 0.0000 0.0000 10. (1.98273) BD ( 1) B 8 - N 10 ( 24.00%) 0.4899* B 8 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.6370 -0.0547 0.5239 -0.0063 0.0003 0.0000 -0.0411 0.0000 0.0000 0.0070 -0.0201 ( 76.00%) 0.8718* N 10 s( 39.67%)p 1.52( 60.32%)d 0.00( 0.02%) 0.0000 0.6298 0.0023 0.0005 0.5620 -0.0118 -0.5358 -0.0121 0.0001 0.0000 -0.0076 0.0000 0.0000 0.0038 -0.0092 11. (1.81804) BD ( 2) B 8 - N 10 ( 12.07%) 0.3475* B 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.9975 -0.0310 0.0000 -0.0429 0.0465 0.0000 0.0000 ( 87.93%) 0.9377* N 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 1.0000 0.0023 0.0000 0.0088 0.0030 0.0000 0.0000 12. (1.98272) BD ( 1) B 8 - N 11 ( 24.00%) 0.4899* B 8 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.7573 -0.0508 -0.3266 0.0212 0.0003 0.0000 -0.0310 0.0000 0.0000 -0.0278 0.0201 ( 76.00%) 0.8718* N 11 s( 39.64%)p 1.52( 60.34%)d 0.00( 0.02%) 0.0000 -0.6296 -0.0023 -0.0004 0.6887 -0.0080 0.3588 0.0148 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0072 0.0092 13. (1.98274) BD ( 1) B 9 - N 11 ( 24.00%) 0.4899* B 9 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.1352 0.0328 -0.8136 -0.0443 -0.0005 0.0000 0.0145 0.0000 0.0000 -0.0391 -0.0201 ( 76.00%) 0.8718* N 11 s( 39.68%)p 1.52( 60.30%)d 0.00( 0.02%) 0.0000 0.6299 0.0023 0.0005 0.1831 0.0163 0.7545 -0.0042 0.0001 0.0000 0.0006 0.0000 0.0000 -0.0085 -0.0092 14. (1.81808) BD ( 2) B 9 - N 11 ( 12.08%) 0.3475* B 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 -0.0004 0.0000 0.9975 -0.0310 0.0000 -0.0188 -0.0604 0.0000 0.0000 ( 87.92%) 0.9377* N 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 1.0000 0.0023 0.0000 -0.0070 0.0061 0.0000 0.0000 15. (1.98272) BD ( 1) B 9 - N 12 ( 24.00%) 0.4899* B 9 s( 31.46%)p 2.17( 68.33%)d 0.01( 0.21%) -0.0005 0.5607 -0.0139 0.0054 -0.6615 -0.0070 0.4926 0.0545 -0.0001 0.0000 -0.0396 0.0000 0.0000 0.0129 -0.0201 ( 76.00%) 0.8718* N 12 s( 39.63%)p 1.52( 60.35%)d 0.00( 0.02%) 0.0000 0.6295 0.0023 0.0004 0.6552 0.0089 -0.4171 0.0144 0.0002 0.0000 -0.0085 0.0000 0.0000 0.0002 -0.0092 16. (1.99907) CR ( 1) B 7 s(100.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99907) CR ( 1) B 8 s(100.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99907) CR ( 1) B 9 s(100.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99933) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99932) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99933) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00038) RY*( 1) H 1 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 -0.0089 -0.0616 0.0000 23. (0.00002) RY*( 2) H 1 s( 0.01%)p 1.00( 99.99%) 24. (0.00001) RY*( 3) H 1 s( 0.42%)p99.99( 99.58%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00100) RY*( 1) H 2 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 -0.1150 0.0898 -0.0001 27. (0.00031) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.6166 0.7873 0.0000 28. (0.00030) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0002 1.0000 29. (0.00001) RY*( 4) H 2 s( 2.23%)p43.86( 97.77%) 30. (0.00038) RY*( 1) H 3 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 0.0578 0.0229 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.37%)p99.99( 99.63%) 32. (0.00002) RY*( 3) H 3 s( 0.06%)p99.99( 99.94%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00100) RY*( 1) H 4 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 -0.0202 -0.1446 0.0000 35. (0.00031) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.9901 0.1404 0.0000 36. (0.00030) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0002 1.0000 37. (0.00001) RY*( 4) H 4 s( 2.23%)p43.81( 97.77%) 38. (0.00038) RY*( 1) H 5 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 -0.0490 0.0386 0.0000 39. (0.00002) RY*( 2) H 5 s( 0.27%)p99.99( 99.73%) 40. (0.00002) RY*( 3) H 5 s( 0.17%)p99.99( 99.83%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00100) RY*( 1) H 6 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 0.1353 0.0545 0.0001 43. (0.00031) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3736 0.9276 0.0000 44. (0.00030) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0001 0.0000 -1.0000 45. (0.00001) RY*( 4) H 6 s( 2.23%)p43.86( 97.77%) 46. (0.00338) RY*( 1) B 7 s( 0.04%)p99.99( 80.44%)d99.99( 19.51%) 0.0000 -0.0033 0.0165 -0.0127 -0.0313 -0.7057 0.0245 0.5522 0.0000 0.0000 0.4250 -0.0004 -0.0002 -0.1052 0.0584 47. (0.00273) RY*( 2) B 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0003 -0.0002 0.0455 -0.6144 0.0581 -0.7850 0.0001 0.0003 0.0068 -0.0012 -0.0015 0.0286 0.0000 48. (0.00217) RY*( 3) B 7 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0015 0.0001 -0.0013 -0.0489 0.0173 0.0002 0.6235 0.7801 -0.0001 -0.0001 49. (0.00078) RY*( 4) B 7 s( 91.35%)p 0.02( 1.39%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0552 0.0188 -0.0907 -0.0148 0.0715 0.0000 -0.0004 -0.2613 0.0000 0.0001 0.0650 0.0075 50. (0.00048) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0004 -0.0001 0.0340 -0.0156 0.0434 -0.0200 0.0000 0.0000 -0.2398 -0.0002 0.0000 -0.9689 0.0000 51. (0.00026) RY*( 6) B 7 s( 85.39%)p 0.03( 2.53%)d 0.14( 12.08%) 0.0000 -0.0054 0.0643 0.9218 -0.0095 0.1246 0.0075 -0.0978 0.0000 0.0010 0.3374 0.0003 -0.0003 -0.0836 -0.0009 52. (0.00016) RY*( 7) B 7 s( 0.00%)p 1.00( 62.84%)d 0.59( 37.16%) 0.0000 0.0000 -0.0003 0.0010 0.0000 0.0000 0.0000 -0.0004 -0.0012 -0.7927 0.0004 -0.4675 0.3911 0.0000 -0.0003 53. (0.00000) RY*( 8) B 7 s( 23.17%)p 0.67( 15.51%)d 2.65( 61.33%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 37.29%)d 1.68( 62.71%) 55. (0.00001) RY*(10) B 7 s( 0.09%)p 3.39( 0.29%)d99.99( 99.62%) 56. (0.00338) RY*( 1) B 8 s( 0.04%)p99.99( 80.44%)d99.99( 19.51%) 0.0000 -0.0033 0.0166 -0.0127 -0.0056 -0.1256 -0.0394 -0.8872 0.0000 0.0001 -0.1214 -0.0004 0.0000 0.4207 0.0583 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0003 -0.0002 -0.0731 0.9870 0.0104 -0.1398 0.0000 -0.0006 -0.0281 0.0003 -0.0001 -0.0084 0.0000 58. (0.00217) RY*( 3) B 8 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 -0.0003 0.0489 -0.0173 0.0001 0.9873 -0.1499 0.0002 -0.0003 59. (0.00078) RY*( 4) B 8 s( 91.35%)p 0.02( 1.39%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0552 0.0034 -0.0165 0.0237 -0.1141 0.0000 0.0000 0.0742 0.0000 0.0000 -0.2589 0.0075 60. (0.00048) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0005 -0.0002 -0.0545 0.0251 0.0077 -0.0035 0.0000 0.0000 0.9590 -0.0001 0.0003 0.2769 0.0000 61. (0.00026) RY*( 6) B 8 s( 85.39%)p 0.03( 2.53%)d 0.14( 12.08%) 0.0000 -0.0054 0.0643 0.9218 -0.0017 0.0225 -0.0120 0.1569 0.0000 -0.0015 -0.0963 -0.0002 -0.0006 0.3340 -0.0008 62. (0.00016) RY*( 7) B 8 s( 0.00%)p 1.00( 62.86%)d 0.59( 37.14%) 0.0000 0.0000 0.0001 0.0015 0.0000 0.0005 0.0000 0.0002 0.0012 0.7928 -0.0003 0.1050 0.6003 0.0003 -0.0001 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 37.27%)d 1.68( 62.73%) 64. (0.00000) RY*( 9) B 8 s( 23.16%)p 0.67( 15.51%)d 2.65( 61.33%) 65. (0.00001) RY*(10) B 8 s( 0.09%)p 3.45( 0.30%)d99.99( 99.62%) 66. (0.00338) RY*( 1) B 9 s( 0.04%)p99.99( 80.44%)d99.99( 19.51%) 0.0000 -0.0033 0.0166 -0.0127 0.0369 0.8312 0.0148 0.3346 0.0000 0.0002 -0.3038 -0.0002 0.0001 -0.3154 0.0583 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0001 0.0006 -0.0005 0.0275 -0.3721 -0.0685 0.9248 0.0000 0.0003 0.0213 -0.0001 0.0000 -0.0201 0.0000 68. (0.00217) RY*( 3) B 9 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0489 -0.0186 -0.0003 -0.3638 0.9300 0.0005 0.0001 69. (0.00078) RY*( 4) B 9 s( 91.35%)p 0.02( 1.39%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0552 -0.0222 0.1072 -0.0089 0.0424 0.0000 0.0004 0.1870 -0.0001 0.0000 0.1939 0.0075 70. (0.00048) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0004 0.0007 -0.0206 0.0096 0.0511 -0.0233 0.0000 0.0000 0.7192 -0.0003 0.0005 -0.6922 0.0002 71. (0.00026) RY*( 6) B 9 s( 85.38%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0644 0.9217 0.0113 -0.1473 0.0045 -0.0587 -0.0001 -0.0040 -0.2415 0.0014 0.0005 -0.2502 -0.0008 72. (0.00016) RY*( 7) B 9 s( 0.00%)p 1.00( 62.85%)d 0.59( 37.15%) 0.0000 0.0000 -0.0002 0.0038 0.0000 -0.0006 0.0000 -0.0005 0.0012 0.7928 -0.0009 -0.5728 -0.2083 -0.0008 -0.0004 73. (0.00000) RY*( 8) B 9 s( 23.17%)p 0.67( 15.51%)d 2.65( 61.31%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 37.28%)d 1.68( 62.72%) 75. (0.00001) RY*(10) B 9 s( 0.09%)p 3.39( 0.29%)d99.99( 99.62%) 76. (0.00159) RY*( 1) N 10 s( 0.87%)p99.99( 91.19%)d 9.08( 7.94%) 0.0000 -0.0170 0.0913 -0.0110 -0.0146 -0.8879 -0.0060 -0.3511 0.0000 0.0000 -0.1956 0.0001 0.0000 -0.2026 -0.0088 77. (0.00148) RY*( 2) N 10 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 -0.0001 0.0003 0.0000 -0.0033 0.3668 0.0079 -0.9260 0.0000 0.0002 0.0625 0.0000 0.0000 -0.0627 0.0000 78. (0.00017) RY*( 3) N 10 s( 93.01%)p 0.00( 0.21%)d 0.07( 6.78%) 0.0000 -0.0029 0.9623 -0.0636 -0.0031 0.0427 -0.0013 0.0170 0.0000 0.0009 0.1152 0.0002 0.0000 0.1184 -0.2012 79. (0.00010) RY*( 4) N 10 s( 0.00%)p 1.00( 60.42%)d 0.66( 39.58%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 3.08%)p 1.00( 3.07%)d30.49( 93.85%) 82. (0.00003) RY*( 7) N 10 s( 89.26%)p 0.00( 0.29%)d 0.12( 10.44%) 83. (0.00003) RY*( 8) N 10 s( 2.89%)p 1.03( 2.97%)d32.55( 94.14%) 84. (0.00000) RY*( 9) N 10 s( 0.00%)p 1.00( 39.58%)d 1.53( 60.42%) 85. (0.00001) RY*(10) N 10 s( 10.94%)p 0.28( 3.04%)d 7.87( 86.02%) 86. (0.00159) RY*( 1) N 11 s( 0.88%)p99.99( 91.18%)d 9.03( 7.94%) 0.0000 -0.0169 0.0916 -0.0111 0.0125 0.7465 -0.0097 -0.5953 0.0000 -0.0001 0.2732 0.0000 0.0000 -0.0682 -0.0088 87. (0.00148) RY*( 2) N 11 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 -0.0002 0.0005 0.0000 -0.0051 0.6204 -0.0068 0.7792 0.0000 0.0002 0.0238 0.0000 0.0000 0.0853 -0.0001 88. (0.00017) RY*( 3) N 11 s( 92.99%)p 0.00( 0.21%)d 0.07( 6.79%) 0.0000 -0.0029 0.9622 -0.0635 0.0027 -0.0362 -0.0020 0.0286 0.0000 -0.0014 -0.1606 0.0006 -0.0004 0.0407 -0.2012 89. (0.00010) RY*( 4) N 11 s( 0.00%)p 1.00( 60.41%)d 0.66( 39.59%) 90. (0.00004) RY*( 5) N 11 s( 63.87%)p 0.05( 3.06%)d 0.52( 33.07%) 91. (0.00004) RY*( 6) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 92. (0.00004) RY*( 7) N 11 s( 1.19%)p 0.70( 0.84%)d82.30( 97.97%) 93. (0.00001) RY*( 8) N 11 s( 35.87%)p 0.15( 5.47%)d 1.64( 58.66%) 94. (0.00001) RY*( 9) N 11 s( 5.25%)p 0.00( 0.02%)d18.06( 94.73%) 95. (0.00000) RY*(10) N 11 s( 0.00%)p 1.00( 39.60%)d 1.53( 60.40%) 96. (0.00159) RY*( 1) N 12 s( 0.88%)p99.99( 91.19%)d 9.04( 7.93%) 0.0000 -0.0170 0.0915 -0.0110 0.0021 0.1418 0.0157 0.9442 0.0000 -0.0001 -0.0776 0.0001 0.0000 0.2706 -0.0088 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0002 -0.0001 -0.0001 -0.0085 0.9851 0.0011 -0.1472 0.0000 0.0004 0.0858 0.0000 0.0000 0.0222 0.0000 98. (0.00017) RY*( 3) N 12 s( 93.00%)p 0.00( 0.21%)d 0.07( 6.79%) 0.0000 -0.0029 0.9623 -0.0634 0.0004 -0.0070 0.0033 -0.0455 0.0000 -0.0002 0.0449 0.0002 0.0002 -0.1593 -0.2012 99. (0.00010) RY*( 4) N 12 s( 0.00%)p 1.00( 60.40%)d 0.66( 39.60%) 100. (0.00004) RY*( 5) N 12 s( 63.18%)p 0.05( 