Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6948. 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 22-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_ni3_optimisation.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; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N -0.23656 0.31183 0. C 0.25345 1.00479 1.20025 H -0.10161 2.01416 1.19927 H -0.10482 0.50152 2.0739 H 1.32345 1.00308 1.20123 C 0.25342 -1.07411 0. H -0.1029 -1.57838 0.87386 H -0.10359 -1.57863 -0.87344 H 1.32342 -1.07412 -0.00042 C -1.70656 0.31185 0. H -2.06321 1.32066 0.00029 H -2.06323 -0.1923 -0.8738 H -2.06323 -0.19281 0.87351 C 0.25345 1.00479 -1.20025 H 1.32345 1.00497 -1.20014 H -0.10304 0.50026 -2.0739 H -0.10339 2.01353 -1.20037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1111 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.1111 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 59.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 179.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.976 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0239 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9761 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9761 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0239 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9834 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9834 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0166 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0166 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9834 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.987 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.987 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.013 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.013 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.987 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.987 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.987 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.013 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.987 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.236559 0.311828 0.000000 2 6 0 0.253449 1.004786 1.200250 3 1 0 -0.101607 2.014159 1.199273 4 1 0 -0.104820 0.501518 2.073900 5 1 0 1.323448 1.003080 1.201229 6 6 0 0.253424 -1.074107 0.000000 7 1 0 -0.102905 -1.578384 0.873862 8 1 0 -0.103593 -1.578627 -0.873441 9 1 0 1.323424 -1.074121 -0.000422 10 6 0 -1.706559 0.311846 0.000000 11 1 0 -2.063213 1.320656 0.000292 12 1 0 -2.063232 -0.192299 -0.873797 13 1 0 -2.063232 -0.192805 0.873505 14 6 0 0.253449 1.004786 -1.200250 15 1 0 1.323449 1.004971 -1.200135 16 1 0 -0.103037 0.500255 -2.073901 17 1 0 -0.103392 2.013530 -1.200365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 3.331920 2.629067 2.627281 7 H 2.086720 2.627981 3.607251 2.401267 2.967423 8 H 2.086720 3.331921 4.147802 3.607468 3.606370 9 H 2.086720 2.628367 3.606584 2.970745 2.399734 10 C 1.470000 2.400500 2.629068 2.627281 3.331921 11 H 2.086720 2.628041 2.401333 2.967514 3.607294 12 H 2.086720 3.331921 3.607499 3.606339 4.147802 13 H 2.086720 2.628308 2.970655 2.399669 3.606542 14 C 1.470000 2.400500 2.627282 3.331921 2.629068 15 H 2.086720 2.628070 2.967559 3.607316 2.401365 16 H 2.086720 3.331922 3.606324 4.147802 3.607515 17 H 2.086720 2.628280 2.399639 3.606521 2.970612 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628367 2.627982 3.331922 0.000000 11 H 3.331921 3.606989 3.606850 4.147803 1.070000 12 H 2.628308 2.969584 2.400435 3.606914 1.070000 13 H 2.628041 2.400565 2.968587 3.606924 1.070000 14 C 2.400500 3.331921 2.628366 2.627982 2.400500 15 H 2.628278 3.606893 2.969539 2.400403 3.331921 16 H 2.628069 3.606944 2.400595 2.968630 2.628279 17 H 3.331921 4.147802 3.607003 3.606834 2.628070 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628308 2.628040 3.331921 0.000000 15 H 3.606961 3.606877 4.147803 1.070000 0.000000 16 H 2.969449 2.400468 3.606924 1.070000 1.747303 17 H 2.400532 2.968721 3.606914 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(2) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 7 0 0.000000 0.000000 0.000000 2 6 0 -0.841877 -0.180030 -1.191525 3 1 0 -1.632001 0.541440 -1.182292 4 1 0 -0.247744 -0.047067 -2.071426 5 1 0 -1.258682 -1.165506 -1.188156 6 6 0 1.083940 -0.992897 -0.011325 7 1 0 1.678241 -0.862114 -0.891440 8 1 0 1.696980 -0.861585 0.855762 9 1 0 0.665591 -1.977712 -0.006540 10 6 0 0.574748 1.352971 -0.005995 11 1 0 -0.214246 2.075691 0.001956 12 1 0 1.187312 1.484112 0.861454 13 1 0 1.169532 1.483924 -0.885758 14 6 0 -0.816811 -0.180043 1.208845 15 1 0 -1.235348 -1.164781 1.213095 16 1 0 -0.203966 -0.049224 2.076144 17 1 0 -1.605666 0.542824 1.217201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374630335 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 5.47D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=85614580. 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(UB3LYP) = -214.230578181 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7508 S= 0.5004 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7508, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.44021 -10.20152 -10.20152 -10.20152 -10.20151 Alpha occ. eigenvalues -- -1.01839 -0.73793 -0.73793 -0.73793 -0.61784 Alpha occ. eigenvalues -- -0.51334 -0.51334 -0.51334 -0.42900 -0.42900 Alpha occ. eigenvalues -- -0.38750 -0.38750 -0.38750 -0.38264 -0.38264 Alpha occ. eigenvalues -- -0.38264 0.01487 Alpha virt. eigenvalues -- 0.11962 0.11962 0.11962 0.13055 0.15712 Alpha virt. eigenvalues -- 0.15712 0.15712 0.17666 0.17666 0.19277 Alpha virt. eigenvalues -- 0.19277 0.19277 0.22576 0.22576 0.22576 Alpha virt. eigenvalues -- 0.48610 0.48610 0.48713 0.48713 0.48713 Alpha virt. eigenvalues -- 0.58432 0.63906 0.63906 0.63907 0.75773 Alpha virt. eigenvalues -- 0.75773 0.75773 0.81474 0.81474 0.81474 Alpha virt. eigenvalues -- 0.87557 0.87557 0.87557 0.90766 0.92662 Alpha virt. eigenvalues -- 0.92749 0.92749 0.92952 0.92952 0.92953 Alpha virt. eigenvalues -- 0.97842 0.97842 0.97842 1.23689 1.23689 Alpha virt. eigenvalues -- 1.50229 1.50230 1.50230 1.51423 1.51423 Alpha virt. eigenvalues -- 1.51423 1.81523 1.84655 1.84655 1.85109 Alpha virt. eigenvalues -- 1.85109 1.85109 1.92427 1.92427 1.92427 Alpha virt. eigenvalues -- 2.03204 2.03204 2.03204 2.04452 2.11264 Alpha virt. eigenvalues -- 2.11264 2.11264 2.11871 2.14341 2.14341 Alpha virt. eigenvalues -- 2.14341 2.16108 2.16108 2.30416 2.30416 Alpha virt. eigenvalues -- 2.30416 2.43766 2.43766 2.43766 2.64673 Alpha virt. eigenvalues -- 2.64673 2.65844 2.65844 2.65844 2.71476 Alpha virt. eigenvalues -- 2.71477 2.71477 2.71812 2.90541 2.90541 Alpha virt. eigenvalues -- 2.90541 2.97539 2.97539 3.02547 3.02547 Alpha virt. eigenvalues -- 3.02547 3.21989 3.28639 3.28639 3.28639 Alpha virt. eigenvalues -- 3.44099 3.44099 3.44099 3.47629 3.47629 Alpha virt. eigenvalues -- 3.47629 3.58662 3.58662 4.23310 4.54431 Alpha virt. eigenvalues -- 4.54875 4.54875 4.54875 Beta occ. eigenvalues -- -14.43832 -10.19965 -10.19965 -10.19965 -10.19964 Beta occ. eigenvalues -- -1.01632 -0.73439 -0.73439 -0.73439 -0.60937 Beta occ. eigenvalues -- -0.50731 -0.50731 -0.50731 -0.42692 -0.42692 Beta occ. eigenvalues -- -0.38323 -0.38323 -0.38323 -0.38066 -0.38066 Beta occ. eigenvalues -- -0.38066 Beta virt. eigenvalues -- 0.06837 0.12758 0.12758 0.12758 0.13446 Beta virt. eigenvalues -- 0.16455 0.16455 0.16455 0.17965 0.17965 Beta virt. eigenvalues -- 0.20413 0.20413 0.20413 0.23001 0.23002 Beta virt. eigenvalues -- 0.23002 0.49018 0.49018 0.49213 0.49213 Beta virt. eigenvalues -- 0.49214 0.59029 0.64246 0.64246 0.64246 Beta virt. eigenvalues -- 0.76051 0.76051 0.76051 0.81567 0.81567 Beta virt. eigenvalues -- 0.81567 0.87649 0.87649 0.87649 0.91433 Beta virt. eigenvalues -- 0.92887 0.92887 0.93248 0.93285 0.93285 Beta virt. eigenvalues -- 0.93286 0.98597 0.98597 0.98597 1.24058 Beta virt. eigenvalues -- 1.24058 1.50428 1.50428 1.50429 1.51910 Beta virt. eigenvalues -- 1.51911 1.51911 1.81714 1.84773 1.84773 Beta virt. eigenvalues -- 1.85422 1.85423 1.85423 1.92614 1.92614 Beta virt. eigenvalues -- 1.92615 2.03328 2.03328 2.03328 2.04541 Beta virt. eigenvalues -- 2.11775 2.11775 2.11775 2.12444 2.14546 Beta virt. eigenvalues -- 2.14546 2.14546 2.16462 2.16462 2.30655 Beta virt. eigenvalues -- 2.30655 2.30655 2.43940 2.43940 2.43940 Beta virt. eigenvalues -- 2.64764 2.64764 2.65960 2.65960 2.65960 Beta virt. eigenvalues -- 2.72159 2.72159 2.72159 2.72476 2.90725 Beta virt. eigenvalues -- 2.90725 2.90725 2.97818 2.97818 3.02916 Beta virt. eigenvalues -- 3.02916 3.02916 3.22279 3.28942 3.28942 Beta virt. eigenvalues -- 3.28942 3.44353 3.44353 3.44353 3.47887 Beta virt. eigenvalues -- 3.47887 3.47887 3.58998 3.58998 4.23535 Beta virt. eigenvalues -- 4.54827 4.55264 4.55265 4.55265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.384494 0.332339 -0.120148 -0.120146 -0.120147 0.332334 2 C 0.332339 5.684883 0.114811 0.114827 0.114830 -0.058038 3 H -0.120148 0.114811 0.738377 0.047103 0.047102 0.009982 4 H -0.120146 0.114827 0.047103 0.738364 0.047097 -0.013989 5 H -0.120147 0.114830 0.047102 0.047097 0.738364 -0.014093 6 C 0.332334 -0.058038 0.009982 -0.013989 -0.014093 5.684846 7 H -0.120147 -0.014038 0.004299 0.038888 0.013898 0.114856 8 H -0.120147 0.009982 0.000961 0.004296 0.004308 0.114824 9 H -0.120144 -0.014040 0.004305 0.013822 0.038977 0.114795 10 C 0.332337 -0.058039 -0.013988 -0.014092 0.009982 -0.058039 11 H -0.120149 -0.014036 0.038887 0.013896 0.004298 0.009983 12 H -0.120147 0.009982 0.004296 0.004308 0.000961 -0.014034 13 H -0.120145 -0.014046 0.013824 0.038981 0.004305 -0.014040 14 C 0.332338 -0.058040 -0.014094 0.009982 -0.013988 -0.058040 15 H -0.120148 -0.014033 0.013896 0.004298 0.038883 -0.014044 16 H -0.120147 0.009982 0.004309 0.000961 0.004295 -0.014047 17 H -0.120145 -0.014048 0.038985 0.004306 0.013825 0.009981 7 8 9 10 11 12 1 N -0.120147 -0.120147 -0.120144 0.332337 -0.120149 -0.120147 2 C -0.014038 0.009982 -0.014040 -0.058039 -0.014036 0.009982 3 H 0.004299 0.000961 0.004305 -0.013988 0.038887 0.004296 4 H 0.038888 0.004296 0.013822 -0.014092 0.013896 0.004308 5 H 0.013898 0.004308 0.038977 0.009982 0.004298 0.000961 6 C 0.114856 0.114824 0.114795 -0.058039 0.009983 -0.014034 7 H 0.738369 0.047092 0.047098 -0.014036 0.004301 0.013848 8 H 0.047092 0.738379 0.047103 -0.014052 0.004303 0.038937 9 H 0.047098 0.047103 0.738382 0.009981 0.000961 0.004302 10 C -0.014036 -0.014052 0.009981 5.684871 