3.03%)d 0.53( 33.79%) 101. (0.00004) RY*( 6) N 12 s( 1.86%)p 0.46( 0.86%)d52.31( 97.28%) 102. (0.00004) RY*( 7) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00001) RY*( 8) N 12 s( 35.92%)p 0.15( 5.46%)d 1.63( 58.62%) 104. (0.00001) RY*( 9) N 12 s( 5.23%)p 0.00( 0.02%)d18.13( 94.75%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 39.60%)d 1.53( 60.40%) 106. (0.00704) BD*( 1) H 1 - B 8 ( 45.61%) 0.6753* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0030 -0.0210 0.0000 ( 54.39%) -0.7375* B 8 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) 0.0006 -0.6085 -0.0097 0.0033 0.1111 -0.0031 0.7851 -0.0219 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0206 0.0088 107. (0.01505) BD*( 1) H 2 - N 11 ( 72.34%) 0.8505* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0249 0.0195 0.0000 ( 27.66%) -0.5259* N 11 s( 20.62%)p 3.85( 79.36%)d 0.00( 0.02%) -0.0002 0.4541 -0.0060 -0.0012 0.7013 -0.0025 -0.5493 0.0019 0.0003 0.0000 -0.0102 0.0000 0.0000 0.0025 -0.0106 108. (0.00704) BD*( 1) H 3 - B 9 ( 45.61%) 0.6753* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 0.0197 0.0079 0.0000 ( 54.39%) -0.7375* B 9 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) 0.0006 -0.6085 -0.0097 0.0033 -0.7354 0.0205 -0.2963 0.0083 -0.0003 0.0000 -0.0149 0.0000 0.0000 -0.0154 0.0088 109. (0.01503) BD*( 1) H 4 - N 12 ( 72.34%) 0.8505* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0044 -0.0313 0.0000 ( 27.66%) -0.5259* N 12 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) -0.0002 0.4542 -0.0060 -0.0012 0.1250 -0.0004 0.8819 -0.0031 0.0002 0.0000 0.0029 0.0000 0.0000 -0.0101 -0.0106 110. (0.00705) BD*( 1) H 5 - B 7 ( 45.61%) 0.6754* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0167 0.0131 0.0000 ( 54.39%) -0.7375* B 7 s( 37.03%)p 1.70( 62.92%)d 0.00( 0.05%) 0.0006 -0.6084 -0.0097 0.0033 0.6244 -0.0174 -0.4887 0.0136 0.0001 0.0000 0.0208 0.0000 0.0000 -0.0052 0.0088 111. (0.01504) BD*( 1) H 6 - N 10 ( 72.34%) 0.8505* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 -0.0293 -0.0118 0.0000 ( 27.66%) -0.5259* N 10 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4541 0.0060 0.0012 0.8263 -0.0029 0.3328 -0.0012 -0.0001 0.0000 -0.0073 0.0000 0.0000 -0.0076 0.0106 112. (0.01752) BD*( 1) B 7 - N 10 ( 76.00%) 0.8718* B 7 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.0958 -0.0438 -0.8192 -0.0334 0.0002 0.0000 0.0086 0.0000 0.0000 -0.0408 -0.0201 ( 24.00%) -0.4899* N 10 s( 39.65%)p 1.52( 60.34%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0005 0.0336 -0.0169 0.7758 0.0005 -0.0002 0.0000 0.0041 0.0000 0.0000 -0.0075 -0.0092 113. (0.01749) BD*( 1) B 7 - N 12 ( 76.00%) 0.8718* B 7 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5608 0.0140 -0.0054 -0.7721 -0.0219 -0.2898 -0.0505 0.0000 0.0000 -0.0266 0.0000 0.0000 -0.0320 0.0201 ( 24.00%) -0.4899* N 12 s( 39.68%)p 1.52( 60.30%)d 0.00( 0.02%) 0.0000 -0.6299 -0.0023 -0.0005 0.7449 0.0046 0.2188 -0.0162 0.0002 0.0000 -0.0071 0.0000 0.0000 -0.0047 0.0092 114. (0.17916) BD*( 2) B 7 - N 12 ( 87.92%) 0.9377* B 7 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9975 -0.0310 0.0000 0.0617 0.0139 0.0000 0.0000 ( 12.08%) -0.3475* N 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 1.0000 0.0023 0.0000 -0.0018 -0.0091 0.0000 0.0000 115. (0.01751) BD*( 1) B 8 - N 10 ( 76.00%) 0.8718* B 8 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.6370 -0.0547 0.5239 -0.0063 0.0003 0.0000 -0.0411 0.0000 0.0000 0.0070 -0.0201 ( 24.00%) -0.4899* N 10 s( 39.67%)p 1.52( 60.32%)d 0.00( 0.02%) 0.0000 0.6298 0.0023 0.0005 0.5620 -0.0118 -0.5358 -0.0121 0.0001 0.0000 -0.0076 0.0000 0.0000 0.0038 -0.0092 116. (0.17915) BD*( 2) B 8 - N 10 ( 87.93%) 0.9377* B 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.9975 -0.0310 0.0000 -0.0429 0.0465 0.0000 0.0000 ( 12.07%) -0.3475* N 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 1.0000 0.0023 0.0000 0.0088 0.0030 0.0000 0.0000 117. (0.01752) BD*( 1) B 8 - N 11 ( 76.00%) 0.8718* B 8 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.7573 -0.0508 -0.3266 0.0212 0.0003 0.0000 -0.0310 0.0000 0.0000 -0.0278 0.0201 ( 24.00%) -0.4899* N 11 s( 39.64%)p 1.52( 60.34%)d 0.00( 0.02%) 0.0000 -0.6296 -0.0023 -0.0004 0.6887 -0.0080 0.3588 0.0148 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0072 0.0092 118. (0.01750) BD*( 1) B 9 - N 11 ( 76.00%) 0.8718* B 9 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.1352 0.0328 -0.8136 -0.0443 -0.0005 0.0000 0.0145 0.0000 0.0000 -0.0391 -0.0201 ( 24.00%) -0.4899* N 11 s( 39.68%)p 1.52( 60.30%)d 0.00( 0.02%) 0.0000 0.6299 0.0023 0.0005 0.1831 0.0163 0.7545 -0.0042 0.0001 0.0000 0.0006 0.0000 0.0000 -0.0085 -0.0092 119. (0.17910) BD*( 2) B 9 - N 11 ( 87.92%) 0.9377* B 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 -0.0004 0.0000 0.9975 -0.0310 0.0000 -0.0188 -0.0604 0.0000 0.0000 ( 12.08%) -0.3475* N 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 1.0000 0.0023 0.0000 -0.0070 0.0061 0.0000 0.0000 120. (0.01752) BD*( 1) B 9 - N 12 ( 76.00%) 0.8718* B 9 s( 31.46%)p 2.17( 68.33%)d 0.01( 0.21%) -0.0005 0.5607 -0.0139 0.0054 -0.6615 -0.0070 0.4926 0.0545 -0.0001 0.0000 -0.0396 0.0000 0.0000 0.0129 -0.0201 ( 24.00%) -0.4899* N 12 s( 39.63%)p 1.52( 60.35%)d 0.00( 0.02%) 0.0000 0.6295 0.0023 0.0004 0.6552 0.0089 -0.4171 0.0144 0.0002 0.0000 -0.0085 0.0000 0.0000 0.0002 -0.0092 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 261.9 90.0 260.7 1.2 90.0 88.8 6.8 8. BD ( 1) B 7 - N 12 90.0 21.9 90.0 23.2 1.2 90.0 195.1 6.8 9. BD ( 2) B 7 - N 12 90.0 21.9 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 141.9 90.0 143.2 1.2 90.0 315.1 6.8 11. BD ( 2) B 8 - N 10 90.0 141.9 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 21.9 90.0 20.7 1.2 90.0 208.8 6.8 13. BD ( 1) B 9 - N 11 90.0 261.9 90.0 263.2 1.3 90.0 75.1 6.8 14. BD ( 2) B 9 - N 11 90.0 261.9 0.0 0.0 90.0 180.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 141.9 90.0 140.7 1.2 90.0 328.8 6.8 114. BD*( 2) B 7 - N 12 90.0 21.9 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 141.9 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 261.9 0.0 0.0 90.0 180.0 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) H 1 - B 8 / 76. RY*( 1) N 10 0.87 1.95 0.037 1. BD ( 1) H 1 - B 8 / 86. RY*( 1) N 11 0.87 1.95 0.037 1. BD ( 1) H 1 - B 8 /112. BD*( 1) B 7 - N 10 3.97 0.97 0.056 1. BD ( 1) H 1 - B 8 /118. BD*( 1) B 9 - N 11 3.97 0.98 0.056 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.79 1.51 0.031 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.79 1.51 0.031 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 2.69 1.13 0.049 2. BD ( 1) H 2 - N 11 /117. BD*( 1) B 8 - N 11 0.97 1.13 0.030 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 0.97 1.13 0.030 2. BD ( 1) H 2 - N 11 /120. BD*( 1) B 9 - N 12 2.69 1.13 0.049 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.88 1.95 0.037 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.87 1.95 0.037 3. BD ( 1) H 3 - B 9 /113. BD*( 1) B 7 - N 12 3.96 0.98 0.056 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 11 3.97 0.97 0.056 4. BD ( 1) H 4 - N 12 / 46. RY*( 1) B 7 0.79 1.51 0.031 4. BD ( 1) H 4 - N 12 / 66. RY*( 1) B 9 0.78 1.51 0.031 4. BD ( 1) H 4 - N 12 /112. BD*( 1) B 7 - N 10 2.69 1.13 0.049 4. BD ( 1) H 4 - N 12 /113. BD*( 1) B 7 - N 12 0.97 1.13 0.030 4. BD ( 1) H 4 - N 12 /118. BD*( 1) B 9 - N 11 2.69 1.13 0.049 4. BD ( 1) H 4 - N 12 /120. BD*( 1) B 9 - N 12 0.97 1.13 0.030 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.87 1.95 0.037 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.88 1.95 0.037 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.97 0.98 0.056 5. BD ( 1) H 5 - B 7 /120. BD*( 1) B 9 - N 12 3.97 0.97 0.056 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.79 1.51 0.031 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.79 1.51 0.031 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 0.97 1.13 0.030 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 12 2.69 1.13 0.049 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 0.97 1.13 0.030 6. BD ( 1) H 6 - N 10 /117. BD*( 1) B 8 - N 11 2.69 1.13 0.049 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.33 1.13 0.035 7. BD ( 1) B 7 - N 10 / 97. RY*( 2) N 12 0.76 1.93 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.61 1.37 0.042 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 12 2.07 1.04 0.041 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 0.96 1.04 0.028 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 6.10 1.27 0.079 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.32 1.13 0.035 8. BD ( 1) B 7 - N 12 / 77. RY*( 2) N 10 0.76 1.93 0.034 8. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 9 1.61 1.37 0.042 8. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 12 0.97 1.04 0.028 8. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 2.06 1.04 0.041 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 6.10 1.27 0.078 9. BD ( 2) B 7 - N 12 / 36. RY*( 3) H 4 0.57 2.48 0.035 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 1.03 1.88 0.041 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.43 1.10 0.037 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.78 0.35 0.015 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 40.66 0.35 0.107 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.33 1.13 0.035 10. BD ( 1) B 8 - N 10 / 87. RY*( 2) N 11 0.75 1.93 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 2.06 1.04 0.041 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.61 1.37 0.042 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 0.97 1.04 0.028 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 6.10 1.27 0.079 11. BD ( 2) B 8 - N 10 / 44. RY*( 3) H 6 0.57 2.48 0.035 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 1.04 1.88 0.041 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.43 1.10 0.037 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 40.70 0.35 0.107 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.78 0.35 0.015 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.33 1.13 0.035 12. BD ( 1) B 8 - N 11 / 77. RY*( 2) N 10 0.76 1.93 0.034 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 0.96 1.04 0.028 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.61 1.37 0.042 12. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 10 2.07 1.04 0.041 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 6.11 1.27 0.079 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.33 1.13 0.035 13. BD ( 1) B 9 - N 11 / 97. RY*( 2) N 12 0.75 1.93 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - B 8 1.61 1.37 0.042 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 0.97 1.04 0.028 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 12 2.06 1.04 0.041 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 6.11 1.27 0.079 14. BD ( 2) B 9 - N 11 / 28. RY*( 3) H 2 0.57 2.48 0.035 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 1.04 1.88 0.041 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.43 1.10 0.037 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - N 10 40.69 0.35 0.107 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.78 0.35 0.015 15. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.33 1.13 0.035 15. BD ( 1) B 9 - N 12 / 87. RY*( 2) N 11 0.76 1.93 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 2.07 1.04 0.041 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 12 0.96 1.04 0.028 15. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.62 1.37 0.042 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 6.10 1.27 0.078 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 12 1.17 6.95 0.081 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 1.16 6.95 0.081 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.17 7.17 0.112 16. CR ( 1) B 7 /120. BD*( 1) B 9 - N 12 2.17 7.17 0.112 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 1.16 6.95 0.081 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 1.17 6.95 0.081 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.17 7.17 0.112 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.17 7.17 0.112 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 1.17 6.95 0.081 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 12 1.16 6.95 0.081 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.17 7.17 0.112 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 2.17 7.17 0.112 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.86 14.55 0.147 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.86 14.55 0.147 19. CR ( 1) N 10 /111. BD*( 1) H 6 - N 10 0.51 14.46 0.077 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 1.03 14.69 0.110 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 1.03 14.69 0.110 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.86 14.55 0.147 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.86 14.55 0.147 20. CR ( 1) N 11 /107. BD*( 1) H 2 - N 11 0.51 14.46 0.077 20. CR ( 1) N 11 /117. BD*( 1) B 8 - N 11 1.03 14.69 0.110 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 1.03 14.69 0.110 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.86 14.55 0.147 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.85 14.55 0.147 21. CR ( 1) N 12 /109. BD*( 1) H 4 - N 12 0.51 14.46 0.077 21. CR ( 1) N 12 /113. BD*( 1) B 7 - N 12 1.03 14.69 0.110 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 1.03 14.69 0.110 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.58 1.53 0.088 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.97 0.74 0.114 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.58 1.53 0.088 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.97 0.74 0.114 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.58 1.53 0.088 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.97 0.74 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 8 1.98393 -0.41389 112(v),118(v),76(v),86(v) 2. BD ( 1) H 2 - N 11 1.98241 -0.57191 120(v),115(v),118(g),117(g) 66(v),56(v) 3. BD ( 1) H 3 - B 9 1.98394 -0.41388 117(v),113(v),86(v),96(v) 4. BD ( 1) H 4 - N 12 1.98243 -0.57190 112(v),118(v),113(g),120(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98393 -0.41381 120(v),115(v),96(v),76(v) 6. BD ( 1) H 6 - N 10 1.98242 -0.57193 117(v),113(v),115(g),112(g) 56(v),46(v) 7. BD ( 1) B 7 - N 10 1.98272 -0.70602 115(g),109(v),106(v),57(v) 111(g),97(v) 8. BD ( 1) B 7 - N 12 1.98275 -0.70632 120(g),111(v),108(v),67(v) 109(g),77(v) 9. BD ( 2) B 7 - N 12 1.81811 -0.27191 119(v),72(v),68(v),114(g) 36(v) 10. BD ( 1) B 8 - N 10 1.98273 -0.70627 112(g),107(v),110(v),47(v) 111(g),87(v) 11. BD ( 2) B 8 - N 10 1.81804 -0.27192 114(v),52(v),48(v),116(g) 44(v) 12. BD ( 1) B 8 - N 11 1.98272 -0.70602 118(g),111(v),108(v),67(v) 107(g),77(v) 13. BD ( 1) B 9 - N 11 1.98274 -0.70640 117(g),109(v),106(v),57(v) 107(g),97(v) 14. BD ( 2) B 9 - N 11 1.81808 -0.27196 116(v),62(v),58(v),119(g) 28(v) 15. BD ( 1) B 9 - N 12 1.98272 -0.70580 113(g),107(v),110(v),47(v) 109(g),87(v) 16. CR ( 1) B 7 1.99907 -6.61327 120(v),115(v),109(v),111(v) 17. CR ( 1) B 8 1.99907 -6.61327 112(v),118(v),111(v),107(v) 18. CR ( 1) B 9 1.99907 -6.61332 117(v),113(v),107(v),109(v) 19. CR ( 1) N 10 1.99933 -14.12631 57(v),47(v),115(g),112(g) 111(g) 20. CR ( 1) N 11 1.99932 -14.12632 67(v),57(v),118(g),117(g) 107(g) 21. CR ( 1) N 12 1.99933 -14.12637 47(v),67(v),113(g),120(g) 109(g) 22. RY*( 1) H 1 0.00038 0.74442 23. RY*( 2) H 1 0.00002 2.48049 24. RY*( 3) H 1 0.00001 3.10197 25. RY*( 4) H 1 0.00001 2.29019 26. RY*( 1) H 2 0.00100 0.77431 27. RY*( 2) H 2 0.00031 2.43890 28. RY*( 3) H 2 0.00030 2.21175 29. RY*( 4) H 2 0.00001 2.83883 30. RY*( 1) H 3 0.00038 0.74438 31. RY*( 2) H 3 0.00001 3.02440 32. RY*( 3) H 3 0.00002 2.55789 33. RY*( 4) H 3 0.00001 2.29014 34. RY*( 1) H 4 0.00100 0.77436 35. RY*( 2) H 4 0.00031 2.43878 36. RY*( 3) H 4 0.00030 2.21176 37. RY*( 4) H 4 0.00001 2.83871 38. RY*( 1) H 5 0.00038 0.74445 39. RY*( 2) H 5 0.00002 2.86939 40. RY*( 3) H 5 0.00002 2.71279 41. RY*( 4) H 5 0.00001 2.29013 42. RY*( 1) H 6 0.00100 0.77429 43. RY*( 2) H 6 0.00031 2.43892 44. RY*( 3) H 6 0.00030 2.21180 45. RY*( 4) H 6 0.00001 2.83890 46. RY*( 1) B 7 0.00338 0.93969 47. RY*( 2) B 7 0.00273 0.42662 48. RY*( 3) B 7 0.00217 1.61245 49. RY*( 4) B 7 0.00078 0.83780 50. RY*( 5) B 7 0.00048 2.10805 51. RY*( 6) B 7 0.00026 2.80154 52. RY*( 7) B 7 0.00016 0.82472 53. RY*( 8) B 7 0.00000 2.28950 54. RY*( 9) B 7 0.00000 1.16014 55. RY*( 10) B 7 0.00001 1.95499 56. RY*( 1) B 8 0.00338 0.93970 57. RY*( 2) B 8 0.00272 0.42659 58. RY*( 3) B 8 0.00217 1.61241 59. RY*( 4) B 8 0.00078 0.83759 60. RY*( 5) B 8 0.00048 2.10812 61. RY*( 6) B 8 0.00026 2.80174 62. RY*( 7) B 8 0.00016 0.82458 63. RY*( 8) B 8 0.00000 1.16031 64. RY*( 9) B 8 0.00000 2.28981 65. RY*( 10) B 8 0.00001 1.95475 66. RY*( 1) B 9 0.00338 0.93968 67. RY*( 2) B 9 0.00272 0.42661 68. RY*( 3) B 9 0.00217 1.61229 69. RY*( 4) B 9 0.00078 0.83754 70. RY*( 5) B 9 0.00048 2.10796 71. RY*( 6) B 9 0.00026 2.80178 72. RY*( 7) B 9 0.00016 0.82469 73. RY*( 8) B 9 0.00000 2.28947 74. RY*( 9) B 9 0.00000 1.16026 75. RY*( 10) B 9 0.00001 1.95492 76. RY*( 1) N 10 0.00159 1.53578 77. RY*( 2) N 10 0.00148 1.22029 78. RY*( 3) N 10 0.00017 1.82121 79. RY*( 4) N 10 0.00010 1.22605 80. RY*( 5) N 10 0.00004 2.01298 81. RY*( 6) N 10 0.00003 2.41159 82. RY*( 7) N 10 0.00003 3.66415 83. RY*( 8) N 10 0.00003 2.41836 84. RY*( 9) N 10 0.00000 1.53516 85. RY*( 10) N 10 0.00001 2.51418 86. RY*( 1) N 11 0.00159 1.53584 87. RY*( 2) N 11 0.00148 1.22033 88. RY*( 3) N 11 0.00017 1.82135 89. RY*( 4) N 11 0.00010 1.22617 90. RY*( 5) N 11 0.00004 3.07789 91. RY*( 6) N 11 0.00004 2.01295 92. RY*( 7) N 11 0.00004 2.55283 93. RY*( 8) N 11 0.00001 3.01985 94. RY*( 9) N 11 0.00001 2.35750 95. RY*( 10) N 11 0.00000 1.53498 96. RY*( 1) N 12 0.00159 1.53573 97. RY*( 2) N 12 0.00148 1.22014 98. RY*( 3) N 12 0.00017 1.82182 99. RY*( 4) N 12 0.00010 1.22623 100. RY*( 5) N 12 0.00004 3.07133 101. RY*( 6) N 12 0.00004 2.55864 102. RY*( 7) N 12 0.00004 2.01280 103. RY*( 8) N 12 0.00001 3.02025 104. RY*( 9) N 12 0.00001 2.35675 105. RY*( 10) N 12 0.00000 1.53492 106. BD*( 1) H 1 - B 8 0.00704 0.66483 107. BD*( 1) H 2 - N 11 0.01505 0.33682 108. BD*( 1) H 3 - B 9 0.00704 0.66472 109. BD*( 1) H 4 - N 12 0.01503 0.33684 110. BD*( 1) H 5 - B 7 0.00705 0.66461 111. BD*( 1) H 6 - N 10 0.01504 0.33692 112. BD*( 1) B 7 - N 10 0.01752 0.56109 113. BD*( 1) B 7 - N 12 0.01749 0.56147 114. BD*( 2) B 7 - N 12 0.17916 0.08204 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01751 0.56144 116. BD*( 2) B 8 - N 10 0.17915 0.08202 119(v),114(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01752 0.56105 118. BD*( 1) B 9 - N 11 0.01750 0.56155 119. BD*( 2) B 9 - N 11 0.17910 0.08202 116(v),114(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01752 0.56074 ------------------------------- Total Lewis 41.24483 ( 98.2020%) Valence non-Lewis 0.70871 ( 1.6874%) Rydberg non-Lewis 0.04646 ( 0.1106%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.029341712 -0.050841912 0.000030581 2 1 -0.031057264 0.053867790 -0.000089253 3 1 0.058646740 0.000006612 0.000043426 4 1 -0.031144377 -0.053840933 -0.000006839 5 1 -0.029296506 0.050744827 -0.000051469 6 1 0.062161176 -0.000016225 0.000006351 7 5 0.002091244 -0.003879893 0.000026844 8 5 0.002391601 0.003879070 -0.000010017 9 5 -0.004568997 0.000398023 -0.000038248 10 7 -0.070705100 0.000149051 -0.000024984 11 7 0.035158970 -0.061442686 0.000110547 12 7 0.035664224 0.060976277 0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.070705100 RMS 0.032050139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062199818 RMS 0.023179457 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.91438231D-02 EMin= 2.28422329D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846172 RMS(Int)= 0.00021392 Iteration 2 RMS(Cart)= 0.00021821 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05870 0.00000 0.10577 0.10577 2.18374 R2 2.07805 -0.06218 0.00000 -0.11205 -0.11205 1.96599 R3 2.07809 0.05865 0.00000 0.10570 0.10570 2.18379 R4 2.07809 -0.06220 0.00000 -0.11210 -0.11210 1.96600 R5 2.07825 0.05859 0.00000 0.10562 0.10562 2.18387 R6 2.07795 -0.06216 0.00000 -0.11201 -0.11201 1.96594 R7 2.63643 0.03128 0.00000 0.04294 0.04294 2.67937 R8 2.63584 0.03144 0.00000 0.04311 0.04311 2.67894 R9 2.63584 0.03143 0.00000 0.04311 0.04311 2.67896 R10 2.63647 0.03126 0.00000 0.04291 0.04291 2.67938 R11 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 R12 2.63697 0.03106 0.00000 0.04267 0.04267 2.67964 A1 2.09411 0.00581 0.00000 0.01472 0.01472 2.10883 A2 2.09459 0.00577 0.00000 0.01461 0.01461 2.10920 A3 2.09448 -0.01158 0.00000 -0.02933 -0.02933 2.06515 A4 2.09447 0.00580 0.00000 0.01468 0.01468 2.10915 A5 2.09435 0.00578 0.00000 0.01463 0.01463 2.10898 A6 2.09437 -0.01158 0.00000 -0.02931 -0.02931 2.06506 A7 2.09462 0.00577 0.00000 0.01463 0.01463 2.10925 A8 2.09427 0.00577 0.00000 0.01463 0.01463 2.10890 A9 2.09429 -0.01155 0.00000 -0.02926 -0.02926 2.06503 A10 2.09426 -0.00578 0.00000 -0.01463 -0.01463 2.07962 A11 2.09453 -0.00579 0.00000 -0.01466 -0.01467 2.07987 A12 2.09440 0.01156 0.00000 0.02930 0.02930 2.12369 A13 2.09406 -0.00576 0.00000 -0.01458 -0.01458 2.07948 A14 2.09458 -0.00579 0.00000 -0.01468 -0.01468 2.07990 A15 2.09455 0.01155 0.00000 0.02926 0.02925 2.12380 A16 2.09483 -0.00583 0.00000 -0.01476 -0.01476 2.08007 A17 2.09407 -0.00577 0.00000 -0.01458 -0.01458 2.07948 A18 2.09429 0.01160 0.00000 0.02934 0.02934 2.12363 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D3 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D4 -0.00066 0.00001 0.00000 0.00010 0.00010 -0.00056 D5 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D6 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D7 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D8 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D9 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D10 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D11 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D12 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D13 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D14 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D15 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D16 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D17 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D18 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D19 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D20 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 D21 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D22 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D23 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D24 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 Item Value Threshold Converged? Maximum Force 0.062200 0.000450 NO RMS Force 0.023179 0.000300 NO Maximum Displacement 0.171008 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.520554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.020954 -1.628295 0.001179 2 1 0 4.536342 -1.507859 0.001949 3 1 0 5.898858 0.610429 0.001340 4 1 0 4.536858 2.728684 -0.000596 5 1 0 2.020919 2.849355 -0.001988 6 1 0 0.867653 0.610676 -0.000227 7 5 0 2.598911 1.848624 -0.000985 8 5 0 2.598690 -0.627499 0.000706 9 5 0 4.743247 0.610322 0.000684 10 7 0 1.907986 0.610499 -0.000025 11 7 0 4.016407 -0.606742 0.000740 12 7 0 4.016395 1.827869 -0.000504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518269 0.000000 3 H 4.477726 2.518649 0.000000 4 H 5.031207 4.236543 2.518343 0.000000 5 H 4.477652 5.031171 4.477858 2.518832 0.000000 6 H 2.518551 4.236445 5.031205 4.236629 2.518275 7 B 3.524629 3.875516 3.524597 2.128414 1.155655 8 B 1.155583 2.128269 3.524709 3.875624 3.524534 9 B 3.524526 2.128262 1.155612 2.128393 3.524819 10 N 2.241643 3.375751 3.990872 3.376044 2.241703 11 N 2.241741 1.040358 2.241680 3.375787 3.990813 12 N 3.990847 3.376008 2.241837 1.040360 2.241732 6 7 8 9 10 6 H 0.000000 7 B 2.128325 0.000000 8 B 2.128278 2.476123 0.000000 9 B 3.875594 2.476201 2.476151 0.000000 10 N 1.040333 1.417861 1.417643 2.835260 0.000000 11 N 3.375908 2.835158 1.417869 1.417582 2.434566 12 N 3.375816 1.417636 2.835264 1.418004 2.434621 11 12 11 N 0.000000 12 N 2.434611 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 1 0 -1.729216 -1.921724 0.000021 2 1 0 0.756383 -2.326044 0.000224 3 1 0 2.528928 -0.536720 0.000559 4 1 0 1.636292 1.818115 0.000260 5 1 0 -0.799800 2.458407 -0.000418 6 1 0 -2.392641 0.507878 0.000272 7 5 0 -0.442124 1.359495 -0.000171 8 5 0 -0.956323 -1.062650 0.000011 9 5 0 1.398464 -0.296948 0.000197 10 7 0 -1.375004 0.291757 0.000210 11 7 0 0.434823 -1.336628 -0.000303 12 7 0 0.940177 1.044957 -0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537093 5.3535928 2.6768256 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 199.1090128535 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= 5.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\nt814\Desktop\InorgComp\Part 2\nt814_borazene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956493 -0.000001 -0.000002 0.291756 Ang= -33.93 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367412. 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) = -242.678838502 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010553655 -0.018283178 0.000013816 2 1 -0.012733481 0.022101427 -0.000045599 3 1 0.021092998 -0.000004218 0.000017739 4 1 -0.012784426 -0.022079042 -0.000007751 5 1 -0.010530194 0.018253376 -0.000016755 6 1 0.025491989 -0.000010501 0.000002591 7 5 0.000630077 -0.001256009 0.000018001 8 5 0.000796425 0.001242208 -0.000009258 9 5 -0.001494925 0.000201031 -0.000030813 10 7 -0.026951529 0.000089810 -0.000022676 11 7 0.013381370 -0.023457288 0.000070706 12 7 0.013655350 0.023202385 0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.026951529 RMS 0.012329928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025513232 RMS 0.008765535 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22174 0.32677 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34807 0.42220 Eigenvalues --- 0.42237 0.46440 0.46461 0.46467 0.46940 RFO step: Lambda=-1.64475365D-04 EMin= 2.28422162D-02 Quartic linear search produced a step of 0.59613. Iteration 1 RMS(Cart)= 0.02875068 RMS(Int)= 0.00007147 Iteration 2 RMS(Cart)= 0.00007752 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18374 0.02111 0.06305 -0.00521 0.05785 2.24158 R2 1.96599 -0.02551 -0.06680 -0.00936 -0.07616 1.88983 R3 2.18379 0.02109 0.06301 -0.00520 0.05781 2.24160 R4 1.96600 -0.02551 -0.06682 -0.00936 -0.07618 1.88981 R5 2.18387 0.02107 0.06297 -0.00520 0.05777 2.24164 R6 1.96594 -0.02549 -0.06677 -0.00932 -0.07609 1.88985 R7 2.67937 0.01059 0.02560 -0.00414 0.02146 2.70083 R8 2.67894 0.01069 0.02570 -0.00400 0.02170 2.70064 R9 2.67896 0.01068 0.02570 -0.00402 0.02168 2.70063 R10 2.67938 0.01058 0.02558 -0.00412 0.02146 2.70084 R11 2.67884 0.01071 0.02576 -0.00403 0.02174 2.70058 R12 2.67964 0.01048 0.02543 -0.00422 0.02121 2.70085 A1 2.10883 0.00229 0.00877 0.00058 0.00935 2.11818 A2 2.10920 0.00227 0.00871 0.00050 0.00920 2.11840 A3 2.06515 -0.00456 -0.01748 -0.00107 -0.01855 2.04660 A4 2.10915 0.00228 0.00875 0.00050 0.00925 2.11840 A5 2.10898 0.00227 0.00872 0.00052 0.00924 2.11822 A6 2.06506 -0.00455 -0.01747 -0.00102 -0.01849 2.04657 A7 2.10925 0.00226 0.00872 0.00045 0.00917 2.11842 A8 2.10890 0.00227 0.00872 0.00057 0.00929 2.11819 A9 2.06503 -0.00454 -0.01744 -0.00102 -0.01846 2.04657 A10 2.07962 -0.00227 -0.00872 -0.00047 -0.00919 2.07043 A11 2.07987 -0.00228 -0.00874 -0.00057 -0.00931 2.07056 A12 2.12369 0.00454 0.01747 0.00104 0.01850 2.14220 A13 2.07948 -0.00225 -0.00869 -0.00039 -0.00908 2.07040 A14 2.07990 -0.00228 -0.00875 -0.00061 -0.00936 2.07054 A15 2.12380 0.00454 0.01744 0.00100 0.01844 2.14224 A16 2.08007 -0.00231 -0.00880 -0.00067 -0.00947 2.07060 A17 2.07948 -0.00226 -0.00869 -0.00040 -0.00909 2.07040 A18 2.12363 0.00456 0.01749 0.00107 0.01856 2.14219 D1 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D2 3.14117 0.00000 0.00001 0.00015 0.00016 3.14133 D3 3.14144 0.00001 0.00003 0.00015 0.00019 -3.14156 D4 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00017 D5 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D6 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D7 -3.14093 -0.00001 -0.00006 -0.00035 -0.00040 -3.14134 D8 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D9 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D10 -3.14128 0.00000 -0.00003 -0.00019 -0.00022 -3.14150 D11 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D12 0.00023 0.00000 -0.00002 -0.00015 -0.00018 0.00005 D13 -0.00083 0.00001 0.00005 0.00035 0.00040 -0.00043 D14 -3.14116 0.00000 -0.00003 -0.00020 -0.00023 -3.14139 D15 3.14085 0.00001 0.00004 0.00032 0.00036 3.14121 D16 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00024 D17 0.00062 -0.00001 -0.00005 -0.00034 -0.00039 0.00023 D18 3.14096 0.00000 0.00002 0.00022 0.00024 3.14120 D19 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14136 D20 -0.00088 0.00001 0.00007 0.00042 0.00049 -0.00039 D21 -0.00021 0.00001 0.00004 0.00018 0.00022 0.00002 D22 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D23 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D24 0.00053 -0.00001 -0.00004 -0.00023 -0.00026 0.00026 Item Value Threshold Converged? Maximum Force 0.025513 0.000450 NO RMS Force 0.008766 0.000300 NO Maximum Displacement 0.093417 0.001800 NO RMS Displacement 0.028778 0.001200 NO Predicted change in Energy=-5.947097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.996209 -1.671161 0.001232 2 1 0 4.517996 -1.475889 0.001924 3 1 0 5.948292 0.610444 0.001231 4 1 0 4.518324 2.696728 -0.000701 5 1 0 1.996292 2.892240 -0.001856 6 1 0 0.904495 0.610672 -0.000455 7 5 0 2.589459 1.864972 -0.000861 8 5 0 2.589262 -0.643862 0.000743 9 5 0 4.762088 0.610383 0.000635 10 7 0 1.904560 0.610550 -0.000146 11 7 0 4.018078 -0.609754 0.000967 12 7 0 4.018167 1.830741 -0.000441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529336 0.000000 3 H 4.563407 2.529531 0.000000 4 H 5.043761 4.172618 2.529307 0.000000 5 H 4.563402 5.043764 4.563432 2.529600 0.000000 6 H 2.529547 4.172665 5.043798 4.172697 2.529343 7 B 3.585552 3.857540 3.585472 2.100557 1.186224 8 B 1.186194 2.100544 3.585577 3.857567 3.585476 9 B 3.585461 2.100503 1.186205 2.100538 3.585597 10 N 2.283551 3.344141 4.043732 3.344235 2.283534 11 N 2.283537 1.000054 2.283552 3.344110 4.043710 12 N 4.043716 3.344194 2.283531 1.000046 2.283585 6 7 8 9 10 6 H 0.000000 7 B 2.100565 0.000000 8 B 2.100547 2.508834 0.000000 9 B 3.857593 2.508846 2.508845 0.000000 10 N 1.000066 1.429217 1.429114 2.857527 0.000000 11 N 3.344225 2.857485 1.429223 1.429085 2.440512 12 N 3.344177 1.429118 2.857522 1.429228 2.440533 11 12 11 N 0.000000 12 N 2.440495 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 1 0 -1.650417 -2.053693 0.000028 2 1 0 0.871609 -2.245865 0.000131 3 1 0 2.603770 -0.402459 0.000331 4 1 0 1.509217 1.877749 0.000098 5 1 0 -0.953366 2.456158 -0.000224 6 1 0 -2.380818 0.368107 0.000067 7 5 0 -0.524053 1.350347 -0.000035 8 5 0 -0.907422 -1.129023 0.000010 9 5 0 1.431473 -0.221349 0.000069 10 7 0 -1.392504 0.215246 0.000093 11 7 0 0.509841 -1.313539 -0.000147 12 7 0 0.882665 1.098311 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854981 5.2853745 2.6427182 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 198.1670565508 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= 5.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\nt814\Desktop\InorgComp\Part 2\nt814_borazene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.000000 -0.000001 -0.027874 Ang= -3.19 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367412. 