0.114847 0.114822 11 H 0.004301 0.004303 0.000961 0.114847 0.738371 0.047096 12 H 0.013848 0.038937 0.004302 0.114822 0.047096 0.738370 13 H 0.038929 0.013872 0.004302 0.114801 0.047100 0.047104 14 C 0.009983 -0.014028 -0.014043 -0.058039 -0.014040 -0.014048 15 H 0.004302 0.013849 0.038939 0.009983 0.004301 0.004302 16 H 0.004301 0.038928 0.013871 -0.014034 0.013851 0.038935 17 H 0.000961 0.004301 0.004303 -0.014039 0.038933 0.013869 13 14 15 16 17 1 N -0.120145 0.332338 -0.120148 -0.120147 -0.120145 2 C -0.014046 -0.058040 -0.014033 0.009982 -0.014048 3 H 0.013824 -0.014094 0.013896 0.004309 0.038985 4 H 0.038981 0.009982 0.004298 0.000961 0.004306 5 H 0.004305 -0.013988 0.038883 0.004295 0.013825 6 C -0.014040 -0.058040 -0.014044 -0.014047 0.009981 7 H 0.038929 0.009983 0.004302 0.004301 0.000961 8 H 0.013872 -0.014028 0.013849 0.038928 0.004301 9 H 0.004302 -0.014043 0.038939 0.013871 0.004303 10 C 0.114801 -0.058039 0.009983 -0.014034 -0.014039 11 H 0.047100 -0.014040 0.004301 0.013851 0.038933 12 H 0.047104 -0.014048 0.004302 0.038935 0.013869 13 H 0.738373 0.009981 0.000961 0.004302 0.004302 14 C 0.009981 5.684885 0.114848 0.114829 0.114791 15 H 0.000961 0.114848 0.738364 0.047094 0.047102 16 H 0.004302 0.114829 0.047094 0.738366 0.047105 17 H 0.004302 0.114791 0.047102 0.047105 0.738375 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.806162 0.050611 -0.088004 -0.088000 -0.087999 0.050619 2 C 0.050611 0.907252 -0.280186 -0.280170 -0.280166 -0.008579 3 H -0.088004 -0.280186 0.189229 0.074274 0.074274 0.004983 4 H -0.088000 -0.280170 0.074274 0.189211 0.074270 -0.010095 5 H -0.087999 -0.280166 0.074274 0.074270 0.189210 -0.010189 6 C 0.050619 -0.008579 0.004983 -0.010095 -0.010189 0.907242 7 H -0.087996 -0.010148 0.004266 0.035342 0.014364 -0.280142 8 H -0.088000 0.004984 0.001267 0.004264 0.004274 -0.280174 9 H -0.088004 -0.010131 0.004273 0.014284 0.035422 -0.280204 10 C 0.050612 -0.008578 -0.010094 -0.010187 0.004984 -0.008579 11 H -0.087999 -0.010148 0.035341 0.014362 0.004266 0.004984 12 H -0.088001 0.004984 0.004264 0.004274 0.001267 -0.010132 13 H -0.088003 -0.010135 0.014286 0.035425 0.004273 -0.010142 14 C 0.050612 -0.008578 -0.010189 0.004983 -0.010094 -0.008578 15 H -0.087997 -0.010145 0.014361 0.004266 0.035337 -0.010143 16 H -0.088000 0.004984 0.004275 0.001267 0.004264 -0.010150 17 H -0.088005 -0.010137 0.035429 0.004273 0.014287 0.004982 7 8 9 10 11 12 1 N -0.087996 -0.088000 -0.088004 0.050612 -0.087999 -0.088001 2 C -0.010148 0.004984 -0.010131 -0.008578 -0.010148 0.004984 3 H 0.004266 0.001267 0.004273 -0.010094 0.035341 0.004264 4 H 0.035342 0.004264 0.014284 -0.010187 0.014362 0.004274 5 H 0.014364 0.004274 0.035422 0.004984 0.004266 0.001267 6 C -0.280142 -0.280174 -0.280204 -0.008579 0.004984 -0.010132 7 H 0.189195 0.074268 0.074271 -0.010136 0.004268 0.014311 8 H 0.074268 0.189216 0.074275 -0.010154 0.004270 0.035386 9 H 0.074271 0.074275 0.189233 0.004983 0.001267 0.004270 10 C -0.010136 -0.010154 0.004983 0.907249 -0.280150 -0.280175 11 H 0.004268 0.004270 0.001267 -0.280150 0.189205 0.074270 12 H 0.014311 0.035386 0.004270 -0.280175 0.074270 0.189216 13 H 0.035378 0.014337 0.004270 -0.280197 0.074272 0.074275 14 C 0.004984 -0.010127 -0.010145 -0.008578 -0.010140 -0.010150 15 H 0.004269 0.014312 0.035388 0.004984 0.004269 0.004270 16 H 0.004269 0.035377 0.014336 -0.010133 0.014315 0.035384 17 H 0.001267 0.004269 0.004271 -0.010141 0.035382 0.014334 13 14 15 16 17 1 N -0.088003 0.050612 -0.087997 -0.088000 -0.088005 2 C -0.010135 -0.008578 -0.010145 0.004984 -0.010137 3 H 0.014286 -0.010189 0.014361 0.004275 0.035429 4 H 0.035425 0.004983 0.004266 0.001267 0.004273 5 H 0.004273 -0.010094 0.035337 0.004264 0.014287 6 C -0.010142 -0.008578 -0.010143 -0.010150 0.004982 7 H 0.035378 0.004984 0.004269 0.004269 0.001267 8 H 0.014337 -0.010127 0.014312 0.035377 0.004269 9 H 0.004270 -0.010145 0.035388 0.014336 0.004271 10 C -0.280197 -0.008578 0.004984 -0.010133 -0.010141 11 H 0.074272 -0.010140 0.004269 0.014315 0.035382 12 H 0.074275 -0.010150 0.004270 0.035384 0.014334 13 H 0.189228 0.004983 0.001267 0.004269 0.004270 14 C 0.004983 0.907252 -0.280148 -0.280168 -0.280207 15 H 0.001267 -0.280148 0.189201 0.074269 0.074274 16 H 0.004269 -0.280168 0.074269 0.189211 0.074275 17 H 0.004270 -0.280207 0.074274 0.074275 0.189237 Mulliken charges and spin densities: 1 2 1 N -0.272083 -0.047390 2 C -0.133280 0.045713 3 H 0.067095 0.072050 4 H 0.067100 0.072045 5 H 0.067100 0.072043 6 C -0.133237 0.045707 7 H 0.067095 0.072032 8 H 0.067090 0.072046 9 H 0.067084 0.072059 10 C -0.133268 0.045712 11 H 0.067098 0.072035 12 H 0.067096 0.072046 13 H 0.067093 0.072056 14 C -0.133278 0.045712 15 H 0.067102 0.072034 16 H 0.067099 0.072043 17 H 0.067092 0.072059 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.272083 -0.047390 2 C 0.068015 0.261849 6 C 0.068033 0.261843 10 C 0.068020 0.261849 14 C 0.068015 0.261849 Electronic spatial extent (au): = 454.2934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9858 YY= -36.9858 ZZ= -36.9858 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2856 YYY= 1.3184 ZZZ= 0.0664 XYY= 1.8331 XXY= -0.8583 XXZ= -0.0474 XZZ= -2.1186 YZZ= -0.4602 YYZ= -0.0191 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -219.3865 YYYY= -216.7706 ZZZZ= -217.0110 XXXY= -1.1119 XXXZ= 0.0507 YYYX= 0.5161 YYYZ= -0.0050 ZZZX= -0.0260 ZZZY= -0.0191 XXYY= -71.7500 XXZZ= -71.5089 YYZZ= -74.1250 XXYZ= 0.0241 YYXZ= -0.0249 ZZXY= 0.5963 N-N= 2.181374630335D+02 E-N=-9.309305433874D+02 KE= 2.130399437224D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.30832 99.61973 35.54680 33.22956 2 C(13) 0.12732 143.13380 51.07370 47.74430 3 H(1) -0.00178 -7.97673 -2.84629 -2.66075 4 H(1) -0.00178 -7.97697 -2.84638 -2.66083 5 H(1) -0.00178 -7.97677 -2.84631 -2.66076 6 C(13) 0.12732 143.13538 51.07426 47.74482 7 H(1) -0.00178 -7.97423 -2.84540 -2.65992 8 H(1) -0.00178 -7.97628 -2.84613 -2.66060 9 H(1) -0.00179 -7.97898 -2.84710 -2.66150 10 C(13) 0.12732 143.13370 51.07366 47.74426 11 H(1) -0.00178 -7.97437 -2.84545 -2.65996 12 H(1) -0.00178 -7.97703 -2.84640 -2.66085 13 H(1) -0.00179 -7.97884 -2.84705 -2.66146 14 C(13) 0.12732 143.13317 51.07347 47.74409 15 H(1) -0.00178 -7.97471 -2.84557 -2.66008 16 H(1) -0.00178 -7.97649 -2.84621 -2.66067 17 H(1) -0.00179 -7.97919 -2.84717 -2.66157 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom -0.000754 -0.044913 0.045666 3 Atom -0.007734 0.009018 -0.001284 4 Atom 0.020996 -0.011876 -0.009120 5 Atom -0.013064 0.014570 -0.001506 6 Atom 0.029659 0.017358 -0.047017 7 Atom -0.012531 -0.000431 0.012961 8 Atom -0.012412 -0.000415 0.012827 9 Atom 0.017208 -0.003670 -0.013538 10 Atom -0.025445 0.072472 -0.047027 11 Atom 0.025625 -0.012091 -0.013534 12 Atom -0.009292 -0.003408 0.012700 13 Atom -0.009704 -0.003407 0.013110 14 Atom -0.003461 -0.044917 0.048378 15 Atom -0.013061 0.014528 -0.001466 16 Atom 0.021440 -0.011905 -0.009534 17 Atom -0.007470 0.009088 -0.001617 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.009894 0.065493 0.014003 3 Atom -0.010868 -0.007117 0.016119 4 Atom 0.007582 -0.010242 -0.002256 5 Atom 0.000704 0.000278 -0.017515 6 Atom -0.070268 -0.000793 0.000726 7 Atom 0.001009 -0.002512 -0.018161 8 Atom 0.001399 0.003052 0.018147 9 Atom 0.015924 -0.000327 -0.000172 10 Atom 0.050784 -0.000228 -0.000539 11 Atom -0.002571 -0.000406 0.000025 12 Atom -0.005490 0.010284 -0.015312 13 Atom -0.005176 -0.009825 0.015428 14 Atom 0.009591 -0.064472 -0.014190 15 Atom 0.001116 -0.000008 0.017512 16 Atom 0.007562 0.009609 0.002073 17 Atom -0.011192 0.007213 -0.015887 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 -0.5163 -0.2429 0.8212 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.5003 0.6927 0.5195 Bcc 0.0000 0.000 0.000 0.000 0.6951 -0.6791 0.2362 Baa -0.0470 -6.311 -2.252 -2.105 -0.6027 0.7331 0.3151 2 C(13) Bbb -0.0470 -6.311 -2.252 -2.105 0.5556 0.6690 -0.4936 Bcc 0.0941 12.621 4.504 4.210 0.5727 0.1224 0.8106 Baa -0.0135 -7.225 -2.578 -2.410 0.5769 0.6403 -0.5071 3 H(1) Bbb -0.0123 -6.546 -2.336 -2.184 0.7327 -0.1315 0.6677 Bcc 0.0258 13.771 4.914 4.593 -0.3608 0.7568 0.5450 Baa -0.0135 -7.224 -2.578 -2.410 -0.2129 0.9771 0.0055 4 H(1) Bbb -0.0123 -6.546 -2.336 -2.184 0.2821 0.0561 0.9577 Bcc 0.0258 13.771 4.914 4.593 0.9355 0.2054 -0.2876 Baa -0.0135 -7.224 -2.578 -2.410 0.7937 -0.3359 -0.5072 5 H(1) Bbb -0.0123 -6.546 -2.336 -2.183 0.6083 0.4225 0.6719 Bcc 0.0258 13.770 4.914 4.593 0.0114 0.8418 -0.5397 Baa -0.0470 -6.311 -2.252 -2.105 0.6538 0.7106 0.2598 6 C(13) Bbb -0.0470 -6.310 -2.252 -2.105 -0.1701 -0.1965 0.9656 Bcc 0.0941 12.621 4.504 4.210 0.7373 -0.6756 -0.0076 Baa -0.0135 -7.223 -2.577 -2.409 0.5914 0.6379 0.4933 7 H(1) Bbb -0.0123 -6.544 -2.335 -2.183 0.8035 -0.5182 -0.2931 Bcc 0.0258 13.767 4.913 4.592 -0.0687 -0.5696 0.8190 Baa -0.0135 -7.224 -2.578 -2.410 0.5787 0.6390 -0.5067 8 H(1) Bbb -0.0123 -6.546 -2.336 -2.183 0.8109 -0.5165 0.2749 Bcc 0.0258 13.770 4.913 4.593 0.0861 0.5700 0.8171 Baa -0.0135 -7.225 -2.578 -2.410 0.0099 0.0014 1.0000 9 H(1) Bbb -0.0123 -6.548 -2.336 -2.184 -0.4752 0.8799 0.0034 Bcc 0.0258 13.773 4.914 4.594 0.8798 0.4752 -0.0094 Baa -0.0470 -6.311 -2.252 -2.105 -0.1980 0.0885 0.9762 10 C(13) Bbb -0.0470 -6.311 -2.252 -2.105 0.8988 -0.3810 0.2169 Bcc 0.0941 12.621 4.504 4.210 0.3911 0.9203 -0.0041 Baa -0.0135 -7.224 -2.578 -2.410 0.0104 0.0014 0.9999 11 H(1) Bbb -0.0123 -6.544 -2.335 -2.183 0.0677 0.9977 -0.0021 Bcc 0.0258 13.768 4.913 4.592 0.9977 -0.0677 -0.0103 Baa -0.0135 -7.224 -2.578 -2.410 0.7924 -0.3380 -0.5078 12 H(1) Bbb -0.0123 -6.546 -2.336 -2.184 0.5225 0.8058 0.2789 Bcc 0.0258 13.771 4.914 4.593 0.3149 -0.4863 0.8151 Baa -0.0135 -7.225 -2.578 -2.410 0.8015 -0.3398 0.4921 13 H(1) Bbb -0.0123 -6.547 -2.336 -2.184 0.5184 0.8049 -0.2886 Bcc 0.0258 13.773 4.914 4.594 -0.2981 0.4864 0.8213 Baa -0.0470 -6.311 -2.252 -2.105 0.6686 -0.6536 0.3546 14 C(13) Bbb -0.0470 -6.311 -2.252 -2.105 0.4941 0.7469 0.4450 Bcc 0.0941 12.622 4.504 4.210 -0.5557 -0.1223 0.8223 Baa -0.0135 -7.224 -2.578 -2.410 0.8015 -0.3392 0.4925 15 H(1) Bbb -0.0123 -6.544 -2.335 -2.183 -0.5975 -0.4211 0.6824 Bcc 0.0258 13.768 4.913 4.593 0.0240 0.8412 0.5402 Baa -0.0135 -7.224 -2.578 -2.410 -0.2121 0.9772 0.0032 16 H(1) Bbb -0.0123 -6.546 -2.336 -2.183 -0.2612 -0.0599 0.9634 Bcc 0.0258 13.770 4.914 4.593 0.9417 0.2035 0.2680 Baa -0.0135 -7.225 -2.578 -2.410 0.5911 0.6384 0.4930 17 H(1) Bbb -0.0123 -6.548 -2.336 -2.184 0.7162 -0.1342 -0.6849 Bcc 0.0258 13.773 4.915 4.594 -0.3711 0.7579 -0.5365 --------------------------------------------------------------------------------- ******************************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: [N(CH3)4]+ optimisation Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99949 2 N 1 S Val( 2S) 1.28031 3 N 1 S Ryd( 3S) 0.00362 4 N 1 S Ryd( 4S) 0.00004 5 N 1 px Val( 2p) 1.34386 6 N 1 px Ryd( 3p) 0.00039 7 N 1 py Val( 2p) 1.34386 8 N 1 py Ryd( 3p) 0.00039 9 N 1 pz Val( 2p) 1.34386 10 N 1 pz Ryd( 3p) 0.00039 11 N 1 dxy Ryd( 3d) 0.00098 12 N 1 dxz Ryd( 3d) 0.00100 13 N 1 dyz Ryd( 3d) 0.00077 14 N 1 dx2y2 Ryd( 3d) 0.00086 15 N 1 dz2 Ryd( 3d) 0.00095 16 C 2 S Cor( 1S) 1.99946 17 C 2 S Val( 2S) 1.09327 18 C 2 S Ryd( 3S) 0.00160 19 C 2 S Ryd( 4S) 0.00006 20 C 2 px Val( 2p) 1.13533 21 C 2 px Ryd( 3p) 0.00670 22 C 2 py Val( 2p) 1.26361 23 C 2 py Ryd( 3p) 0.00307 24 C 2 pz Val( 2p) 1.00048 25 C 2 pz Ryd( 3p) 0.01052 26 C 2 dxy Ryd( 3d) 0.00082 27 C 2 dxz Ryd( 3d) 0.00136 28 C 2 dyz Ryd( 3d) 0.00025 29 C 2 dx2y2 Ryd( 3d) 0.00051 30 C 2 dz2 Ryd( 3d) 0.00092 31 H 3 S Val( 1S) 0.77801 32 H 3 S Ryd( 2S) 0.02209 33 H 3 px Ryd( 2p) 0.00023 34 H 3 py Ryd( 2p) 0.00019 35 H 3 pz Ryd( 2p) 0.00009 36 H 4 S Val( 1S) 0.77801 37 H 4 S Ryd( 2S) 0.02209 38 H 4 px Ryd( 2p) 0.00016 39 H 4 py Ryd( 2p) 0.00007 40 H 4 pz Ryd( 2p) 0.00029 41 H 5 S Val( 1S) 0.77801 42 H 5 S Ryd( 2S) 0.02209 43 H 5 px Ryd( 2p) 0.00012 44 H 5 py Ryd( 2p) 0.00030 45 H 5 pz Ryd( 2p) 0.00009 46 C 6 S Cor( 1S) 1.99946 47 C 6 S Val( 2S) 1.09327 48 C 6 S Ryd( 3S) 0.00160 49 C 6 S Ryd( 4S) 0.00006 50 C 6 px Val( 2p) 1.04691 51 C 6 px Ryd( 3p) 0.00920 52 C 6 py Val( 2p) 1.08278 53 C 6 py Ryd( 3p) 0.00819 54 C 6 pz Val( 2p) 1.26973 55 C 6 pz Ryd( 3p) 0.00290 56 C 6 dxy Ryd( 3d) 0.00137 57 C 6 dxz Ryd( 3d) 0.00088 58 C 6 dyz Ryd( 3d) 0.00022 59 C 6 dx2y2 Ryd( 3d) 0.00048 60 C 6 dz2 Ryd( 3d) 0.00090 61 H 7 S Val( 1S) 0.77801 62 H 7 S Ryd( 2S) 0.02209 63 H 7 px Ryd( 2p) 0.00018 64 H 7 py Ryd( 2p) 0.00009 65 H 7 pz Ryd( 2p) 0.00025 66 H 8 S Val( 1S) 0.77802 67 H 8 S Ryd( 2S) 0.02209 68 H 8 px Ryd( 2p) 0.00018 69 H 8 py Ryd( 2p) 0.00009 70 H 8 pz Ryd( 2p) 0.00025 71 H 9 S Val( 1S) 0.77802 72 H 9 S Ryd( 2S) 0.02209 73 H 9 px Ryd( 2p) 0.00012 74 H 9 py Ryd( 2p) 0.00033 75 H 9 pz Ryd( 2p) 0.00007 76 C 10 S Cor( 1S) 1.99946 77 C 10 S Val( 2S) 1.09327 78 C 10 S Ryd( 3S) 0.00160 79 C 10 S Ryd( 4S) 0.00006 80 C 10 px Val( 2p) 1.20711 81 C 10 px Ryd( 3p) 0.00467 82 C 10 py Val( 2p) 0.92257 83 C 10 py Ryd( 3p) 0.01272 84 C 10 pz Val( 2p) 1.26975 85 C 10 pz Ryd( 3p) 0.00290 86 C 10 dxy Ryd( 3d) 0.00111 87 C 10 dxz Ryd( 3d) 0.00086 88 C 10 dyz Ryd( 3d) 0.00023 89 C 10 dx2y2 Ryd( 3d) 0.00074 90 C 10 dz2 Ryd( 3d) 0.00090 91 H 11 S Val( 1S) 0.77801 92 H 11 S Ryd( 2S) 0.02209 93 H 11 px Ryd( 2p) 0.00022 94 H 11 py Ryd( 2p) 0.00023 95 H 11 pz Ryd( 2p) 0.00007 96 H 12 S Val( 1S) 0.77801 97 H 12 S Ryd( 2S) 0.02209 98 H 12 px Ryd( 2p) 0.00017 99 H 12 py Ryd( 2p) 0.00010 100 H 12 pz Ryd( 2p) 0.00025 101 H 13 S Val( 1S) 0.77802 102 H 13 S Ryd( 2S) 0.02209 103 H 13 px Ryd( 2p) 0.00016 104 H 13 py Ryd( 2p) 0.00010 105 H 13 pz Ryd( 2p) 0.00025 106 C 14 S Cor( 1S) 1.99946 107 C 14 S Val( 2S) 1.09327 108 C 14 S Ryd( 3S) 0.00160 109 C 14 S Ryd( 4S) 0.00006 110 C 14 px Val( 2p) 1.14322 111 C 14 px Ryd( 3p) 0.00648 112 C 14 py Val( 2p) 1.26361 113 C 14 py Ryd( 3p) 0.00307 114 C 14 pz Val( 2p) 0.99260 115 C 14 pz Ryd( 3p) 0.01074 116 C 14 dxy Ryd( 3d) 0.00082 117 C 14 dxz Ryd( 3d) 0.00135 118 C 14 dyz Ryd( 3d) 0.00025 119 C 14 dx2y2 Ryd( 3d) 0.00050 120 C 14 dz2 Ryd( 3d) 0.00094 121 H 15 S Val( 1S) 0.77801 122 H 15 S Ryd( 2S) 0.02209 123 H 15 px Ryd( 2p) 0.00012 124 H 15 py Ryd( 2p) 0.00030 125 H 15 pz Ryd( 2p) 0.00009 126 H 16 S Val( 1S) 0.77801 127 H 16 S Ryd( 2S) 0.02209 128 H 16 px Ryd( 2p) 0.00016 129 H 16 py Ryd( 2p) 0.00007 130 H 16 pz Ryd( 2p) 0.00028 131 H 17 S Val( 1S) 0.77802 132 H 17 S Ryd( 2S) 0.02209 133 H 17 px Ryd( 2p) 0.00023 134 H 17 py Ryd( 2p) 0.00019 135 H 17 pz Ryd( 2p) 0.00009 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.32076 1.99949 5.31189 0.00938 7.32076 C 2 -0.51797 1.99946 4.49271 0.02580 6.51797 H 3 0.19938 0.00000 0.77801 0.02261 0.80062 H 4 0.19938 0.00000 0.77801 0.02260 0.80062 H 5 0.19939 0.00000 0.77801 0.02260 0.80061 C 6 -0.51795 1.99946 4.49269 0.02580 6.51795 H 7 0.19939 0.00000 0.77801 0.02260 0.80061 H 8 0.19938 0.00000 0.77802 0.02260 0.80062 H 9 0.19937 0.00000 0.77802 0.02261 0.80063 C 10 -0.51796 1.99946 4.49270 0.02580 6.51796 H 11 0.19939 0.00000 0.77801 0.02260 0.80061 H 12 0.19938 0.00000 0.77801 0.02260 0.80062 H 13 0.19938 0.00000 0.77802 0.02261 0.80062 C 14 -0.51797 1.99946 4.49271 0.02580 6.51797 H 15 0.19939 0.00000 0.77801 0.02260 0.80061 H 16 0.19938 0.00000 0.77801 0.02260 0.80062 H 17 0.19937 0.00000 0.77802 0.02261 0.80063 ======================================================================= * Total * 0.00000 9.99731 32.61885 0.38384 43.00000 Natural Population -------------------------------------------------------- Core 9.99731 ( 99.9731% of 10) Valence 32.61885 ( 98.8450% of 33) Natural Minimal Basis 42.61616 ( 99.1073% of 43) Natural Rydberg Basis 0.38384 ( 0.8927% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.28)2p( 4.03) C 2 [core]2S( 1.09)2p( 3.40)3p( 0.02) H 3 1S( 0.78)2S( 0.02) H 4 1S( 0.78)2S( 0.02) H 5 1S( 0.78)2S( 0.02) C 6 [core]2S( 1.09)2p( 3.40)3p( 0.02) H 7 1S( 0.78)2S( 0.02) H 8 1S( 0.78)2S( 0.02) H 9 1S( 0.78)2S( 0.02) C 10 [core]2S( 1.09)2p( 3.40)3p( 0.02) H 11 1S( 0.78)2S( 0.02) H 12 1S( 0.78)2S( 0.02) H 13 1S( 0.78)2S( 0.02) C 14 [core]2S( 1.09)2p( 3.40)3p( 0.02) H 15 1S( 0.78)2S( 0.02) H 16 1S( 0.78)2S( 0.02) H 17 1S( 0.78)2S( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99976 -14.26255 2 N 1 S Val( 2S) 0.67491 -0.60145 3 N 1 S Ryd( 3S) 0.00342 1.76837 4 N 1 S Ryd( 4S) 0.00002 4.12903 5 N 1 px Val( 2p) 0.67116 -0.29879 6 N 1 px Ryd( 3p) 0.00020 0.97368 7 N 1 py Val( 2p) 0.67116 -0.29879 8 N 1 py Ryd( 3p) 0.00020 0.97368 9 N 1 pz Val( 2p) 0.67116 -0.29879 10 N 1 pz Ryd( 3p) 0.00020 0.97368 11 N 1 dxy Ryd( 3d) 0.00048 2.34345 12 N 1 dxz Ryd( 3d) 0.00050 2.38103 13 N 1 dyz Ryd( 3d) 0.00038 1.97299 14 N 1 dx2y2 Ryd( 3d) 0.00042 2.12282 15 N 1 dz2 Ryd( 3d) 0.00047 2.28926 16 C 2 S Cor( 1S) 0.99974 -10.07034 17 C 2 S Val( 2S) 0.55843 -0.25103 18 C 2 S Ryd( 3S) 0.00081 1.35864 19 C 2 S Ryd( 4S) 0.00004 4.27075 20 C 2 px Val( 2p) 0.57819 -0.08387 21 C 2 px Ryd( 3p) 0.00514 0.68230 22 C 2 py Val( 2p) 0.63117 -0.09109 23 C 2 py Ryd( 3p) 0.00160 0.72367 24 C 2 pz Val( 2p) 0.52250 -0.07628 25 C 2 pz Ryd( 3p) 0.00886 0.63882 26 C 2 dxy Ryd( 3d) 0.00042 2.50981 27 C 2 dxz Ryd( 3d) 0.00069 2.41413 28 C 2 dyz Ryd( 3d) 0.00012 2.10609 29 C 2 dx2y2 Ryd( 3d) 0.00025 2.25957 30 C 2 dz2 Ryd( 3d) 0.00047 2.40396 31 H 3 S Val( 1S) 0.40101 0.08403 32 H 3 S Ryd( 2S) 0.02137 0.66172 33 H 3 px Ryd( 2p) 0.00012 2.75260 34 H 3 py Ryd( 2p) 0.00010 2.69609 35 H 3 pz Ryd( 2p) 0.00007 2.33549 36 H 4 S Val( 1S) 0.40101 0.08404 37 H 4 S Ryd( 2S) 0.02137 0.66173 38 H 4 px Ryd( 2p) 0.00010 2.56046 39 H 4 py Ryd( 2p) 0.00004 2.39931 40 H 4 pz Ryd( 2p) 0.00015 2.82441 41 H 5 S Val( 1S) 0.40100 0.08404 42 H 5 S Ryd( 2S) 0.02137 0.66172 43 H 5 px Ryd( 2p) 0.00007 2.47587 44 H 5 py Ryd( 2p) 0.00015 2.97244 45 H 5 pz Ryd( 2p) 0.00007 2.33586 46 C 6 S Cor( 1S) 0.99974 -10.07034 47 C 6 S Val( 2S) 0.55843 -0.25103 48 C 6 S Ryd( 3S) 0.00081 1.35863 49 C 6 S Ryd( 4S) 0.00004 4.27078 50 C 6 px Val( 2p) 0.54166 -0.07889 51 C 6 px Ryd( 3p) 0.00758 0.65378 52 C 6 py Val( 2p) 0.55649 -0.08091 53 C 6 py Ryd( 3p) 0.00659 0.66535 54 C 6 pz Val( 2p) 0.63369 -0.09143 55 C 6 pz Ryd( 3p) 0.00144 0.72566 56 C 6 dxy Ryd( 3d) 0.00069 2.35254 57 C 6 dxz Ryd( 3d) 0.00045 2.55456 58 C 6 dyz Ryd( 3d) 0.00010 2.11217 59 C 6 dx2y2 Ryd( 3d) 0.00025 2.27335 60 C 6 dz2 Ryd( 3d) 0.00045 2.40094 61 H 7 S Val( 1S) 0.40100 0.08404 62 H 7 S Ryd( 2S) 0.02136 0.66170 63 H 7 px Ryd( 2p) 0.00010 2.57248 64 H 7 py Ryd( 2p) 0.00006 2.35942 65 H 7 pz Ryd( 2p) 0.00012 2.85226 66 H 8 S Val( 1S) 0.40101 0.08403 67 H 8 S Ryd( 2S) 0.02137 0.66172 68 H 8 px Ryd( 2p) 0.00010 2.58656 69 H 8 py Ryd( 2p) 0.00006 2.35943 70 H 8 pz Ryd( 2p) 0.00012 2.83819 71 H 9 S Val( 1S) 0.40101 0.08403 72 H 9 S Ryd( 2S) 0.02137 0.66175 73 H 9 px Ryd( 2p) 0.00009 2.43765 74 H 9 py Ryd( 2p) 0.00016 2.95584 75 H 9 pz Ryd( 2p) 0.00003 2.39072 76 C 10 S Cor( 1S) 0.99974 -10.07034 77 C 10 S Val( 2S) 0.55843 -0.25103 78 C 10 S Ryd( 3S) 0.00081 1.35864 79 C 10 S Ryd( 4S) 0.00004 4.27076 80 C 10 px Val( 2p) 0.60783 -0.08791 81 C 10 px Ryd( 3p) 0.00316 0.70546 82 C 10 py Val( 2p) 0.49032 -0.07190 83 C 10 py Ryd( 3p) 0.01100 0.61369 84 C 10 pz Val( 2p) 0.63370 -0.09144 85 C 10 pz Ryd( 3p) 0.00144 0.72564 86 C 10 dxy Ryd( 3d) 0.00057 2.42962 87 C 10 dxz Ryd( 3d) 0.00044 2.55462 88 C 10 dyz Ryd( 3d) 0.00012 2.11216 89 C 10 dx2y2 Ryd( 3d) 0.00037 2.19623 90 C 10 dz2 Ryd( 3d) 0.00045 2.40093 91 H 11 S Val( 1S) 0.40100 0.08404 92 H 11 S Ryd( 2S) 0.02136 0.66169 93 H 11 px Ryd( 2p) 0.00012 2.73677 94 H 11 py Ryd( 2p) 0.00013 2.65665 95 H 11 pz Ryd( 2p) 0.00003 2.39073 96 H 12 S Val( 1S) 0.40101 0.08403 97 H 12 S Ryd( 2S) 0.02137 0.66173 98 H 12 px Ryd( 2p) 0.00008 2.61062 99 H 12 py Ryd( 2p) 0.00008 2.33489 100 H 12 pz Ryd( 2p) 0.00012 2.83867 101 H 13 S Val( 1S) 0.40101 0.08403 102 H 13 S Ryd( 2S) 0.02137 0.66175 103 H 13 px Ryd( 2p) 0.00008 2.59762 104 H 13 py Ryd( 2p) 0.00008 2.33482 105 H 13 pz Ryd( 2p) 0.00012 2.85177 106 C 14 S Cor( 1S) 0.99974 -10.07034 107 C 14 S Val( 2S) 0.55843 -0.25103 108 C 14 S Ryd( 3S) 0.00081 1.35865 109 C 14 S Ryd( 4S) 0.00004 4.27075 110 C 14 px Val( 2p) 0.58145 -0.08432 111 C 14 px Ryd( 3p) 0.00492 0.68484 112 C 14 py Val( 2p) 0.63117 -0.09109 113 C 14 py Ryd( 3p) 0.00160 0.72367 114 C 14 pz Val( 2p) 0.51924 -0.07584 115 C 14 pz Ryd( 3p) 0.00907 0.63627 116 C 14 dxy Ryd( 3d) 0.00042 2.51096 117 C 14 dxz Ryd( 3d) 0.00068 2.41883 118 C 14 dyz Ryd( 3d) 0.00012 2.10555 119 C 14 dx2y2 Ryd( 3d) 0.00025 2.26051 120 C 14 dz2 Ryd( 3d) 0.00048 2.39771 121 H 15 S Val( 1S) 0.40100 0.08404 122 H 15 S Ryd( 2S) 0.02136 0.66170 123 H 15 px Ryd( 2p) 0.00007 2.47823 124 H 15 py Ryd( 2p) 0.00015 2.97158 125 H 15 pz Ryd( 2p) 0.00007 2.33435 126 H 16 S Val( 1S) 0.40100 0.08404 127 H 16 S Ryd( 2S) 0.02137 0.66172 128 H 16 px Ryd( 2p) 0.00010 2.57546 129 H 16 py Ryd( 2p) 0.00004 2.39903 130 H 16 pz Ryd( 2p) 0.00015 2.80969 131 H 17 S Val( 1S) 0.40101 0.08403 132 H 17 S Ryd( 2S) 0.02137 0.66175 133 H 17 px Ryd( 2p) 0.00012 2.75240 134 H 17 py Ryd( 2p) 0.00010 2.69723 135 H 17 pz Ryd( 2p) 0.00007 