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) = -242.684238375 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002171078 -0.003751140 0.000003668 2 1 0.004415606 -0.007643167 -0.000000673 3 1 0.004329225 -0.000006908 -0.000000053 4 1 0.004411125 0.007653885 -0.000006567 5 1 -0.002154024 0.003745017 0.000002109 6 1 -0.008815201 -0.000002996 -0.000001396 7 5 0.001234703 -0.002214188 -0.000005843 8 5 0.001322476 0.002196350 -0.000006597 9 5 -0.002554228 0.000065476 -0.000005518 10 7 0.008185460 0.000034921 -0.000003937 11 7 -0.004136731 0.007063937 0.000013712 12 7 -0.004067333 -0.007141186 0.000011094 ------------------------------------------------------------------- Cartesian Forces: Max 0.008815201 RMS 0.003767325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008834022 RMS 0.002354350 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.40D-03 DEPred=-5.95D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4734D-01 Trust test= 9.08D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21826 0.22000 0.22000 0.29903 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42292 Eigenvalues --- 0.43425 0.46103 0.46441 0.46462 0.46468 RFO step: Lambda=-6.81737900D-04 EMin= 2.28421962D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00722348 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24158 0.00433 -0.00460 0.01991 0.01531 2.25689 R2 1.88983 0.00883 0.00606 0.01408 0.02014 1.90997 R3 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R4 1.88981 0.00883 0.00606 0.01410 0.02016 1.90997 R5 2.24164 0.00432 -0.00460 0.01987 0.01528 2.25692 R6 1.88985 0.00882 0.00605 0.01405 0.02011 1.90996 R7 2.70083 0.00119 -0.00171 0.00532 0.00361 2.70444 R8 2.70064 0.00123 -0.00173 0.00541 0.00368 2.70432 R9 2.70063 0.00123 -0.00172 0.00542 0.00370 2.70433 R10 2.70084 0.00119 -0.00171 0.00530 0.00359 2.70443 R11 2.70058 0.00124 -0.00173 0.00544 0.00372 2.70429 R12 2.70085 0.00118 -0.00169 0.00526 0.00358 2.70443 A1 2.11818 0.00015 -0.00074 0.00197 0.00122 2.11941 A2 2.11840 0.00013 -0.00073 0.00184 0.00111 2.11951 A3 2.04660 -0.00028 0.00148 -0.00381 -0.00233 2.04427 A4 2.11840 0.00013 -0.00074 0.00185 0.00111 2.11951 A5 2.11822 0.00014 -0.00073 0.00192 0.00118 2.11940 A6 2.04657 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A7 2.11842 0.00013 -0.00073 0.00183 0.00110 2.11952 A8 2.11819 0.00014 -0.00074 0.00194 0.00120 2.11939 A9 2.04657 -0.00027 0.00147 -0.00377 -0.00230 2.04427 A10 2.07043 -0.00013 0.00073 -0.00187 -0.00114 2.06930 A11 2.07056 -0.00014 0.00074 -0.00192 -0.00118 2.06938 A12 2.14220 0.00027 -0.00147 0.00379 0.00231 2.14451 A13 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A14 2.07054 -0.00014 0.00074 -0.00191 -0.00116 2.06938 A15 2.14224 0.00027 -0.00147 0.00375 0.00228 2.14452 A16 2.07060 -0.00015 0.00075 -0.00197 -0.00122 2.06938 A17 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A18 2.14219 0.00028 -0.00148 0.00381 0.00233 2.14453 D1 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D2 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D3 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14156 D4 -0.00017 0.00000 -0.00003 0.00013 0.00010 -0.00007 D5 0.00035 0.00000 0.00001 -0.00021 -0.00020 0.00015 D6 -3.14150 0.00000 -0.00001 -0.00006 -0.00006 -3.14156 D7 -3.14134 0.00000 0.00003 -0.00018 -0.00015 -3.14148 D8 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 D9 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D10 -3.14150 0.00000 0.00002 -0.00009 -0.00007 -3.14157 D11 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D12 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D13 -0.00043 0.00001 -0.00003 0.00028 0.00025 -0.00018 D14 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D15 3.14121 0.00000 -0.00003 0.00024 0.00021 3.14142 D16 0.00024 0.00000 0.00002 -0.00015 -0.00012 0.00012 D17 0.00023 0.00000 0.00003 -0.00018 -0.00015 0.00008 D18 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D19 -3.14136 0.00000 0.00001 -0.00014 -0.00013 -3.14149 D20 -0.00039 0.00000 -0.00004 0.00024 0.00020 -0.00019 D21 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00004 D22 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D23 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D24 0.00026 0.00000 0.00002 -0.00015 -0.00013 0.00013 Item Value Threshold Converged? Maximum Force 0.008834 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.021819 0.001800 NO RMS Displacement 0.007223 0.001200 NO Predicted change in Energy=-3.834977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.990709 -1.680649 0.001251 2 1 0 4.523796 -1.485912 0.001923 3 1 0 5.959250 0.610424 0.001156 4 1 0 4.524068 2.706761 -0.000748 5 1 0 1.990851 2.901761 -0.001773 6 1 0 0.892948 0.610655 -0.000542 7 5 0 2.588002 1.867459 -0.000857 8 5 0 2.587851 -0.646354 0.000752 9 5 0 4.764949 0.610408 0.000645 10 7 0 1.903654 0.610562 -0.000215 11 7 0 4.018527 -0.610560 0.001088 12 7 0 4.018618 1.831511 -0.000406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540562 0.000000 3 H 4.582394 2.540699 0.000000 4 H 5.066289 4.192674 2.540548 0.000000 5 H 4.582412 5.066310 4.582404 2.540711 0.000000 6 H 2.540700 4.192690 5.066302 4.192695 2.540583 7 B 3.598032 3.872002 3.597979 2.110160 1.194308 8 B 1.194297 2.110153 3.598031 3.871992 3.597990 9 B 3.597965 2.110145 1.194301 2.110148 3.598045 10 N 2.292865 3.355645 4.055597 3.355685 2.292859 11 N 2.292845 1.010712 2.292860 3.355621 4.055599 12 N 4.055575 3.355668 2.292839 1.010713 2.292875 6 7 8 9 10 6 H 0.000000 7 B 2.110157 0.000000 8 B 2.110158 2.513813 0.000000 9 B 3.872000 2.513817 2.513803 0.000000 10 N 1.010705 1.431127 1.431071 2.861295 0.000000 11 N 3.355683 2.861291 1.431125 1.431051 2.442096 12 N 3.355637 1.431067 2.861278 1.431121 2.442088 11 12 11 N 0.000000 12 N 2.442072 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 1 0 -0.380618 -2.618121 0.000031 2 1 0 1.900365 -1.499384 0.000056 3 1 0 2.457675 0.979437 0.000178 4 1 0 0.348340 2.395450 0.000038 5 1 0 -2.077057 1.638707 -0.000093 6 1 0 -2.248691 -0.896071 0.000022 7 5 0 -1.139405 0.898991 -0.000013 8 5 0 -0.208843 -1.436242 0.000005 9 5 0 1.348249 0.537250 0.000031 10 7 0 -1.309774 -0.521959 0.000042 11 7 0 1.106915 -0.873305 -0.000071 12 7 0 0.202857 1.395262 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654742 5.2654121 2.6327216 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 197.6843520572 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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\nt814\Desktop\InorgComp\Part 2\nt814_borazene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964752 0.000000 0.000000 -0.263161 Ang= -30.52 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367412. 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) = -242.684594139 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000188811 -0.000320918 0.000000366 2 1 -0.000444385 0.000775574 -0.000004438 3 1 0.000370789 -0.000004012 -0.000001884 4 1 -0.000451875 -0.000773311 -0.000001137 5 1 -0.000180709 0.000319849 0.000002112 6 1 0.000888792 -0.000002550 0.000001429 7 5 0.000333853 -0.000638936 -0.000003607 8 5 0.000381245 0.000618327 -0.000002258 9 5 -0.000709838 0.000028467 -0.000000740 10 7 -0.000446761 0.000015660 -0.000003487 11 7 0.000198698 -0.000413312 0.000009983 12 7 0.000249002 0.000395161 0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888792 RMS 0.000372036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895645 RMS 0.000262890 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-04 DEPred=-3.83D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2051D-01 1.3571D-01 Trust test= 9.28D-01 RLast= 4.52D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21587 0.22000 0.22000 0.27742 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46323 0.46442 0.46462 0.46468 0.49203 RFO step: Lambda=-5.49999847D-06 EMin= 2.28421663D-02 Quartic linear search produced a step of -0.05693. Iteration 1 RMS(Cart)= 0.00069458 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25689 0.00037 -0.00087 0.00207 0.00120 2.25810 R2 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R3 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R4 1.90997 -0.00090 -0.00115 -0.00067 -0.00182 1.90815 R5 2.25692 0.00037 -0.00087 0.00206 0.00119 2.25810 R6 1.90996 -0.00089 -0.00114 -0.00066 -0.00180 1.90815 R7 2.70444 -0.00041 -0.00021 -0.00062 -0.00083 2.70361 R8 2.70432 -0.00038 -0.00021 -0.00056 -0.00077 2.70356 R9 2.70433 -0.00039 -0.00021 -0.00058 -0.00079 2.70354 R10 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70360 R11 2.70429 -0.00037 -0.00021 -0.00053 -0.00075 2.70355 R12 2.70443 -0.00040 -0.00020 -0.00061 -0.00081 2.70362 A1 2.11941 0.00002 -0.00007 0.00014 0.00008 2.11948 A2 2.11951 0.00001 -0.00006 0.00008 0.00002 2.11953 A3 2.04427 -0.00003 0.00013 -0.00022 -0.00009 2.04418 A4 2.11951 0.00001 -0.00006 0.00009 0.00003 2.11954 A5 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11948 A6 2.04427 -0.00003 0.00013 -0.00024 -0.00011 2.04417 A7 2.11952 0.00001 -0.00006 0.00008 0.00002 2.11954 A8 2.11939 0.00002 -0.00007 0.00016 0.00009 2.11948 A9 2.04427 -0.00004 0.00013 -0.00024 -0.00011 2.04416 A10 2.06930 -0.00002 0.00006 -0.00011 -0.00004 2.06925 A11 2.06938 -0.00002 0.00007 -0.00013 -0.00006 2.06932 A12 2.14451 0.00003 -0.00013 0.00024 0.00011 2.14462 A13 2.06928 -0.00001 0.00006 -0.00011 -0.00004 2.06924 A14 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A15 2.14452 0.00003 -0.00013 0.00024 0.00011 2.14464 A16 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A17 2.06928 -0.00001 0.00006 -0.00009 -0.00002 2.06926 A18 2.14453 0.00003 -0.00013 0.00022 0.00009 2.14462 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.14148 0.00000 -0.00001 0.00007 0.00006 3.14154 D3 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 -0.00007 0.00000 -0.00001 0.00002 0.00002 -0.00005 D5 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00007 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D7 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D10 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14158 D11 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D13 -0.00018 0.00000 -0.00001 0.00010 0.00008 -0.00010 D14 -3.14148 0.00000 0.00001 -0.00004 -0.00004 -3.14152 D15 3.14142 0.00000 -0.00001 0.00009 0.00008 3.14150 D16 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 D17 0.00008 0.00000 0.00001 -0.00004 -0.00003 0.00005 D18 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14148 D19 -3.14149 0.00000 0.00001 -0.00007 -0.00006 -3.14155 D20 -0.00019 0.00000 -0.00001 0.00008 0.00006 -0.00012 D21 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D22 -3.14144 0.00000 0.00001 -0.00008 -0.00008 -3.14152 D23 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D24 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00008 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002680 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.019625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.990565 -1.680856 0.001247 2 1 0 4.523086 -1.484676 0.001919 3 1 0 5.959508 0.610399 0.001114 4 1 0 4.523338 2.705556 -0.000756 5 1 0 1.990744 2.901969 -0.001746 6 1 0 0.894366 0.610640 -0.000563 7 5 0 2.588189 1.867111 -0.000866 8 5 0 2.588051 -0.646025 0.000757 9 5 0 4.764573 0.610426 0.000660 10 7 0 1.904118 0.610560 -0.000239 11 7 0 4.018287 -0.610163 0.001137 12 7 0 4.018398 1.831124 -0.000390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540124 7 B 3.597948 3.870183 3.597932 2.108979 1.194936 8 B 1.194933 2.108957 3.597961 3.870198 3.597922 9 B 3.597929 2.108974 1.194935 2.108973 3.597959 10 N 2.293046 3.353954 4.055389 3.354001 2.293047 11 N 2.293042 1.009751 2.293057 3.353963 4.055368 12 N 4.055380 3.353989 2.293049 1.009750 2.293054 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108975 2.513136 0.000000 9 B 3.870207 2.513147 2.513149 0.000000 10 N 1.009752 1.430690 1.430653 2.860455 0.000000 11 N 3.353989 2.860432 1.430686 1.430657 2.441285 12 N 3.353976 1.430662 2.860447 1.430693 2.441302 11 12 11 N 0.000000 12 N 2.441287 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 1 0 -2.130066 -1.569581 0.000021 2 1 0 0.269001 -2.404221 0.000022 3 1 0 2.424337 -1.059909 0.000102 4 1 0 1.947619 1.435088 0.000021 5 1 0 -0.294264 2.629482 -0.000047 6 1 0 -2.216634 0.969143 0.000019 7 5 0 -0.161349 1.441960 -0.000015 8 5 0 -1.168106 -0.860711 0.000004 9 5 0 1.329457 -0.581256 0.000024 10 7 0 -1.291455 0.564615 0.000026 11 7 0 0.156750 -1.400729 -0.000044 12 7 0 1.134703 0.836119 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684372 5.2683767 2.6342035 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 197.7427402361 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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\nt814\Desktop\InorgComp\Part 2\nt814_borazene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922732 0.000000 0.000000 0.385443 Ang= 45.34 deg. Keep R1 ints in memory in canonical form, NReq=27367412. 