2.33458 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.19445 0.99976 2.68840 0.00629 3.69445 C 2 -0.30843 0.99974 2.29028 0.01841 3.30843 H 3 0.07735 0.00000 0.40101 0.02165 0.42265 H 4 0.07735 0.00000 0.40101 0.02165 0.42265 H 5 0.07735 0.00000 0.40100 0.02165 0.42265 C 6 -0.30842 0.99974 2.29028 0.01841 3.30842 H 7 0.07736 0.00000 0.40100 0.02164 0.42264 H 8 0.07735 0.00000 0.40101 0.02165 0.42265 H 9 0.07734 0.00000 0.40101 0.02165 0.42266 C 10 -0.30843 0.99974 2.29028 0.01841 3.30843 H 11 0.07736 0.00000 0.40100 0.02164 0.42264 H 12 0.07735 0.00000 0.40101 0.02165 0.42265 H 13 0.07734 0.00000 0.40101 0.02165 0.42266 C 14 -0.30843 0.99974 2.29028 0.01841 3.30843 H 15 0.07736 0.00000 0.40100 0.02164 0.42264 H 16 0.07735 0.00000 0.40100 0.02165 0.42265 H 17 0.07734 0.00000 0.40101 0.02165 0.42266 ======================================================================= * Total * -0.50000 4.99873 16.66159 0.33968 22.00000 Natural Population -------------------------------------------------------- Core 4.99873 ( 99.9746% of 5) Valence 16.66159 ( 98.0094% of 17) Natural Minimal Basis 21.66032 ( 98.4560% of 22) Natural Rydberg Basis 0.33968 ( 1.5440% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.67)2p( 2.01) C 2 [core]2S( 0.56)2p( 1.73)3p( 0.02) H 3 1S( 0.40)2S( 0.02) H 4 1S( 0.40)2S( 0.02) H 5 1S( 0.40)2S( 0.02) C 6 [core]2S( 0.56)2p( 1.73)3p( 0.02) H 7 1S( 0.40)2S( 0.02) H 8 1S( 0.40)2S( 0.02) H 9 1S( 0.40)2S( 0.02) C 10 [core]2S( 0.56)2p( 1.73)3p( 0.02) H 11 1S( 0.40)2S( 0.02) H 12 1S( 0.40)2S( 0.02) H 13 1S( 0.40)2S( 0.02) C 14 [core]2S( 0.56)2p( 1.73)3p( 0.02) H 15 1S( 0.40)2S( 0.02) H 16 1S( 0.40)2S( 0.02) H 17 1S( 0.40)2S( 0.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.95789 1.04211 5 17 0 0 1 0 0.01 2(2) 0.90 20.95789 1.04211 5 17 0 0 1 0 0.01 3(1) 0.80 20.95789 1.04211 5 17 0 0 1 0 0.01 4(2) 0.80 20.95789 1.04211 5 17 0 0 1 0 0.01 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000073) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000073) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000073) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. 5(1) 0.70 19.55757 2.44243 5 15 0 2 4 4 0.22 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000073) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000073) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000073) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. 6(2) 0.70 20.95789 1.04211 5 17 0 0 1 0 0.01 7(3) 0.70 20.95789 1.04211 5 17 0 0 1 0 0.01 8(1) 0.60 15.81229 6.18771 5 0 0 17 1 15 0.22 9(2) 0.60 15.81229 6.18771 5 0 0 17 1 15 0.22 10(1) 0.50 15.81229 6.18771 5 0 0 17 1 15 0.22 11(2) 0.50 15.81229 6.18771 5 0 0 17 1 15 0.22 12(1) 0.90 20.95789 1.04211 5 17 0 0 1 0 0.01 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 5 has been relabelled BD* NBO 117 has been relabelled RY -------------------------------------------------------- Core 4.99873 ( 99.975% of 5) Valence Lewis 15.93579 ( 93.740% of 17) ================== ============================ Total Lewis 20.93451 ( 95.157% of 22) ----------------------------------------------------- Valence non-Lewis 0.73359 ( 3.334% of 22) Rydberg non-Lewis 0.33190 ( 1.509% of 22) ================== ============================ Total non-Lewis 1.06549 ( 4.843% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99123) BD ( 1) N 1 - C 2 ( 66.25%) 0.8139* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0055 0.0000 -0.4959 -0.0003 -0.1060 -0.0001 -0.7018 -0.0004 0.0020 0.0132 0.0028 0.0044 0.0080 ( 33.75%) 0.5810* C 2 s( 22.83%)p 3.37( 77.02%)d 0.01( 0.15%) 0.0003 0.4772 -0.0231 0.0049 0.5017 0.0295 0.1073 0.0063 0.7101 0.0418 0.0048 0.0316 0.0068 0.0107 0.0191 2. (0.99123) BD ( 1) N 1 - C 6 ( 66.25%) 0.8139* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0055 0.0000 0.6385 0.0003 -0.5848 -0.0003 -0.0067 0.0000 -0.0142 -0.0002 0.0001 0.0012 -0.0082 ( 33.75%) 0.5810* C 6 s( 22.83%)p 3.37( 77.02%)d 0.01( 0.15%) 0.0003 0.4772 -0.0231 0.0049 -0.6460 -0.0380 0.5917 0.0348 0.0068 0.0004 -0.0339 -0.0004 0.0004 0.0030 -0.0197 3. (0.99123) BD ( 1) N 1 - C 10 ( 66.25%) 0.8139* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0055 0.0000 0.3385 0.0002 0.7969 0.0004 -0.0035 0.0000 0.0102 0.0000 -0.0001 -0.0099 -0.0082 ( 33.75%) 0.5810* C 10 s( 22.83%)p 3.37( 77.02%)d 0.01( 0.15%) 0.0003 0.4772 -0.0231 0.0049 -0.3425 -0.0202 -0.8063 -0.0475 0.0036 0.0002 0.0245 -0.0001 -0.0003 -0.0237 -0.0197 4. (0.99123) BD ( 1) N 1 - C 14 ( 66.25%) 0.8139* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0055 0.0000 -0.4811 -0.0003 -0.1061 -0.0001 0.7120 0.0004 0.0019 -0.0130 -0.0029 0.0042 0.0084 ( 33.75%) 0.5810* C 14 s( 22.83%)p 3.37( 77.02%)d 0.01( 0.15%) 0.0003 0.4772 -0.0231 0.0049 0.4868 0.0287 0.1073 0.0063 -0.7204 -0.0424 0.0046 -0.0311 -0.0069 0.0100 0.0202 5. (0.04602) BD*( 1) N 1 - C 14 ( 33.75%) 0.5810* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0055 0.0000 0.4811 0.0003 0.1061 0.0001 -0.7120 -0.0004 -0.0019 0.0130 0.0029 -0.0042 -0.0084 ( 66.25%) -0.8139* C 14 s( 22.83%)p 3.37( 77.02%)d 0.01( 0.15%) -0.0003 -0.4772 0.0231 -0.0049 -0.4868 -0.0287 -0.1073 -0.0063 0.7204 0.0424 -0.0046 0.0311 0.0069 -0.0100 -0.0202 6. (0.99569) BD ( 1) C 2 - H 3 ( 62.72%) 0.7919* C 2 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 0.6314 0.0052 -0.5854 0.0086 -0.0186 0.0168 0.0186 0.0021 -0.0029 0.0001 0.0102 ( 37.28%) 0.6106* H 3 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 -0.0163 0.0130 -0.0022 7. (0.99569) BD ( 1) C 2 - H 4 ( 62.72%) 0.7919* C 2 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 -0.4886 0.0168 -0.1092 0.0036 0.7008 0.0094 -0.0035 0.0177 0.0039 -0.0075 -0.0082 ( 37.28%) 0.6106* H 4 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 0.0093 0.0021 -0.0186 8. (0.99569) BD ( 1) C 2 - H 5 ( 62.72%) 0.7919* C 2 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 0.3294 0.0083 0.7957 -0.0057 -0.0138 0.0168 -0.0120 0.0006 0.0033 0.0143 0.0103 ( 37.28%) 0.6106* H 5 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 -0.0094 -0.0186 -0.0023 9. (0.99569) BD ( 1) C 6 - H 7 ( 62.72%) 0.7919* C 6 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 0.4707 0.0103 0.1151 -0.0151 -0.7120 0.0072 0.0031 -0.0157 -0.0065 0.0038 0.0123 ( 37.28%) 0.6106* H 7 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 -0.0131 -0.0004 0.0163 10. (0.99569) BD ( 1) C 6 - H 8 ( 62.72%) 0.7919* C 6 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 0.4859 0.0101 0.1155 -0.0151 0.7017 -0.0074 0.0033 0.0161 0.0065 0.0041 0.0117 ( 37.28%) 0.6106* H 8 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 -0.0135 -0.0004 -0.0160 11. (0.99569) BD ( 1) C 6 - H 9 ( 62.72%) 0.7919* C 6 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 0.3486 -0.0188 0.7875 0.0057 -0.0040 0.0002 -0.0155 0.0001 0.0002 0.0099 0.0113 ( 37.28%) 0.6106* H 9 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 -0.0056 -0.0202 0.0001 12. (0.99569) BD ( 1) C 10 - H 11 ( 62.72%) 0.7919* C 10 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 -0.6437 0.0147 0.5721 0.0130 0.0065 -0.0002 -0.0176 -0.0003 0.0002 0.0052 -0.0113 ( 37.28%) 0.6106* H 11 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 0.0134 -0.0160 -0.0001 13. (0.99569) BD ( 1) C 10 - H 12 ( 62.72%) 0.7919* C 10 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 0.4903 0.0029 0.0935 0.0179 0.7019 -0.0074 0.0009 0.0173 0.0007 0.0052 0.0117 ( 37.28%) 0.6106* H 12 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 -0.0125 -0.0051 -0.0160 14. (0.99569) BD ( 1) C 10 - H 13 ( 62.72%) 0.7919* C 10 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 0.4759 0.0031 0.0933 0.0179 -0.7117 0.0073 0.0009 -0.0170 -0.0007 0.0048 0.0123 ( 37.28%) 0.6106* H 13 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 -0.0121 -0.0051 0.0163 15. (0.99569) BD ( 1) C 14 - H 15 ( 62.72%) 0.7919* C 14 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 0.3310 0.0080 0.7951 -0.0057 0.0078 -0.0170 -0.0122 -0.0006 -0.0031 0.0142 0.0103 ( 37.28%) 0.6106* H 15 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 -0.0094 -0.0185 0.0025 16. (0.99569) BD ( 1) C 14 - H 16 ( 62.72%) 0.7919* C 14 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 0.5035 -0.0166 0.1075 -0.0036 0.6905 0.0097 0.0036 0.0178 0.0038 0.0079 0.0076 ( 37.28%) 0.6106* H 16 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 -0.0097 -0.0021 -0.0184 17. (0.99569) BD ( 1) C 14 - H 17 ( 62.72%) 0.7919* C 14 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 0.6306 0.0049 -0.5865 0.0086 0.0045 -0.0169 0.0187 -0.0017 0.0024 0.0002 0.0103 ( 37.28%) 0.6106* H 17 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 -0.0162 0.0130 0.0026 18. (0.99976) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99974) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99974) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99974) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99974) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00366) RY*( 1) N 1 s(100.00%) 0.0000 0.0110 0.9998 -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00037) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0001 0.0000 -0.0005 0.0101 -0.2119 0.9772 -0.0023 0.0036 25. (0.00037) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0008 0.0000 -0.0001 0.3587 -0.0173 -0.0037 0.7882 -0.4998 26. (0.00031) RY*( 4) N 1 s( 0.00%)p 1.00( 11.55%)d 7.66( 88.45%) 0.0000 0.0000 0.0000 0.0000 0.0039 0.0760 -0.0172 -0.3307 -0.0001 -0.0023 0.8573 0.0028 -0.0092 -0.3866 0.0060 27. (0.00031) RY*( 5) N 1 s( 0.00%)p 1.00( 11.56%)d 7.65( 88.44%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0066 0.0000 -0.0009 0.0176 0.3395 0.0048 0.9189 0.1994 0.0124 -0.0102 28. (0.00031) RY*( 6) N 1 s( 0.00%)p 1.00( 11.55%)d 7.65( 88.45%) 0.0000 0.0000 0.0000 0.0000 0.0172 0.3307 0.0039 0.0762 -0.0003 -0.0062 0.1886 0.0030 -0.0035 0.4307 0.8145 29. (0.00019) RY*( 7) N 1 s( 0.00%)p 1.00( 88.48%)d 0.13( 11.