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. SCF Done: E(RB3LYP) = -242.684599613 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000043887 -0.000073040 0.000000108 2 1 -0.000015380 0.000030290 -0.000001884 3 1 0.000083854 -0.000002136 -0.000000532 4 1 -0.000019078 -0.000027888 -0.000000755 5 1 -0.000040626 0.000072942 0.000000431 6 1 0.000035451 -0.000002925 0.000000564 7 5 0.000093354 -0.000179644 0.000000104 8 5 0.000106492 0.000168796 -0.000001304 9 5 -0.000199592 0.000016524 -0.000002317 10 7 -0.000015466 0.000021743 -0.000002453 11 7 -0.000000299 -0.000025577 0.000005966 12 7 0.000015177 0.000000914 0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199592 RMS 0.000063991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085198 RMS 0.000032868 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.47D-06 DEPred=-4.02D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 9.2051D-01 1.2759D-02 Trust test= 1.36D+00 RLast= 4.25D-03 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02288 0.02289 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21788 0.22000 0.22001 0.25900 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42272 0.42291 Eigenvalues --- 0.43417 0.46442 0.46464 0.46468 0.49724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03208982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10900 -0.10900 Iteration 1 RMS(Cart)= 0.00007716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25810 0.00009 0.00013 0.00020 0.00033 2.25843 R2 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R3 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R4 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R5 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R6 1.90815 -0.00004 -0.00020 0.00009 -0.00010 1.90805 R7 2.70361 -0.00008 -0.00009 -0.00010 -0.00019 2.70342 R8 2.70356 -0.00007 -0.00008 -0.00008 -0.00016 2.70340 R9 2.70354 -0.00006 -0.00009 -0.00006 -0.00014 2.70340 R10 2.70360 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 R11 2.70355 -0.00006 -0.00008 -0.00006 -0.00014 2.70341 R12 2.70362 -0.00008 -0.00009 -0.00009 -0.00018 2.70343 A1 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A2 2.11953 -0.00001 0.00000 -0.00006 -0.00006 2.11947 A3 2.04418 0.00002 -0.00001 0.00012 0.00011 2.04428 A4 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A5 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A6 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A7 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11948 A8 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11944 A9 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04427 A10 2.06925 0.00002 0.00000 0.00009 0.00008 2.06933 A11 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A12 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14450 A13 2.06924 0.00002 0.00000 0.00009 0.00008 2.06932 A14 2.06931 0.00001 -0.00001 0.00006 0.00005 2.06936 A15 2.14464 -0.00003 0.00001 -0.00014 -0.00013 2.14451 A16 2.06931 0.00001 -0.00001 0.00004 0.00003 2.06934 A17 2.06926 0.00001 0.00000 0.00008 0.00007 2.06933 A18 2.14462 -0.00002 0.00001 -0.00011 -0.00010 2.14452 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D5 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D6 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00010 0.00000 0.00001 0.00004 0.00005 -0.00004 D14 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D15 3.14150 0.00000 0.00001 0.00004 0.00005 3.14155 D16 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D17 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D18 3.14148 0.00000 0.00001 0.00005 0.00006 3.14153 D19 -3.14155 0.00000 -0.00001 -0.00002 -0.00002 -3.14157 D20 -0.00012 0.00000 0.00001 0.00006 0.00007 -0.00006 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D22 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-9.317212D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,11) 1.0098 -DE/DX = 0.0 ! ! R3 R(3,9) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,12) 1.0098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,10) 1.0098 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,12) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 121.4373 -DE/DX = 0.0 ! ! A2 A(5,7,12) 121.4401 -DE/DX = 0.0 ! ! A3 A(10,7,12) 117.1226 -DE/DX = 0.0 ! ! A4 A(1,8,10) 121.4404 -DE/DX = 0.0 ! ! A5 A(1,8,11) 121.4374 -DE/DX = 0.0 ! ! A6 A(10,8,11) 117.1222 -DE/DX = 0.0 ! ! A7 A(3,9,11) 121.441 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.4374 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1216 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5594 -DE/DX = 0.0 ! ! A11 A(6,10,8) 118.5631 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8775 -DE/DX = 0.0 ! ! A13 A(2,11,8) 118.5586 -DE/DX = 0.0 ! ! A14 A(2,11,9) 118.5628 -DE/DX = 0.0 ! ! A15 A(8,11,9) 122.8786 -DE/DX = 0.0 ! ! A16 A(4,12,7) 118.5628 -DE/DX = 0.0 ! ! A17 A(4,12,9) 118.5596 -DE/DX = 0.0 ! ! A18 A(7,12,9) 122.8775 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0005 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 179.9971 -DE/DX = 0.0 ! ! D3 D(12,7,10,6) -179.9997 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) -0.003 -DE/DX = 0.0 ! ! D5 D(5,7,12,4) 0.0038 -DE/DX = 0.0 ! ! D6 D(5,7,12,9) -179.9999 -DE/DX = 0.0 ! ! D7 D(10,7,12,4) -179.9961 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,8,10,6) -0.0024 -DE/DX = 0.0 ! ! D10 D(1,8,10,7) -179.999 -DE/DX = 0.0 ! ! D11 D(11,8,10,6) 179.9974 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0008 -DE/DX = 0.0 ! ! D13 D(1,8,11,2) -0.0055 -DE/DX = 0.0 ! ! D14 D(1,8,11,9) -179.9957 -DE/DX = 0.0 ! ! D15 D(10,8,11,2) 179.9947 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0045 -DE/DX = 0.0 ! ! D17 D(3,9,11,2) 0.003 -DE/DX = 0.0 ! ! D18 D(3,9,11,8) 179.9933 -DE/DX = 0.0 ! ! D19 D(12,9,11,2) -179.9973 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) -0.007 -DE/DX = 0.0 ! ! D21 D(3,9,12,4) 0.0006 -DE/DX = 0.0 ! ! D22 D(3,9,12,7) -179.9957 -DE/DX = 0.0 ! ! D23 D(11,9,12,4) -179.9991 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) 0.0046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.990565 -1.680856 0.001247 2 1 0 4.523086 -1.484676 0.001919 3 1 0 5.959508 0.610399 0.001114 4 1 0 4.523338 2.705556 -0.000756 5 1 0 1.990744 2.901969 -0.001746 6 1 0 0.894366 0.610640 -0.000563 7 5 0 2.588189 1.867111 -0.000866 8 5 0 2.588051 -0.646025 0.000757 9 5 0 4.764573 0.610426 0.000660 10 7 0 1.904118 0.610560 -0.000239 11 7 0 4.018287 -0.610163 0.001137 12 7 0 4.018398 1.831124 -0.000390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540124 7 B 3.597948 3.870183 3.597932 2.108979 1.194936 8 B 1.194933 2.108957 3.597961 3.870198 3.597922 9 B 3.597929 2.108974 1.194935 2.108973 3.597959 10 N 2.293046 3.353954 4.055389 3.354001 2.293047 11 N 2.293042 1.009751 2.293057 3.353963 4.055368 12 N 4.055380 3.353989 2.293049 1.009750 2.293054 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108975 2.513136 0.000000 9 B 3.870207 2.513147 2.513149 0.000000 10 N 1.009752 1.430690 1.430653 2.860455 0.000000 11 N 3.353989 2.860432 1.430686 1.430657 2.441285 12 N 3.353976 1.430662 2.860447 1.430693 2.441302 11 12 11 N 0.000000 12 N 2.441287 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 1 0 -2.130066 -1.569581 0.000021 2 1 0 0.269001 -2.404221 0.000022 3 1 0 2.424337 -1.059909 0.000102 4 1 0 1.947619 1.435088 0.000021 5 1 0 -0.294264 2.629482 -0.000047 6 1 0 -2.216634 0.969143 0.000019 7 5 0 -0.161349 1.441960 -0.000015 8 5 0 -1.168106 -0.860711 0.000004 9 5 0 1.329457 -0.581256 0.000024 10 7 0 -1.291455 0.564615 0.000026 11 7 0 0.156750 -1.400729 -0.000044 12 7 0 1.134703 0.836119 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684372 5.2683767 2.6342035 ********************************************************************** 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 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28695 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455295 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779580 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 B 0.002907 0.000832 0.002907 -0.030041 0.383123 -0.030042 8 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 9 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 10 N -0.037324 0.002242 -0.000062 0.002242 -0.037327 0.356185 11 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 12 N -0.000062 0.002242 -0.037327 0.356184 -0.037325 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383124 0.002907 -0.037324 -0.037327 -0.000062 2 H 0.000832 -0.030042 -0.030044 0.002242 0.356186 0.002242 3 H 0.002907 0.002907 0.383124 -0.000062 -0.037322 -0.037327 4 H -0.030041 0.000832 -0.030042 0.002242 0.002242 0.356184 5 H 0.383123 0.002907 0.002907 -0.037327 -0.000062 -0.037325 6 H -0.030042 -0.030043 0.000832 0.356185 0.002242 0.002242 7 B 3.477655 -0.009023 -0.009028 0.460169 -0.017039 0.460181 8 B -0.009023 3.477655 -0.009022 0.460189 0.460164 -0.017038 9 B -0.009028 -0.009022 3.477669 -0.017040 0.460195 0.460161 10 N 0.460169 0.460189 -0.017040 6.335052 -0.026638 -0.026638 11 N -0.017039 0.460164 0.460195 -0.026638 6.335044 -0.026643 12 N 0.460181 -0.017038 0.460161 -0.026638 -0.026643 6.335081 Mulliken charges: 1 1 H -0.086723 2 H 0.250385 3 H -0.086727 4 H 0.250384 5 H -0.086725 6 H 0.250386 7 B 0.307400 8 B 0.307390 9 B 0.307381 10 N -0.471051 11 N -0.471042 12 N -0.471059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220675 8 B 0.220667 9 B 0.220654 10 N -0.220665 11 N -0.220657 12 N -0.220675 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7219 YYY= -13.5951 ZZZ= 0.0000 XYY= 4.7216 XXY= 13.5952 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8723 YYYY= -303.8706 ZZZZ= -36.6061 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2905 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427402361D+02 E-N=-9.594876712939D+02 KE= 2.403795276119D+02 ******************************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: Borazene 6-3IG/B3LYP 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 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00027 2.76485 4 H 1 py Ryd( 2p) 0.00015 2.59789 