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0000 -0.0003 -0.0069 0.9406 0.0012 -0.3317 -0.0715 -0.0027 0.0084 30. (0.00019) RY*( 8) N 1 s( 0.00%)p 1.00( 88.48%)d 0.13( 11.52%) 0.0000 0.0000 0.0000 0.0000 -0.0069 0.9406 0.0001 -0.0092 0.0000 -0.0023 -0.1385 -0.0068 0.0002 -0.1188 -0.2861 31. (0.00019) RY*( 9) N 1 s( 0.00%)p 1.00( 88.49%)d 0.13( 11.51%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0092 -0.0069 0.9406 0.0000 0.0003 0.2851 0.0014 -0.0029 -0.1713 -0.0671 32. (0.00002) RY*(10) N 1 s(100.00%) 33. (0.01519) RY*( 1) C 2 s( 0.08%)p99.99( 96.96%)d36.61( 2.96%) 0.0000 -0.0012 0.0045 0.0280 0.0379 -0.5627 0.0081 -0.1203 0.0536 -0.7963 -0.0209 -0.1383 -0.0296 -0.0466 -0.0835 34. (0.00157) RY*( 2) C 2 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0695 0.0150 0.9336 -0.0015 -0.0919 0.2422 -0.0198 0.2109 -0.0946 -0.0496 35. (0.00157) RY*( 3) C 2 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 0.0123 0.7680 0.0001 0.0037 -0.0087 -0.5432 -0.0079 0.1469 -0.0043 0.0921 -0.2912 36. (0.00067) RY*( 4) C 2 s( 94.38%)p 0.00( 0.13%)d 0.06( 5.48%) 0.0000 0.0056 0.9695 0.0629 0.0078 -0.0194 0.0017 -0.0041 0.0111 -0.0274 0.0284 0.1883 0.0403 0.0635 0.1137 37. (0.00001) RY*( 5) C 2 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.01%) 38. (0.00001) RY*( 6) C 2 s( 0.06%)p96.16( 5.75%)d99.99( 94.19%) 39. (0.00001) RY*( 7) C 2 s( 3.85%)p 1.04( 3.99%)d23.92( 92.16%) 40. (0.00001) RY*( 8) C 2 s( 0.15%)p33.41( 4.88%)d99.99( 94.97%) 41. (0.00001) RY*( 9) C 2 s( 0.42%)p 4.18( 1.74%)d99.99( 97.84%) 42. (0.00001) RY*(10) C 2 s( 1.12%)p 8.75( 9.77%)d79.77( 89.11%) 43. (0.02265) RY*( 1) H 3 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 0.0033 -0.0352 -0.0407 44. (0.00003) RY*( 2) H 3 s( 0.08%)p99.99( 99.92%) 45. (0.00003) RY*( 3) H 3 s( 0.21%)p99.99( 99.79%) 46. (0.00000) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 47. (0.02265) RY*( 1) H 4 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 -0.0525 -0.0114 -0.0049 48. (0.00002) RY*( 2) H 4 s( 0.28%)p99.99( 99.72%) 49. (0.00003) RY*( 3) H 4 s( 0.01%)p99.99( 99.99%) 50. (0.00000) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 51. (0.02265) RY*( 1) H 5 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 -0.0117 0.0336 -0.0405 52. (0.00003) RY*( 2) H 5 s( 0.08%)p99.99( 99.92%) 53. (0.00003) RY*( 3) H 5 s( 0.21%)p99.99( 99.79%) 54. (0.00000) RY*( 4) H 5 s( 0.05%)p99.99( 99.95%) 55. (0.01519) RY*( 1) C 6 s( 0.08%)p99.99( 96.96%)d36.62( 2.96%) 0.0000 -0.0012 0.0045 0.0280 -0.0488 0.7244 0.0447 -0.6637 0.0005 -0.0075 0.1484 0.0017 -0.0015 -0.0130 0.0860 56. (0.00157) RY*( 2) C 6 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 0.0102 0.6355 0.0111 0.6936 0.0000 -0.0001 0.0156 0.0000 0.0009 -0.3298 -0.0768 57. (0.00157) RY*( 3) C 6 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0054 -0.0001 -0.0047 0.0151 0.9406 0.0015 -0.3011 0.1555 -0.0009 0.0060 58. (0.00067) RY*( 4) C 6 s( 94.38%)p 0.00( 0.13%)d 0.06( 5.48%) 0.0000 0.0056 0.9695 0.0629 -0.0101 0.0249 0.0092 -0.0229 0.0001 -0.0002 -0.2020 -0.0023 0.0021 0.0176 -0.1171 59. (0.00001) RY*( 5) C 6 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.01%) 60. (0.00001) RY*( 6) C 6 s( 4.25%)p 0.55( 2.34%)d21.96( 93.41%) 61. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 9.34%)d 9.70( 90.66%) 62. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 2.20%)d44.40( 97.80%) 63. (0.00001) RY*( 9) C 6 s( 0.03%)p99.99( 10.98%)d99.99( 89.00%) 64. (0.00001) RY*(10) C 6 s( 1.31%)p 0.97( 1.27%)d74.27( 97.41%) 65. (0.02264) RY*( 1) H 7 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 0.0128 -0.0389 0.0351 66. (0.00003) RY*( 2) H 7 s( 0.08%)p99.99( 99.92%) 67. (0.00003) RY*( 3) H 7 s( 0.20%)p99.99( 99.80%) 68. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 69. (0.02265) RY*( 1) H 8 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 0.0120 -0.0390 -0.0353 70. (0.00003) RY*( 2) H 8 s( 0.09%)p99.99( 99.91%) 71. (0.00003) RY*( 3) H 8 s( 0.20%)p99.99( 99.80%) 72. (0.00000) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 73. (0.02265) RY*( 1) H 9 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 0.0536 0.0061 -0.0006 74. (0.00003) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00002) RY*( 3) H 9 s( 0.29%)p99.99( 99.71%) 76. (0.00000) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 77. (0.01519) RY*( 1) C 10 s( 0.08%)p99.99( 96.96%)d36.62( 2.96%) 0.0000 -0.0012 0.0045 0.0280 -0.0259 0.3842 -0.0609 0.9042 0.0003 -0.0041 -0.1072 0.0005 0.0011 0.1034 0.0860 78. (0.00157) RY*( 2) C 10 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 0.0139 0.8657 -0.0059 -0.3679 0.0000 -0.0002 -0.2591 -0.0013 0.0002 -0.2047 -0.0769 79. (0.00157) RY*( 3) C 10 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0001 0.0035 0.0151 0.9407 -0.0003 -0.2096 -0.2664 -0.0002 0.0045 80. (0.00067) RY*( 4) C 10 s( 94.38%)p 0.00( 0.13%)d 0.06( 5.48%) 0.0000 0.0056 0.9695 0.0629 -0.0053 0.0133 -0.0126 0.0311 0.0001 -0.0002 0.1460 -0.0007 -0.0016 -0.1407 -0.1171 81. (0.00001) RY*( 5) C 10 s( 99.89%)p 0.00( 0.09%)d 0.00( 0.01%) 82. (0.00001) RY*( 6) C 10 s( 2.17%)p 3.68( 7.96%)d41.49( 89.87%) 83. (0.00001) RY*( 7) C 10 s( 0.00%)p 1.00( 4.12%)d23.25( 95.88%) 84. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 7.43%)d12.47( 92.57%) 85. (0.00001) RY*( 9) C 10 s( 2.12%)p 2.51( 5.32%)d43.66( 92.56%) 86. (0.00001) RY*(10) C 10 s( 1.31%)p 1.00( 1.30%)d74.46( 97.39%) 87. (0.02264) RY*( 1) H 11 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 0.0513 0.0167 -0.0005 88. (0.00003) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00002) RY*( 3) H 11 s( 0.29%)p99.99( 99.71%) 90. (0.00000) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 91. (0.02265) RY*( 1) H 12 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 -0.0052 0.0406 -0.0352 92. (0.00003) RY*( 2) H 12 s( 0.04%)p99.99( 99.96%) 93. (0.00002) RY*( 3) H 12 s( 0.25%)p99.99( 99.75%) 94. (0.00000) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 95. (0.02265) RY*( 1) H 13 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 -0.0045 0.0406 0.0353 96. (0.00003) RY*( 2) H 13 s( 0.04%)p99.99( 99.96%) 97. (0.00002) RY*( 3) H 13 s( 0.25%)p99.99( 99.75%) 98. (0.00000) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 99. (0.01519) RY*( 1) C 14 s( 0.08%)p99.99( 96.96%)d36.62( 2.96%) 0.0000 -0.0012 0.0045 0.0280 0.0368 -0.5459 0.0081 -0.1202 -0.0544 0.8079 -0.0203 0.1361 0.0300 -0.0437 -0.0885 100. (0.00157) RY*( 2) C 14 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0669 0.0150 0.9336 0.0015 0.0937 0.2378 0.0199 -0.2158 -0.0940 -0.0506 101. (0.00157) RY*( 3) C 14 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0000 0.0000 0.0000 0.0125 0.7792 0.0000 0.0029 0.0085 0.5270 -0.0080 -0.1593 0.0048 0.0889 -0.2856 102. (0.00067) RY*( 4) C 14 s( 94.38%)p 0.00( 0.13%)d 0.06( 5.48%) 0.0000 0.0056 0.9695 0.0629 0.0076 -0.0188 0.0017 -0.0041 -0.0112 0.0278 0.0275 -0.1854 -0.0408 0.0596 0.1204 103. (0.00001) RY*( 5) C 14 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.01%) 104. (0.00001) RY*( 6) C 14 s( 0.06%)p99.25( 5.53%)d99.99( 94.41%) 105. (0.00001) RY*( 7) C 14 s( 3.76%)p 1.14( 4.27%)d24.46( 91.97%) 106. (0.00001) RY*( 8) C 14 s( 0.15%)p34.09( 5.10%)d99.99( 94.75%) 107. (0.00001) RY*( 9) C 14 s( 0.37%)p 4.48( 1.66%)d99.99( 97.97%) 108. (0.00001) RY*(10) C 14 s( 1.26%)p 7.61( 9.57%)d70.88( 89.17%) 109. (0.02264) RY*( 1) H 15 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 -0.0108 0.0336 0.0408 110. (0.00003) RY*( 2) H 15 s( 0.07%)p99.99( 99.93%) 111. (0.00002) RY*( 3) H 15 s( 0.21%)p99.99( 99.79%) 112. (0.00000) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 113. (0.02265) RY*( 1) H 16 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 -0.0524 -0.0114 0.0060 114. (0.00002) RY*( 2) H 16 s( 0.28%)p99.99( 99.72%) 115. (0.00003) RY*( 3) H 16 s( 0.01%)p99.99( 99.99%) 116. (0.00000) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 117. (0.02265) RY ( 1) H 17 s( 99.71%)p 0.00( 0.29%) -0.0336 0.9980 0.0041 -0.0352 0.0407 118. (0.00003) RY*( 2) H 17 s( 0.07%)p99.99( 99.93%) 119. (0.00002) RY*( 3) H 17 s( 0.21%)p99.99( 99.79%) 120. (0.00000) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 121. (0.04602) BD*( 1) N 1 - C 2 ( 33.75%) 0.5810* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0055 0.0000 0.4959 0.0003 0.1060 0.0001 0.7018 0.0004 -0.0020 -0.0132 -0.0028 -0.0044 -0.0080 ( 66.25%) -0.8139* C 2 s( 22.83%)p 3.37( 77.02%)d 0.01( 0.15%) -0.0003 -0.4772 0.0231 -0.0049 -0.5017 -0.0295 -0.1073 -0.0063 -0.7101 -0.0418 -0.0048 -0.0316 -0.0068 -0.0107 -0.0191 122. (0.04602) BD*( 1) N 1 - C 6 ( 33.75%) 0.5810* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0055 0.0000 -0.6385 -0.0003 0.5848 0.0003 0.0067 0.0000 0.0142 0.0002 -0.0001 -0.0012 0.0082 ( 66.25%) -0.8139* C 6 s( 22.83%)p 3.37( 77.02%)d 0.01( 0.15%) -0.0003 -0.4772 0.0231 -0.0049 0.6460 0.0380 -0.5917 -0.0348 -0.0068 -0.0004 0.0339 0.0004 -0.0004 -0.0030 0.0197 123. (0.04602) BD*( 1) N 1 - C 10 ( 33.75%) 0.5810* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0055 0.0000 -0.3385 -0.0002 -0.7969 -0.0004 0.0035 0.0000 -0.0102 0.0000 0.0001 0.0099 0.0082 ( 66.25%) -0.8139* C 10 s( 22.83%)p 3.37( 77.02%)d 0.01( 0.15%) -0.0003 -0.4772 0.0231 -0.0049 0.3425 0.0202 0.8063 0.0475 -0.0036 -0.0002 -0.0245 0.0001 0.0003 0.0237 0.0197 124. (0.04579) BD*( 1) C 2 - H 3 ( 37.28%) 0.6106* C 2 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 -0.6314 -0.0052 0.5854 -0.0086 0.0186 -0.0168 -0.0186 -0.0021 0.0029 -0.0001 -0.0102 ( 62.72%) -0.7919* H 3 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 0.0163 -0.0130 0.0022 125. (0.04579) BD*( 1) C 2 - H 4 ( 37.28%) 0.6106* C 2 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 0.4886 -0.0168 0.1092 -0.0036 -0.7008 -0.0094 0.0035 -0.0177 -0.0039 0.0075 0.0082 ( 62.72%) -0.7919* H 4 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 -0.0093 -0.0021 0.0186 126. (0.04579) BD*( 1) C 2 - H 5 ( 37.28%) 0.6106* C 2 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 -0.3294 -0.0083 -0.7957 0.0057 0.0138 -0.0168 0.0120 -0.0006 -0.0033 -0.0143 -0.0103 ( 62.72%) -0.7919* H 5 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 0.0094 0.0186 0.0023 127. (0.04578) BD*( 1) C 6 - H 7 ( 37.28%) 0.6106* C 6 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 -0.4707 -0.0103 -0.1151 0.0151 0.7120 -0.0072 -0.0031 0.0157 0.0065 -0.0038 -0.0123 ( 62.72%) -0.7919* H 7 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 0.0131 0.0004 -0.0163 128. (0.04579) BD*( 1) C 6 - H 8 ( 37.28%) 0.6106* C 6 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 -0.4859 -0.0101 -0.1155 0.0151 -0.7017 0.0074 -0.0033 -0.0161 -0.0065 -0.0041 -0.0117 ( 62.72%) -0.7919* H 8 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 0.0135 0.0004 0.0160 129. (0.04580) BD*( 1) C 6 - H 9 ( 37.28%) 0.6106* C 6 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 -0.3486 0.0188 -0.7875 -0.0057 0.0040 -0.0002 0.0155 -0.0001 -0.0002 -0.0099 -0.0113 ( 62.72%) -0.7919* H 9 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 0.0056 0.0202 -0.0001 130. (0.04578) BD*( 1) C 10 - H 11 ( 37.28%) 0.6106* C 