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51782 9 H 2 py Ryd( 2p) 0.00053 3.08556 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73746 13 H 3 px Ryd( 2p) 0.00035 2.87279 14 H 3 py Ryd( 2p) 0.00007 2.48995 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.88792 19 H 4 py Ryd( 2p) 0.00042 2.71546 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40646 24 H 5 py Ryd( 2p) 0.00041 2.95627 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00050 2.99932 29 H 6 py Ryd( 2p) 0.00038 2.60405 30 H 6 pz Ryd( 2p) 0.00039 2.26809 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77015 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.48246 0.19169 36 B 7 px Ryd( 3p) 0.00484 0.45136 37 B 7 py Val( 2p) 0.75663 0.19952 38 B 7 py Ryd( 3p) 0.00327 0.61969 39 B 7 pz Val( 2p) 0.37016 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00188 2.04075 42 B 7 dxz Ryd( 3d) 0.00117 1.57883 43 B 7 dyz Ryd( 3d) 0.00057 1.50885 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.24602 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77015 49 B 8 S Ryd( 4S) 0.00018 3.14036 50 B 8 px Val( 2p) 0.66118 0.19679 51 B 8 px Ryd( 3p) 0.00382 0.56108 52 B 8 py Val( 2p) 0.57792 0.19442 53 B 8 py Ryd( 3p) 0.00429 0.50996 54 B 8 pz Val( 2p) 0.37016 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44322 56 B 8 dxy Ryd( 3d) 0.00141 2.23719 57 B 8 dxz Ryd( 3d) 0.00078 1.53321 58 B 8 dyz Ryd( 3d) 0.00096 1.55447 59 B 8 dx2y2 Ryd( 3d) 0.00186 2.04960 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14037 65 B 9 px Val( 2p) 0.71500 0.19834 66 B 9 px Ryd( 3p) 0.00351 0.59411 67 B 9 py Val( 2p) 0.52409 0.19287 68 B 9 py Ryd( 3p) 0.00460 0.47691 69 B 9 pz Val( 2p) 0.37017 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44321 71 B 9 dxy Ryd( 3d) 0.00161 2.15222 72 B 9 dxz Ryd( 3d) 0.00066 1.51949 73 B 9 dyz Ryd( 3d) 0.00108 1.56819 74 B 9 dx2y2 Ryd( 3d) 0.00166 2.13455 75 B 9 dz2 Ryd( 3d) 0.00050 1.90432 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59070 79 N 10 S Ryd( 4S) 0.00002 3.78950 80 N 10 px Val( 2p) 1.50473 -0.23269 81 N 10 px Ryd( 3p) 0.00215 1.26069 82 N 10 py Val( 2p) 1.58318 -0.27230 83 N 10 py Ryd( 3p) 0.00117 1.17482 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00028 2.64394 87 N 10 dxz Ryd( 3d) 0.00007 1.95027 88 N 10 dyz Ryd( 3d) 0.00005 1.97700 89 N 10 dx2y2 Ryd( 3d) 0.00026 2.62914 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59071 94 N 11 S Ryd( 4S) 0.00002 3.78948 95 N 11 px Val( 2p) 1.60030 -0.28094 96 N 11 px Ryd( 3p) 0.00096 1.15608 97 N 11 py Val( 2p) 1.48762 -0.22405 98 N 11 py Ryd( 3p) 0.00236 1.27943 99 N 11 pz Val( 2p) 1.62704 -0.22313 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00016 2.55086 102 N 11 dxz Ryd( 3d) 0.00004 1.98282 103 N 11 dyz Ryd( 3d) 0.00007 1.94446 104 N 11 dx2y2 Ryd( 3d) 0.00038 2.72222 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59064 109 N 12 S Ryd( 4S) 0.00002 3.78954 110 N 12 px Val( 2p) 1.52684 -0.24386 111 N 12 px Ryd( 3p) 0.00187 1.23649 112 N 12 py Val( 2p) 1.56106 -0.26113 113 N 12 py Ryd( 3p) 0.00144 1.19900 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00037 2.71481 117 N 12 dxz Ryd( 3d) 0.00006 1.95782 118 N 12 dyz Ryd( 3d) 0.00005 1.96945 119 N 12 dx2y2 Ryd( 3d) 0.00016 2.55826 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43199 0.00000 0.56573 0.00228 0.56801 B 7 0.74697 1.99917 2.23865 0.01520 4.25303 B 8 0.74697 1.99917 2.23866 0.01521 4.25303 B 9 0.74697 1.99917 2.23866 0.01520 4.25303 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09821 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27968 0.72032 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28388 ( 97.613% of 30) ================== ============================ Total Lewis 41.27968 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67707 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72032 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0154 0.0114 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6359 0.0217 -0.4686 0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0070 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0294 0.0000 ( 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 -0.0976 -0.0015 0.8728 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0176 0.0077 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7237 -0.0246 -0.3164 0.0108 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0160 -0.0098 4. (1.98495) BD ( 1) H 4 - N 12 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7070 0.0105 0.5210 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0021 -0.0191 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0878 0.0030 0.7850 -0.0267 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0230 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8047 0.0120 -0.3518 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6511 -0.0578 -0.5077 0.0021 0.0000 0.0000 0.0445 0.0000 0.0000 0.0079 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5928 -0.0146 0.5125 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 8. (1.82088) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 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 -0.0431 -0.0437 0.0000 0.0000 ( 88.21%) 0.9392* N 10 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 0.0044 -0.0014 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7472 -0.0559 0.3512 -0.0148 0.0000 0.0000 0.0368 0.0000 0.0000 -0.0263 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6914 -0.0129 -0.3688 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0695 0.0408 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0263 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 11. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7652 -0.0271 0.3101 0.0511 0.0001 0.0000 0.0291 0.0000 0.0000 -0.0346 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 0.7403 -0.0019 -0.2571 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 12. (1.82088) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0594 -0.0155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0010 0.0045 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6777 -0.0152 -0.4715 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0187 -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 0.6651 0.0017 0.4144 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1141 -0.0307 -0.8177 -0.0490 0.0000 0.0000 0.0154 0.0000 0.0000 0.0425 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1474 -0.0127 0.7697 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 15. (1.82089) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0163 0.0592 0.0000 0.0000 ( 88.21%) 0.9392* N 12 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 -0.0034 -0.0031 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 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 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 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 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 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 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0280 -0.0206 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.06%)p99.99( 99.94%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0133 -0.1188 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9938 0.1112 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.92( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0318 -0.0139 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0963 0.0710 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5932 0.8051 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0039 0.0345 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1096 0.0479 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4006 0.9163 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0045 0.0995 -0.0401 -0.8886 0.0000 0.0000 -0.0977 0.0000 0.0000 -0.4312 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0813 0.9904 -0.0091 0.1108 0.0000 0.0000 -0.0131 0.0001 0.0000 0.0030 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0476 -0.0160 0.0000 0.9915 0.1203 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0033 -0.0190 -0.0296 0.1702 0.0000 0.0000 -0.0705 0.0000 0.0000 -0.3110 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0573 0.0181 0.0064 0.0020 0.0000 0.0000 0.9735 0.0000 0.0000 -0.2206 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0009 0.0150 0.0077 -0.1345 0.0000 0.0000 0.0747 0.0000 0.0000 0.3297 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0856 -0.6004 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 54. (0.00000) RY*( 9) B 7 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.73%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0325 0.7198 0.0239 0.5304 0.0000 0.0000 0.4223 0.0000 0.0000 0.1310 -0.0480 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0485 -0.5911 -0.0659 0.8023 0.0000 0.0001 0.0040 0.0000 0.0001 -0.0129 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0476 -0.0161 0.0000 -0.5999 0.7985 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0239 -0.1379 0.0176 -0.1016 0.0000 0.0000 0.3046 0.0000 0.0000 0.0944 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.0108 0.0464 0.0147 0.0000 0.0000 -0.2957 0.0000 0.0000 0.9534 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0062 0.1090 -0.0046 0.0803 0.0000 -0.0002 -0.3229 -0.0001 0.0000 -0.1001 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7952 0.0000 0.4771 0.3743 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0369 -0.8193 0.0162 0.3581 0.0000 0.0000 -0.3246 0.0000 0.0000 0.3003 -0.0480 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0328 0.3992 -0.0750 0.9131 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0099 0.0000 68. (0.00202) RY*( 3) B 9 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 0.0001 -0.0476 0.0162 0.0000 0.3915 0.9188 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0272 0.1569 0.0119 -0.0687 0.0000 0.0001 -0.2340 0.0000 0.0000 0.2166 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 0.0231 0.0073 0.0528 0.0167 0.0000 0.0000 0.6778 0.0000 0.0000 0.7327 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0071 -0.1240 -0.0031 0.0542 0.0000 -0.0004 0.2481 0.0001 0.0000 -0.2296 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0025 0.7952 0.0001 -0.5627 0.2259 -0.0001 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0036 -0.8811 0.0016 0.3854 0.0000 0.0000 0.1913 0.0000 0.0000 -0.1770 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.3988 0.0009 0.9118 0.0000 0.0000 -0.0664 0.0000 0.0000 -0.0718 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0046 -0.0313 0.0020 0.0137 0.0000 0.0000 -0.2784 0.0000 0.0000 0.2577 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.29%)p 0.01( 0.04%)d17.91( 94.68%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0004 0.1068 -0.0039 -0.9558 0.0000 0.0000 0.0576 0.0000 0.0000 0.2542 -0.0002 87. (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 0.9890 0.0001 0.1106 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0217 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0006 0.0038 -0.0050 -0.0339 0.0000 0.0000 -0.0840 0.0000 0.0000 -0.3699 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.02%) 95. (0.00001) RY*(10) N 11 s( 5.32%)p 0.01( 0.04%)d17.80( 94.64%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7743 0.0023 0.5704 0.0000 0.0000 -0.2489 0.0000 0.0000 -0.0772 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.5903 0.0008 0.8013 0.0000 0.0000 0.0289 0.0000 0.0000 -0.0934 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0041 0.0275 0.0030 0.0203 0.0000 0.0000 0.3624 0.0000 0.0000 0.1122 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 104. (0.00001) RY*( 9) N 12 s( 13.30%)p 0.54( 7.23%)d 5.98( 79.47%) 105. (0.00001) RY*(10) N 12 s( 5.24%)p 0.01( 0.03%)d18.07( 94.73%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0154 -0.0114 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6359 -0.0217 0.4686 -0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0070 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0033 -0.0294 0.0000 ( 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 -0.0976 -0.0015 0.8728 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 0.0119 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0176 -0.0077 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7237 0.0246 0.3164 -0.0108 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0160 0.0098 109. (0.01234) BD*( 1) H 4 - N 12 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0238 -0.0175 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7070 0.0105 0.5210 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0021 0.0191 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0878 -0.0030 -0.7850 0.0267 0.0000 0.0000 0.0052 0.0000 0.0000 0.0230 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0118 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8047 0.0120 -0.3518 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6511 -0.0578 -0.5077 0.0021 0.0000 0.0000 0.0445 0.0000 0.0000 0.0079 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5928 -0.0146 0.5125 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 113. (0.17643) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 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 -0.0431 -0.0437 0.0000 0.0000 ( 11.79%) -0.3433* N 10 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 0.0044 -0.0014 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7472 -0.0559 0.3512 -0.0148 0.0000 0.0000 0.0368 0.0000 0.0000 -0.0263 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6914 -0.0129 -0.3688 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0695 0.0408 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0263 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 116. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7652 -0.0271 0.3101 0.0511 0.0001 0.0000 0.0291 0.0000 0.0000 -0.0346 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 0.7403 -0.0019 -0.2571 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 117. (0.17644) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0594 -0.0155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0010 0.0045 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6777 -0.0152 -0.4715 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0187 -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 0.6651 0.0017 0.4144 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1141 -0.0307 -0.8177 -0.0490 0.0000 0.0000 0.0154 0.0000 0.0000 0.0425 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1474 -0.0127 0.7697 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 120. (0.17644) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0163 0.0592 0.0000 0.0000 ( 11.79%) -0.3433* N 12 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 -0.0034 -0.0031 0.0000 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 217.8 90.0 215.5 2.3 90.0 41.9 4.1 8. BD ( 2) B 7 - N 10 90.0 217.8 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 334.9 90.0 337.3 2.3 90.0 150.9 4.1 10. BD ( 1) B 8 - N 10 90.0 94.9 90.0 97.3 2.3 90.0 270.9 4.1 11. BD ( 1) B 8 - N 11 90.0 337.8 90.0 335.5 2.3 90.0 161.9 4.1 12. BD ( 2) B 8 - N 11 90.0 337.8 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 214.9 90.0 217.3 2.3 90.0 30.9 4.1 14. BD ( 1) B 9 - N 12 90.0 97.8 90.0 95.5 2.3 90.0 281.9 4.1 15. BD ( 2) B 9 - N 12 90.0 97.8 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 217.8 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 337.8 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 97.8 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) H 1 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /116. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /116. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /116. BD*( 1) B 8 - N 11 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.17 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 11 37.57 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 12 1.65 1.18 0.039 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 11. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 12. BD ( 2) B 8 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.17 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 35. RY*( 2) H 4 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.17 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /116. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 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) H 1 - B 8 1.98670 -0.40393 112(v),118(v),76(v),86(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61480 115(v),119(v),118(g),116(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40393 116(v),114(v),86(v),96(v) 4. BD ( 1) H 4 - N 12 1.98495 -0.61481 112(v),118(v),114(g),119(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 119(v),115(v),96(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61481 114(v),116(v),115(g),112(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68869 115(g),109(v),111(g),106(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82088 -0.27139 117(v),62(v),58(v),43(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68872 119(g),111(v),109(g),108(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68872 112(g),107(v),111(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98438 -0.68870 118(g),111(v),107(g),108(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82088 -0.27139 120(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68872 116(g),109(v),107(g),106(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68869 114(g),107(v),109(g),110(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82089 -0.27139 113(v),52(v),48(v),35(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 119(v),115(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),111(v),107(v) 18. CR ( 1) B 9 1.99917 -6.65247 116(v),114(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 57(v),47(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13097 67(v),57(v),118(g),116(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),114(g),119(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.76474 24. RY*( 3) H 1 0.00001 2.59766 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69913 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87256 32. RY*( 3) H 3 0.00001 2.48983 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69913 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01236 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.40645 40. RY*( 3) H 5 0.00001 2.95594 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69913 43. RY*( 2) H 6 0.00039 2.26809 44. RY*( 3) H 6 0.00035 2.51062 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92293 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.78016 52. RY*( 7) B 7 0.00012 0.81073 53. RY*( 8) B 7 0.00000 1.14388 54. RY*( 9) B 7 0.00000 2.16863 55. RY*( 10) B 7 0.00001 1.88933 56. RY*( 1) B 8 0.00332 0.91848 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92295 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78015 62. RY*( 7) B 8 0.00012 0.81071 63. RY*( 8) B 8 0.00000 2.16664 64. RY*( 9) B 8 0.00000 1.14391 65. RY*( 10) B 8 0.00001 1.89131 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92291 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78017 72. RY*( 7) B 9 0.00012 0.81071 73. RY*( 8) B 9 0.00000 2.16681 74. RY*( 9) B 9 0.00000 1.14391 75. RY*( 10) B 9 0.00001 1.89112 76. RY*( 1) N 10 0.00156 1.47219 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12741 79. RY*( 4) N 10 0.00009 1.25288 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43962 83. RY*( 8) N 10 0.00000 1.51108 84. RY*( 9) N 10 0.00001 2.49244 85. RY*( 10) N 10 0.00001 2.22161 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12745 89. RY*( 4) N 11 0.00009 1.25290 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.50329 93. RY*( 8) N 11 0.00000 1.51106 94. RY*( 9) N 11 0.00001 2.42945 95. RY*( 10) N 11 0.00001 2.22090 96. RY*( 1) N 12 0.00156 1.47217 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12749 99. RY*( 4) N 12 0.00009 1.25282 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44273 103. RY*( 8) N 12 0.00000 1.51114 104. RY*( 9) N 12 0.00001 2.48825 105. RY*( 10) N 12 0.00001 2.22259 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 12 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50518 113. BD*( 2) B 7 - N 10 0.17643 0.06321 120(v),117(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50521 115. BD*( 1) B 8 - N 10 0.01539 0.50522 116. BD*( 1) B 8 - N 11 0.01539 0.50518 117. BD*( 2) B 8 - N 11 0.17644 0.06321 113(v),120(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50521 119. BD*( 1) B 9 - N 12 0.01539 0.50518 120. BD*( 2) B 9 - N 12 0.17644 0.06321 113(v),117(v),72(g),68(g) ------------------------------- Total Lewis 41.27968 ( 98.2849%) Valence non-Lewis 0.67707 ( 1.6121%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|NT814|03- May-2018|0||# opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral= grid=ultrafine||Borazene 6-3IG/B3LYP||0,1|H,1.9905651079,-1.6808560599 ,0.0012466817|H,4.5230859927,-1.4846763197,0.0019191185|H,5.9595075149 ,0.6103991263,0.0011138455|H,4.523337784,2.7055556867,-0.000756431|H,1 .9907436418,2.9019692845,-0.0017464808|H,0.8943664467,0.6106403892,-0. 000562589|B,2.5881888669,1.86711104,-0.0008659082|B,2.5880506793,-0.64 60248998,0.0007568286|B,4.7645727742,0.6104255528,0.0006601957|N,1.904 118318,0.6105595389,-0.0002386848|N,4.018286945,-0.6101625861,0.001136 5427|N,4.0183981686,1.8311235671,-0.0003901188||Version=EM64W-G09RevD. 01|State=1-A|HF=-242.6845996|RMSD=9.345e-009|RMSF=6.399e-005|Dipole=-0 .0000099,-0.0000107,0.0000487|Quadrupole=0.8868568,0.8868639,-1.773720 6,0.0000295,0.0009341,-0.0017488|PG=C01 [X(B3H6N3)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 4 minutes 55.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:09:08 2018.