10 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 0.6437 -0.0147 -0.5721 -0.0130 -0.0065 0.0002 0.0176 0.0003 -0.0002 -0.0052 0.0113 ( 62.72%) -0.7919* H 11 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 -0.0134 0.0160 0.0001 131. (0.04579) BD*( 1) C 10 - H 12 ( 37.28%) 0.6106* C 10 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 -0.4903 -0.0029 -0.0935 -0.0179 -0.7019 0.0074 -0.0009 -0.0173 -0.0007 -0.0052 -0.0117 ( 62.72%) -0.7919* H 12 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 0.0125 0.0051 0.0160 132. (0.04580) BD*( 1) C 10 - H 13 ( 37.28%) 0.6106* C 10 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 -0.4759 -0.0031 -0.0933 -0.0179 0.7117 -0.0073 -0.0009 0.0170 0.0007 -0.0048 -0.0123 ( 62.72%) -0.7919* H 13 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 0.0121 0.0051 -0.0163 133. (0.04578) BD*( 1) C 14 - H 15 ( 37.28%) 0.6106* C 14 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 -0.3310 -0.0080 -0.7951 0.0057 -0.0078 0.0170 0.0122 0.0006 0.0031 -0.0142 -0.0103 ( 62.72%) -0.7919* H 15 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 0.0094 0.0185 -0.0025 134. (0.04579) BD*( 1) C 14 - H 16 ( 37.28%) 0.6106* C 14 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 -0.5073 -0.0024 0.0005 -0.5035 0.0166 -0.1075 0.0036 -0.6905 -0.0097 -0.0036 -0.0178 -0.0038 -0.0079 -0.0076 ( 62.72%) -0.7919* H 16 s( 99.96%)p 0.00( 0.04%) -0.9992 -0.0332 0.0097 0.0021 0.0184 135. (0.04581) BD*( 1) C 14 - H 17 ( 37.28%) 0.6106* C 14 s( 25.74%)p 2.88( 74.21%)d 0.00( 0.05%) 0.0000 0.5073 0.0024 -0.0005 -0.6306 -0.0049 0.5865 -0.0086 -0.0045 0.0169 -0.0187 0.0017 -0.0024 -0.0002 -0.0103 ( 62.72%) -0.7919* H 17 s( 99.96%)p 0.00( 0.04%) 0.9992 0.0332 0.0162 -0.0130 -0.0026 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 5. BD*( 1) N 1 - C 14 0.56 1.03 0.031 1. BD ( 1) N 1 - C 2 / 57. RY*( 3) C 6 0.54 1.64 0.038 1. BD ( 1) N 1 - C 2 / 79. RY*( 3) C 10 0.54 1.64 0.038 1. BD ( 1) N 1 - C 2 /101. RY*( 3) C 14 0.70 1.64 0.043 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 6 0.56 1.03 0.031 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 10 0.56 1.03 0.031 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.62 1.22 0.035 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.62 1.22 0.035 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.62 1.22 0.035 2. BD ( 1) N 1 - C 6 / 5. BD*( 1) N 1 - C 14 0.56 1.03 0.031 2. BD ( 1) N 1 - C 6 / 34. RY*( 2) C 2 0.43 1.64 0.034 2. BD ( 1) N 1 - C 6 / 35. RY*( 3) C 2 0.30 1.64 0.028 2. BD ( 1) N 1 - C 6 / 78. RY*( 2) C 10 0.72 1.64 0.044 2. BD ( 1) N 1 - C 6 /100. RY*( 2) C 14 0.43 1.64 0.034 2. BD ( 1) N 1 - C 6 /101. RY*( 3) C 14 0.30 1.64 0.028 2. BD ( 1) N 1 - C 6 /121. BD*( 1) N 1 - C 2 0.56 1.03 0.031 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 10 0.56 1.03 0.031 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.62 1.22 0.035 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.62 1.22 0.035 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.62 1.22 0.035 3. BD ( 1) N 1 - C 10 / 5. BD*( 1) N 1 - C 14 0.56 1.03 0.031 3. BD ( 1) N 1 - C 10 / 34. RY*( 2) C 2 0.64 1.64 0.041 3. BD ( 1) N 1 - C 10 / 56. RY*( 2) C 6 0.72 1.64 0.044 3. BD ( 1) N 1 - C 10 /100. RY*( 2) C 14 0.64 1.64 0.041 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 2 0.56 1.03 0.031 3. BD ( 1) N 1 - C 10 /122. BD*( 1) N 1 - C 6 0.56 1.03 0.031 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.62 1.22 0.035 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.62 1.22 0.035 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.62 1.22 0.035 4. BD ( 1) N 1 - C 14 / 35. RY*( 3) C 2 0.70 1.64 0.043 4. BD ( 1) N 1 - C 14 / 57. RY*( 3) C 6 0.55 1.64 0.038 4. BD ( 1) N 1 - C 14 / 79. RY*( 3) C 10 0.55 1.64 0.038 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 2 0.56 1.03 0.031 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 6 0.56 1.03 0.031 4. BD ( 1) N 1 - C 14 /123. BD*( 1) N 1 - C 10 0.56 1.03 0.031 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.62 1.22 0.035 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.62 1.22 0.035 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.62 1.22 0.035 6. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 6 1.33 0.82 0.043 7. BD ( 1) C 2 - H 4 / 5. BD*( 1) N 1 - C 14 1.33 0.82 0.043 8. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 10 1.33 0.82 0.043 9. BD ( 1) C 6 - H 7 / 5. BD*( 1) N 1 - C 14 1.33 0.82 0.043 10. BD ( 1) C 6 - H 8 /121. BD*( 1) N 1 - C 2 1.33 0.82 0.043 11. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 10 1.33 0.82 0.043 12. BD ( 1) C 10 - H 11 /122. BD*( 1) N 1 - C 6 1.33 0.82 0.043 13. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 2 1.33 0.82 0.043 14. BD ( 1) C 10 - H 13 / 5. BD*( 1) N 1 - C 14 1.33 0.82 0.043 15. BD ( 1) C 14 - H 15 /123. BD*( 1) N 1 - C 10 1.33 0.82 0.043 16. BD ( 1) C 14 - H 16 /121. BD*( 1) N 1 - C 2 1.33 0.82 0.043 17. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 6 1.33 0.82 0.043 18. CR ( 1) N 1 / 33. RY*( 1) C 2 0.57 14.90 0.118 18. CR ( 1) N 1 / 55. RY*( 1) C 6 0.57 14.90 0.118 18. CR ( 1) N 1 / 77. RY*( 1) C 10 0.57 14.90 0.118 18. CR ( 1) N 1 / 99. RY*( 1) C 14 0.57 14.90 0.118 19. CR ( 1) C 2 / 29. RY*( 7) N 1 0.31 11.12 0.075 19. CR ( 1) C 2 / 43. RY*( 1) H 3 0.31 10.72 0.074 19. CR ( 1) C 2 / 47. RY*( 1) H 4 0.31 10.72 0.074 19. CR ( 1) C 2 / 51. RY*( 1) H 5 0.31 10.72 0.074 20. CR ( 1) C 6 / 30. RY*( 8) N 1 0.26 11.12 0.068 20. CR ( 1) C 6 / 65. RY*( 1) H 7 0.31 10.72 0.074 20. CR ( 1) C 6 / 69. RY*( 1) H 8 0.31 10.72 0.074 20. CR ( 1) C 6 / 73. RY*( 1) H 9 0.31 10.72 0.074 21. CR ( 1) C 10 / 31. RY*( 9) N 1 0.41 11.12 0.085 21. CR ( 1) C 10 / 87. RY*( 1) H 11 0.31 10.72 0.074 21. CR ( 1) C 10 / 91. RY*( 1) H 12 0.31 10.72 0.074 21. CR ( 1) C 10 / 95. RY*( 1) H 13 0.31 10.72 0.074 22. CR ( 1) C 14 / 29. RY*( 7) N 1 0.32 11.12 0.075 22. CR ( 1) C 14 /109. RY*( 1) H 15 0.31 10.72 0.074 22. CR ( 1) C 14 /113. RY*( 1) H 16 0.31 10.72 0.074 22. CR ( 1) C 14 /117. RY ( 1) H 17 0.31 10.72 0.074 117. RY ( 1) H 17 /104. RY*( 6) C 14 0.29 1.74 0.190 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99123 -0.73017 101(v),128(v),131(v),134(v) 5(g),122(g),123(g),57(v) 79(v) 2. BD ( 1) N 1 - C 6 0.99123 -0.73017 78(v),124(v),130(v),135(v) 123(g),121(g),5(g),34(v) 100(v),101(v),35(v) 3. BD ( 1) N 1 - C 10 0.99123 -0.73017 56(v),100(v),34(v),126(v) 133(v),129(v),5(g),121(g) 122(g) 4. BD ( 1) N 1 - C 14 0.99123 -0.73017 35(v),125(v),127(v),132(v) 122(g),121(g),123(g),79(v) 57(v) 5. BD*( 1) N 1 - C 14 0.04602 0.29676 6. BD ( 1) C 2 - H 3 0.99569 -0.51886 122(v) 7. BD ( 1) C 2 - H 4 0.99569 -0.51886 5(v) 8. BD ( 1) C 2 - H 5 0.99569 -0.51886 123(v) 9. BD ( 1) C 6 - H 7 0.99569 -0.51886 5(v) 10. BD ( 1) C 6 - H 8 0.99569 -0.51886 121(v) 11. BD ( 1) C 6 - H 9 0.99569 -0.51886 123(v) 12. BD ( 1) C 10 - H 11 0.99569 -0.51886 122(v) 13. BD ( 1) C 10 - H 12 0.99569 -0.51886 121(v) 14. BD ( 1) C 10 - H 13 0.99569 -0.51886 5(v) 15. BD ( 1) C 14 - H 15 0.99569 -0.51886 123(v) 16. BD ( 1) C 14 - H 16 0.99569 -0.51886 121(v) 17. BD ( 1) C 14 - H 17 0.99569 -0.51886 122(v) 18. CR ( 1) N 1 0.99976 -14.26251 33(v),55(v),77(v),99(v) 19. CR ( 1) C 2 0.99974 -10.07012 43(v),47(v),51(v),29(v) 20. CR ( 1) C 6 0.99974 -10.07012 65(v),69(v),73(v),30(v) 21. CR ( 1) C 10 0.99974 -10.07012 31(v),87(v),91(v),95(v) 22. CR ( 1) C 14 0.99974 -10.07012 29(v),109(v),113(v),117(v) 23. RY*( 1) N 1 0.00366 1.77466 24. RY*( 2) N 1 0.00037 1.95275 25. RY*( 3) N 1 0.00037 1.95275 26. RY*( 4) N 1 0.00031 2.31882 27. RY*( 5) N 1 0.00031 2.31869 28. RY*( 6) N 1 0.00031 2.31874 29. RY*( 7) N 1 0.00019 1.05401 30. RY*( 8) N 1 0.00019 1.05393 31. RY*( 9) N 1 0.00019 1.05390 32. RY*( 10) N 1 0.00002 4.12085 33. RY*( 1) C 2 0.01519 0.63313 34. RY*( 2) C 2 0.00157 0.91061 35. RY*( 3) C 2 0.00157 0.91061 36. RY*( 4) C 2 0.00067 1.50151 37. RY*( 5) C 2 0.00001 4.19055 38. RY*( 6) C 2 0.00001 2.38776 39. RY*( 7) C 2 0.00001 2.27693 40. RY*( 8) C 2 0.00001 2.05867 41. RY*( 9) C 2 0.00001 2.23489 42. RY*( 10) C 2 0.00001 2.22487 43. RY*( 1) H 3 0.02265 0.65330 44. RY*( 2) H 3 0.00003 2.39603 45. RY*( 3) H 3 0.00003 2.40519 46. RY*( 4) H 3 0.00000 2.96722 47. RY*( 1) H 4 0.02265 0.65330 48. RY*( 2) H 4 0.00002 2.40969 49. RY*( 3) H 4 0.00003 2.39153 50. RY*( 4) H 4 0.00000 2.96721 51. RY*( 1) H 5 0.02265 0.65329 52. RY*( 2) H 5 0.00003 2.39600 53. RY*( 3) H 5 0.00003 2.40522 54. RY*( 4) H 5 0.00000 2.96721 55. RY*( 1) C 6 0.01519 0.63313 56. RY*( 2) C 6 0.00157 0.91058 57. RY*( 3) C 6 0.00157 0.91061 58. RY*( 4) C 6 0.00067 1.50150 59. RY*( 5) C 6 0.00001 4.19059 60. RY*( 6) C 6 0.00001 2.25079 61. RY*( 7) C 6 0.00001 2.36668 62. RY*( 8) C 6 0.00001 2.10988 63. RY*( 9) C 6 0.00001 2.11614 64. RY*( 10) C 6 0.00001 2.33964 65. RY*( 1) H 7 0.02264 0.65327 66. RY*( 2) H 7 0.00003 2.39655 67. RY*( 3) H 7 0.00003 2.40461 68. RY*( 4) H 7 0.00000 2.96725 69. RY*( 1) H 8 0.02265 0.65330 70. RY*( 2) H 8 0.00003 2.39682 71. RY*( 3) H 8 0.00003 2.40439 72. RY*( 4) H 8 0.00000 2.96722 73. RY*( 1) H 9 0.02265 0.65333 74. RY*( 2) H 9 0.00003 2.39072 75. RY*( 3) H 9 0.00002 2.41054 76. RY*( 4) H 9 0.00000 2.96721 77. RY*( 1) C 10 0.01519 0.63313 78. RY*( 2) C 10 0.00157 0.91063 79. RY*( 3) C 10 0.00157 0.91059 80. RY*( 4) C 10 0.00067 1.50151 81. RY*( 5) C 10 0.00001 4.19060 82. RY*( 6) C 10 0.00001 2.25685 83. RY*( 7) C 10 0.00001 2.44258 84. RY*( 8) C 10 0.00001 2.03402 85. RY*( 9) C 10 0.00001 2.10828 86. RY*( 10) C 10 0.00001 2.34136 87. RY*( 1) H 11 0.02264 0.65327 88. RY*( 2) H 11 0.00003 2.39069 89. RY*( 3) H 11 0.00002 2.41047 90. RY*( 4) H 11 0.00000 2.96725 91. RY*( 1) H 12 0.02265 0.65330 92. RY*( 2) H 12 0.00003 2.39312 93. RY*( 3) H 12 0.00002 2.40811 94. RY*( 4) H 12 0.00000 2.96722 95. RY*( 1) H 13 0.02265 0.65332 96. RY*( 2) H 13 0.00003 2.39316 97. RY*( 3) H 13 0.00002 2.40811 98. RY*( 4) H 13 0.00000 2.96719 99. RY*( 1) C 14 0.01519 0.63313 100. RY*( 2) C 14 0.00157 0.91061 101. RY*( 3) C 14 0.00157 0.91060 102. RY*( 4) C 14 0.00067 1.50151 103. RY*( 5) C 14 0.00001 4.19055 104. RY*( 6) C 14 0.00001 2.39154 105. RY*( 7) C 14 0.00001 2.27750 106. RY*( 8) C 14 0.00001 2.05537 107. RY*( 9) C 14 0.00001 2.23766 108. RY*( 10) C 14 0.00001 2.22107 109. RY*( 1) H 15 0.02264 0.65327 110. RY*( 2) H 15 0.00003 2.39571 111. RY*( 3) H 15 0.00002 2.40546 112. RY*( 4) H 15 0.00000 2.96724 113. RY*( 1) H 16 0.02265 0.65330 114. RY*( 2) H 16 0.00002 2.40967 115. RY*( 3) H 16 0.00003 2.39155 116. RY*( 4) H 16 0.00000 2.96722 117. RY ( 1) H 17 0.02265 0.65333 118. RY*( 2) H 17 0.00003 2.39575 119. RY*( 3) H 17 0.00002 2.40551 120. RY*( 4) H 17 0.00000 2.96720 121. BD*( 1) N 1 - C 2 0.04602 0.29676 122. BD*( 1) N 1 - C 6 0.04602 0.29676 123. BD*( 1) N 1 - C 10 0.04602 0.29676 124. BD*( 1) C 2 - H 3 0.04579 0.49269 125. BD*( 1) C 2 - H 4 0.04579 0.49269 126. BD*( 1) C 2 - H 5 0.04579 0.49269 127. BD*( 1) C 6 - H 7 0.04578 0.49270 128. BD*( 1) C 6 - H 8 0.04579 0.49269 129. BD*( 1) C 6 - H 9 0.04580 0.49269 130. BD*( 1) C 10 - H 11 0.04578 0.49269 131. BD*( 1) C 10 - H 12 0.04579 0.49269 132. BD*( 1) C 10 - H 13 0.04580 0.49269 133. BD*( 1) C 14 - H 15 0.04578 0.49269 134. BD*( 1) C 14 - H 16 0.04579 0.49269 135. BD*( 1) C 14 - H 17 0.04581 0.49269 ------------------------------- Total Lewis 20.91186 ( 95.0539%) Valence non-Lewis 0.73359 ( 3.3345%) Rydberg non-Lewis 0.35455 ( 1.6116%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99972 -14.26060 2 N 1 S Val( 2S) 0.60540 -0.59284 3 N 1 S Ryd( 3S) 0.00020 1.77051 4 N 1 S Ryd( 4S) 0.00002 4.13123 5 N 1 px Val( 2p) 0.67270 -0.29673 6 N 1 px Ryd( 3p) 0.00019 0.97608 7 N 1 py Val( 2p) 0.67270 -0.29673 8 N 1 py Ryd( 3p) 0.00019 0.97608 9 N 1 pz Val( 2p) 0.67270 -0.29673 10 N 1 pz Ryd( 3p) 0.00019 0.97608 11 N 1 dxy Ryd( 3d) 0.00049 2.34511 12 N 1 dxz Ryd( 3d) 0.00050 2.38275 13 N 1 dyz Ryd( 3d) 0.00039 1.97411 14 N 1 dx2y2 Ryd( 3d) 0.00043 2.12416 15 N 1 dz2 Ryd( 3d) 0.00048 2.29084 16 C 2 S Cor( 1S) 0.99971 -10.06852 17 C 2 S Val( 2S) 0.53484 -0.24264 18 C 2 S Ryd( 3S) 0.00079 1.36258 19 C 2 S Ryd( 4S) 0.00002 4.27492 20 C 2 px Val( 2p) 0.55714 -0.07698 21 C 2 px Ryd( 3p) 0.00156 0.68626 22 C 2 py Val( 2p) 0.63245 -0.08925 23 C 2 py Ryd( 3p) 0.00147 0.72636 24 C 2 pz Val( 2p) 0.47799 -0.06407 25 C 2 pz Ryd( 3p) 0.00166 0.64411 26 C 2 dxy Ryd( 3d) 0.00040 2.51234 27 C 2 dxz Ryd( 3d) 0.00067 2.42098 28 C 2 dyz Ryd( 3d) 0.00013 2.11053 29 C 2 dx2y2 Ryd( 3d) 0.00026 2.26202 30 C 2 dz2 Ryd( 3d) 0.00045 2.41064 31 H 3 S Val( 1S) 0.37701 0.08843 32 H 3 S Ryd( 2S) 0.00072 0.66731 33 H 3 px Ryd( 2p) 0.00012 2.75404 34 H 3 py Ryd( 2p) 0.00009 2.69910 35 H 3 pz Ryd( 2p) 0.00002 2.33788 36 H 4 S Val( 1S) 0.37701 0.08843 37 H 4 S Ryd( 2S) 0.00072 0.66731 38 H 4 px Ryd( 2p) 0.00006 2.56483 39 H 4 py Ryd( 2p) 0.00003 2.40040 40 H 4 pz Ryd( 2p) 0.00014 2.82579 41 H 5 S Val( 1S) 0.37701 0.08843 42 H 5 S Ryd( 2S) 0.00072 0.66731 43 H 5 px Ryd( 2p) 0.00006 2.47692 44 H 5 py Ryd( 2p) 0.00015 2.97588 45 H 5 pz Ryd( 2p) 0.00002 2.33822 46 C 6 S Cor( 1S) 0.99971 -10.06852 47 C 6 S Val( 2S) 0.53484 -0.24264 48 C 6 S Ryd( 3S) 0.00079 1.36256 49 C 6 S Ryd( 4S) 0.00002 4.27495 50 C 6 px Val( 2p) 0.50524 -0.06851 51 C 6 px Ryd( 3p) 0.00163 0.65862 52 C 6 py Val( 2p) 0.52629 -0.07194 53 C 6 py Ryd( 3p) 0.00160 0.66983 54 C 6 pz Val( 2p) 0.63604 -0.08984 55 C 6 pz Ryd( 3p) 0.00146 0.72828 56 C 6 dxy Ryd( 3d) 0.00068 2.35950 57 C 6 dxz Ryd( 3d) 0.00043 2.55838 58 C 6 dyz Ryd( 3d) 0.00011 2.11523 59 C 6 dx2y2 Ryd( 3d) 0.00023 2.27992 60 C 6 dz2 Ryd( 3d) 0.00045 2.40348 61 H 7 S Val( 1S) 0.37701 0.08844 62 H 7 S Ryd( 2S) 0.00072 0.66728 63 H 7 px Ryd( 2p) 0.00008 2.57360 64 H 7 py Ryd( 2p) 0.00003 2.36180 65 H 7 pz Ryd( 2p) 0.00013 2.85558 66 H 8 S Val( 1S) 0.37701 0.08843 67 H 8 S Ryd( 2S) 0.00072 0.66731 68 H 8 px Ryd( 2p) 0.00008 2.58769 69 H 8 py Ryd( 2p) 0.00003 2.36181 70 H 8 pz Ryd( 2p) 0.00012 2.84151 71 H 9 S Val( 1S) 0.37701 0.08843 72 H 9 S Ryd( 2S) 0.00072 0.66734 73 H 9 px Ryd( 2p) 0.00004 2.44177 74 H 9 py Ryd( 2p) 0.00017 2.95763 75 H 9 pz Ryd( 2p) 0.00003 2.39165 76 C 10 S Cor( 1S) 0.99971 -10.06852 77 C 10 S Val( 2S) 0.53484 -0.24264 78 C 10 S Ryd( 3S) 0.00079 1.36258 79 C 10 S Ryd( 4S) 0.00002 4.27493 80 C 10 px Val( 2p) 0.59927 -0.08384 81 C 10 px Ryd( 3p) 0.00151 0.70871 82 C 10 py Val( 2p) 0.43225 -0.05661 83 C 10 py Ryd( 3p) 0.00172 0.61975 84 C 10 pz Val( 2p) 0.63605 -0.08984 85 C 10 pz Ryd( 3p) 0.00146 0.72827 86 C 10 dxy Ryd( 3d) 0.00054 2.43645 87 C 10 dxz Ryd( 3d) 0.00043 2.55596 88 C 10 dyz Ryd( 3d) 0.00012 2.11770 89 C 10 dx2y2 Ryd( 3d) 0.00037 2.20294 90 C 10 dz2 Ryd( 3d) 0.00045 2.40346 91 H 11 S Val( 1S) 0.37701 0.08844 92 H 11 S Ryd( 2S) 0.00072 0.66728 93 H 11 px Ryd( 2p) 0.00010 2.74145 94 H 11 py Ryd( 2p) 0.00010 2.65788 95 H 11 pz Ryd( 2p) 0.00003 2.39165 96 H 12 S Val( 1S) 0.37701 0.08843 97 H 12 S Ryd( 2S) 0.00072 0.66732 98 H 12 px Ryd( 2p) 0.00008 2.61192 99 H 12 py Ryd( 2p) 0.00003 2.33712 100 H 12 pz Ryd( 2p) 0.00012 2.84198 101 H 13 S Val( 1S) 0.37701 0.08843 102 H 13 S Ryd( 2S) 0.00072 0.66734 103 H 13 px Ryd( 2p) 0.00008 2.59888 104 H 13 py Ryd( 2p) 0.00003 2.33706 105 H 13 pz Ryd( 2p) 0.00013 2.85511 106 C 14 S Cor( 1S) 0.99971 -10.06852 107 C 14 S Val( 2S) 0.53484 -0.24264 108 C 14 S Ryd( 3S) 0.00079 1.36258 109 C 14 S Ryd( 4S) 0.00002 4.27492 110 C 14 px Val( 2p) 0.56177 -0.07773 111 C 14 px Ryd( 3p) 0.00155 0.68872 112 C 14 py Val( 2p) 0.63244 -0.08925 113 C 14 py Ryd( 3p) 0.00147 0.72636 114 C 14 pz Val( 2p) 0.47336 -0.06331 115 C 14 pz Ryd( 3p) 0.00167 0.64164 116 C 14 dxy Ryd( 3d) 0.00040 2.51337 117 C 14 dxz Ryd( 3d) 0.00066 2.42567 118 C 14 dyz Ryd( 3d) 0.00013 2.11011 119 C 14 dx2y2 Ryd( 3d) 0.00025 2.26283 120 C 14 dz2 Ryd( 3d) 0.00046 2.40453 121 H 15 S Val( 1S) 0.37701 0.08844 122 H 15 S Ryd( 2S) 0.00072 0.66728 123 H 15 px Ryd( 2p) 0.00006 2.47926 124 H 15 py Ryd( 2p) 0.00015 2.97501 125 H 15 pz Ryd( 2p) 0.00002 2.33672 126 H 16 S Val( 1S) 0.37701 0.08843 127 H 16 S Ryd( 2S) 0.00072 0.66731 128 H 16 px Ryd( 2p) 0.00006 2.57985 129 H 16 py Ryd( 2p) 0.00003 2.40012 130 H 16 pz Ryd( 2p) 0.00014 2.81104 131 H 17 S Val( 1S) 0.37701 0.08843 132 H 17 S Ryd( 2S) 0.00072 0.66734 133 H 17 px Ryd( 2p) 0.00012 2.75386 134 H 17 py Ryd( 2p) 0.00009 2.70025 135 H 17 pz Ryd( 2p) 0.00002 2.33694 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.12630 0.99972 2.62350 0.00308 3.62630 C 2 -0.20953 0.99971 2.20242 0.00740 3.20953 H 3 0.12204 0.00000 0.37701 0.00096 0.37796 H 4 0.12204 0.00000 0.37701 0.00096 0.37796 H 5 0.12204 0.00000 0.37701 0.00096 0.37796 C 6 -0.20952 0.99971 2.20242 0.00740 3.20952 H 7 0.12203 0.00000 0.37701 0.00096 0.37797 H 8 0.12203 0.00000 0.37701 0.00096 0.37797 H 9 0.12203 0.00000 0.37701 0.00096 0.37797 C 10 -0.20953 0.99971 2.20242 0.00740 3.20953 H 11 0.12203 0.00000 0.37701 0.00096 0.37797 H 12 0.12204 0.00000 0.37701 0.00096 0.37796 H 13 0.12204 0.00000 0.37701 0.00096 0.37796 C 14 -0.20953 0.99971 2.20242 0.00740 3.20953 H 15 0.12203 0.00000 0.37701 0.00096 0.37797 H 16 0.12204 0.00000 0.37701 0.00096 0.37796 H 17 0.12204 0.00000 0.37701 0.00096 0.37796 ======================================================================= * Total * 0.50000 4.99857 15.95726 0.04417 21.00000 Natural Population -------------------------------------------------------- Core 4.99857 ( 99.9715% of 5) Valence 15.95726 ( 99.7329% of 16) Natural Minimal Basis 20.95583 ( 99.7897% of 21) Natural Rydberg Basis 0.04417 ( 0.2103% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.61)2p( 2.02) C 2 [core]2S( 0.53)2p( 1.67) H 3 1S( 0.38) H 4 1S( 0.38) H 5 1S( 0.38) C 6 [core]2S( 0.53)2p( 1.67) H 7 1S( 0.38) H 8 1S( 0.38) H 9 1S( 0.38) C 10 [core]2S( 0.53)2p( 1.67) H 11 1S( 0.38) H 12 1S( 0.38) H 13 1S( 0.38) C 14 [core]2S( 0.53)2p( 1.67) H 15 1S( 0.38) H 16 1S( 0.38) H 17 1S( 0.38) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.90303 0.09697 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99857 ( 99.971% of 5) Valence Lewis 15.90446 ( 99.403% of 16) ================== ============================ Total Lewis 20.90303 ( 99.538% of 21) ----------------------------------------------------- Valence non-Lewis 0.07266 ( 0.346% of 21) Rydberg non-Lewis 0.02432 ( 0.116% of 21) ================== ============================ Total non-Lewis 0.09697 ( 0.462% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99064) BD ( 1) N 1 - C 2 ( 65.90%) 0.8118* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0062 0.0000 0.4959 -0.0002 0.1060 0.0000 0.7018 -0.0003 -0.0020 -0.0133 -0.0028 -0.0045 -0.0080 ( 34.10%) 0.5840* C 2 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) -0.0003 -0.4670 0.0239 -0.0051 -0.5049 -0.0283 -0.1080 -0.0060 -0.7146 -0.0400 -0.0049 -0.0327 -0.0070 -0.0110 -0.0197 2. (0.99064) BD ( 1) N 1 - C 6 ( 65.90%) 0.8118* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0062 0.0000 0.6385 -0.0002 -0.5848 0.0002 -0.0067 0.0000 -0.0142 -0.0002 0.0001 0.0013 -0.0082 ( 34.10%) 0.5840* C 6 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) 0.0003 0.4670 -0.0239 0.0051 -0.6501 -0.0364 0.5955 0.0333 0.0068 0.0004 -0.0351 -0.0004 0.0004 0.0031 -0.0203 3. (0.99064) BD ( 1) N 1 - C 10 ( 65.90%) 0.8118* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0062 0.0000 0.3385 -0.0001 0.7969 -0.0003 -0.0035 0.0000 0.0103 0.0000 -0.0001 -0.0099 -0.0082 ( 34.10%) 0.5840* C 10 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) 0.0003 0.4670 -0.0239 0.0051 -0.3447 -0.0193 -0.8114 -0.0454 0.0036 0.0002 0.0253 -0.0001 -0.0003 -0.0244 -0.0203 4. (0.99064) BD ( 1) N 1 - C 14 ( 65.90%) 0.8118* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0062 0.0000 0.4811 -0.0002 0.1061 0.0000 -0.7120 0.0003 -0.0019 0.0131 0.0029 -0.0042 -0.0085 ( 34.10%) 0.5840* C 14 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) -0.0003 -0.4670 0.0239 -0.0051 -0.4899 -0.0274 -0.1080 -0.0060 0.7250 0.0406 -0.0048 0.0322 0.0071 -0.0103 -0.0209 5. (0.99516) BD ( 1) C 2 - H 3 ( 62.24%) 0.7889* C 2 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 0.6279 0.0067 -0.5862 0.0082 -0.0236 0.0181 0.0187 0.0046 -0.0032 0.0014 0.0111 ( 37.76%) 0.6145* H 3 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 -0.0167 0.0136 -0.0019 6. (0.99516) BD ( 1) C 2 - H 4 ( 62.24%) 0.7889* C 2 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 0.4921 -0.0173 0.1100 -0.0037 -0.6958 -0.0113 0.0035 -0.0196 -0.0044 0.0074 0.0059 ( 37.76%) 0.6145* H 4 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 -0.0100 -0.0022 0.0190 7. (0.99516) BD ( 1) C 2 - H 5 ( 62.24%) 0.7889* C 2 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 0.3259 0.0095 0.7949 -0.0048 -0.0188 0.0180 -0.0111 0.0028 0.0046 0.0151 0.0112 ( 37.76%) 0.6145* H 5 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 -0.0095 -0.0193 -0.0020 8. (0.99516) BD ( 1) C 6 - H 7 ( 62.24%) 0.7889* C 6 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 0.4662 0.0118 0.1192 -0.0160 -0.7120 0.0065 0.0054 -0.0150 -0.0073 0.0030 0.0137 ( 37.76%) 0.6145* H 7 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 -0.0133 -0.0008 0.0170 9. (0.99516) BD ( 1) C 6 - H 8 ( 62.24%) 0.7889* C 6 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 0.4814 0.0117 0.1197 -0.0160 0.7017 -0.0068 0.0056 0.0155 0.0072 0.0034 0.0131 ( 37.76%) 0.6145* H 8 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 -0.0137 -0.0008 -0.0167 10. (0.99516) BD ( 1) C 6 - H 9 ( 62.24%) 0.7889* C 6 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 0.3531 -0.0196 0.7834 0.0075 -0.0040 0.0002 -0.0180 0.0001 0.0002 0.0090 0.0100 ( 37.76%) 0.6145* H 9 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 -0.0062 -0.0207 0.0001 11. (0.99516) BD ( 1) C 10 - H 11 ( 62.24%) 0.7889* C 10 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 -0.6462 0.0147 0.5665 0.0149 0.0065 -0.0002 -0.0186 -0.0003 0.0002 0.0077 -0.0100 ( 37.76%) 0.6145* H 11 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 0.0142 -0.0163 -0.0001 12. (0.99516) BD ( 1) C 10 - H 12 ( 62.24%) 0.7889* C 10 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 0.4879 0.0040 0.0878 0.0194 0.7019 -0.0067 -0.0012 0.0171 -0.0003 0.0064 0.0131 ( 37.76%) 0.6145* H 12 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 -0.0128 -0.0049 -0.0167 13. (0.99516) BD ( 1) C 10 - H 13 ( 62.24%) 0.7889* C 10 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 0.4735 0.0041 0.0877 0.0195 -0.7117 0.0066 -0.0012 -0.0167 0.0003 0.0061 0.0137 ( 37.76%) 0.6145* H 13 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 -0.0125 -0.0049 0.0170 14. (0.99516) BD ( 1) C 14 - H 15 ( 62.24%) 0.7889* C 14 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 0.3276 0.0092 0.7943 -0.0048 0.0129 -0.0182 -0.0113 -0.0027 -0.0044 0.0150 0.0113 ( 37.76%) 0.6145* H 15 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 -0.0095 -0.0193 0.0022 15. (0.99516) BD ( 1) C 14 - H 16 ( 62.24%) 0.7889* C 14 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 0.5069 -0.0170 0.1083 -0.0037 0.6854 0.0116 0.0035 0.0197 0.0042 0.0078 0.0052 ( 37.76%) 0.6145* H 16 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 -0.0104 -0.0022 -0.0188 16. (0.99516) BD ( 1) C 14 - H 17 ( 62.24%) 0.7889* C 14 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 0.6272 0.0063 -0.5873 0.0082 0.0096 -0.0182 0.0187 -0.0042 0.0028 0.0014 0.0113 ( 37.76%) 0.6145* H 17 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 -0.0166 0.0136 0.0023 17. (0.99972) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 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. (0.99971) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99971) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99971) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99971) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00039) RY*( 1) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 -0.0004 0.0101 -0.2119 0.9772 -0.0023 0.0036 23. (0.00039) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0006 0.0000 -0.0001 0.3586 -0.0173 -0.0037 0.7882 -0.4998 24. (0.00031) RY*( 3) N 1 s( 0.00%)p 1.00( 10.73%)d 8.32( 89.27%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.0728 -0.0177 -0.3189 -0.0001 -0.0021 0.8611 0.0027 -0.0093 -0.3887 0.0052 25. (0.00031) RY*( 4) N 1 s( 0.00%)p 1.00( 10.74%)d 8.31( 89.26%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0064 0.0000 -0.0007 0.0181 0.3272 0.0050 0.9231 0.2003 0.0125 -0.0101 26. (0.00031) RY*( 5) N 1 s( 0.00%)p 1.00( 10.74%)d 8.31( 89.26%) 0.0000 0.0000 0.0000 0.0000 0.0177 0.3189 0.0040 0.0729 -0.0003 -0.0060 0.1902 0.0029 -0.0035 0.4323 0.8182 27. (0.00017) RY*( 6) N 1 s( 0.00%)p 1.00( 89.29%)d 0.12( 10.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 -0.0002 -0.0059 0.9449 0.0011 -0.3197 -0.0690 -0.0026 0.0081 28. (0.00017) RY*( 7) N 1 s( 0.00%)p 1.00( 89.30%)d 0.12( 10.70%) 0.0000 0.0000 0.0000 0.0000 -0.0059 0.9449 0.0001 -0.0080 0.0000 -0.0022 -0.1329 -0.0066 0.0003 -0.1148 -0.2759 29. (0.00017) RY*( 8) N 1 s( 0.00%)p 1.00( 89.30%)d 0.12( 10.70%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0079 -0.0059 0.9449 0.0000 0.0002 0.2750 0.0013 -0.0028 -0.1650 -0.0640 30. (0.00014) RY*( 9) N 1 s(100.00%) 0.0000 0.0116 0.9274 0.3738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00160) RY*( 1) C 2 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 0.0000 0.0000 0.0000 0.0000 0.0112 0.7697 0.0000 0.0022 -0.0079 -0.5442 -0.0089 0.1450 -0.0042 0.0895 -0.2864 33. (0.00160) RY*( 2) C 2 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0684 0.0136 0.9356 -0.0014 -0.0930 0.2389 -0.0189 0.2063 -0.0935 -0.0493 34. (0.00089) RY*( 3) C 2 s( 65.16%)p 0.51( 33.52%)d 0.02( 1.32%) 0.0000 0.0010 0.8063 0.0396 0.0275 -0.3304 0.0059 -0.0707 0.0390 -0.4677 0.0139 0.0922 0.0197 0.0311 0.0557 35. (0.00016) RY*( 4) C 2 s( 33.53%)p 1.82( 60.97%)d 0.16( 5.50%) 0.0000 0.0078 0.5141 0.2664 -0.0265 0.4464 -0.0057 0.0955 -0.0375 0.6318 0.0285 0.1886 0.0403 0.0636 0.1139 36. (0.00000) RY*( 5) C 2 s( 95.83%)p 0.04( 3.73%)d 0.00( 0.44%) 37. (0.00001) RY*( 6) C 2 s( 0.07%)p82.20( 6.12%)d99.99( 93.80%) 38. (0.00001) RY*( 7) C 2 s( 2.95%)p 1.53( 4.50%)d31.35( 92.54%) 39. (0.00001) RY*( 8) C 2 s( 0.13%)p30.76( 4.09%)d99.99( 95.78%) 40. (0.00001) RY*( 9) C 2 s( 0.34%)p 5.12( 1.76%)d99.99( 97.89%) 41. (0.00001) RY*(10) C 2 s( 1.92%)p 4.12( 7.91%)d46.96( 90.17%) 42. (0.00034) RY*( 1) H 3 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 -0.0359 0.0463 0.0176 43. (0.00003) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 44. (0.00002) RY*( 3) H 3 s( 0.10%)p99.99( 99.90%) 45. (0.00000) RY*( 4) H 3 s( 0.28%)p99.99( 99.72%) 46. (0.00034) RY*( 1) H 4 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 0.0480 0.0107 -0.0364 47. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00002) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 49. (0.00000) RY*( 4) H 4 s( 0.28%)p99.99( 99.72%) 50. (0.00034) RY*( 1) H 5 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 -0.0133 -0.0572 0.0172 51. (0.00003) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 52. (0.00002) RY*( 3) H 5 s( 0.10%)p99.99( 99.90%) 53. (0.00000) RY*( 4) H 5 s( 0.28%)p99.99( 99.72%) 54. (0.00160) RY*( 1) C 6 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 0.0000 0.0000 0.0000 0.0000 0.0093 0.6367 0.0101 0.6951 0.0000 -0.0001 0.0161 0.0000 0.0008 -0.3240 -0.0768 55. (0.00160) RY*( 2) C 6 s( 0.00%)p 1.00( 88.89%)d 0.13( 11.11%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0054 -0.0001 -0.0048 0.0138 0.9427 0.0015 -0.2969 0.1516 -0.0009 0.0059 56. (0.00089) RY*( 3) C 6 s( 65.16%)p 0.51( 33.52%)d 0.02( 1.32%) 0.0000 0.0010 0.8062 0.0396 -0.0355 0.4255 0.0325 -0.3897 0.0004 -0.0044 -0.0990 -0.0011 0.0010 0.0086 -0.0574 57. (0.00016) RY*( 4) C 6 s( 33.53%)p 1.82( 60.96%)d 0.16( 5.50%) 0.0000 0.0078 0.5141 0.2664 0.0341 -0.5747 -0.0312 0.5265 -0.0004 0.0060 -0.2024 -0.0023 0.0021 0.0177 -0.1172 58. (0.00000) RY*( 5) C 6 s( 95.95%)p 0.04( 4.05%)d 0.00( 0.01%) 59. (0.00001) RY*( 6) C 6 s( 4.01%)p 0.33( 1.33%)d23.59( 94.66%) 60. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 9.07%)d10.03( 90.93%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 2.10%)d46.58( 97.90%) 62. (0.00001) RY*( 9) C 6 s( 0.03%)p99.99( 10.58%)d99.99( 89.39%) 63. (0.00001) RY*(10) C 6 s( 1.26%)p 0.78( 0.99%)d77.40( 97.75%) 64. (0.00034) RY*( 1) H 7 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 0.0206 0.0221 -0.0532 65. (0.00003) RY*( 2) H 7 s( 0.06%)p99.99( 99.94%) 66. (0.00003) RY*( 3) H 7 s( 0.08%)p99.99( 99.92%) 67. (0.00000) RY*( 4) H 7 s( 0.28%)p99.99( 99.72%) 68. (0.00034) RY*( 1) H 8 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 0.0217 0.0221 0.0528 69. (0.00003) RY*( 2) H 8 s( 0.08%)p99.99( 99.92%) 70. (0.00003) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 71. (0.00000) RY*( 4) H 8 s( 0.28%)p99.99( 99.72%) 72. (0.00034) RY*( 1) H 9 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 -0.0408 -0.0456 0.0004 73. (0.00003) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00002) RY*( 3) H 9 s( 0.14%)p99.99( 99.86%) 75. (0.00000) RY*( 4) H 9 s( 0.28%)p99.99( 99.72%) 76. (0.00160) RY*( 1) C 10 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 0.0000 0.0000 0.0000 0.0000 0.0127 0.8676 -0.0054 -0.3686 0.0000 -0.0002 -0.2550 -0.0013 0.0002 -0.2005 -0.0769 77. (0.00160) RY*( 2) C 10 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0001 0.0034 0.0138 0.9427 -0.0003 -0.2073 -0.2611 -0.0002 0.0045 78. (0.00089) RY*( 3) C 10 s( 65.16%)p 0.51( 33.52%)d 0.02( 1.32%) 0.0000 0.0010 0.8063 0.0396 -0.0188 0.2256 -0.0442 0.5311 0.0002 -0.0024 0.0716 -0.0003 -0.0008 -0.0689 -0.0573 79. (0.00016) RY*( 4) C 10 s( 33.53%)p 1.82( 60.97%)d 0.16( 5.50%) 0.0000 0.0078 0.5141 0.2664 0.0181 -0.3048 0.0426 -0.7174 -0.0002 0.0032 0.1462 -0.0006 -0.0016 -0.1410 -0.1173 80. (0.00000) RY*( 5) C 10 s( 95.94%)p 0.04( 4.06%)d 0.00( 0.00%) 81. (0.00001) RY*( 6) C 10 s( 2.01%)p 3.65( 7.33%)d45.16( 90.66%) 82. (0.00001) RY*( 7) C 10 s( 0.00%)p 1.00( 4.67%)d20.41( 95.33%) 83. (0.00001) RY*( 8) C 10 s( 0.00%)p 1.00( 6.50%)d14.38( 93.50%) 84. (0.00001) RY*( 9) C 10 s( 2.04%)p 2.23( 4.56%)d45.78( 93.40%) 85. (0.00001) RY*(10) C 10 s( 1.27%)p 0.78( 0.99%)d77.19( 97.74%) 86. (0.00034) RY*( 1) H 11 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 -0.0560 0.0246 0.0006 87. (0.00003) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00001) RY*( 3) H 11 s( 0.09%)p99.99( 99.91%) 89. (0.00002) RY*( 4) H 11 s( 0.33%)p99.99( 99.67%) 90. (0.00034) RY*( 1) H 12 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 0.0290 -0.0113 0.0527 91. (0.00003) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 92. (0.00002) RY*( 3) H 12 s( 0.12%)p99.99( 99.88%) 93. (0.00000) RY*( 4) H 12 s( 0.28%)p99.99( 99.72%) 94. (0.00034) RY*( 1) H 13 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 0.0279 -0.0114 -0.0533 95. (0.00003) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) 96. (0.00002) RY*( 3) H 13 s( 0.12%)p99.99( 99.88%) 97. (0.00000) RY*( 4) H 13 s( 0.28%)p99.99( 99.72%) 98. (0.00160) RY*( 1) C 14 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 0.0000 0.0000 0.0000 0.0000 0.0114 0.7809 0.0000 0.0022 0.0077 0.5280 -0.0088 -0.1571 0.0045 0.0863 -0.2809 99. (0.00160) RY*( 2) C 14 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 0.0000 0.0000 0.0001 0.0000 -0.0010 -0.0665 0.0136 0.9356 0.0014 0.0944 0.2346 0.0191 -0.2112 -0.0930 -0.0500 100. (0.00089) RY*( 3) C 14 s( 65.16%)p 0.51( 33.52%)d 0.02( 1.32%) 0.0000 0.0010 0.8063 0.0396 0.0267 -0.3206 0.0059 -0.0707 -0.0395 0.4745 0.0134 -0.0908 -0.0199 0.0292 0.0590 101. (0.00016) RY*( 4) C 14 s( 33.53%)p 1.82( 60.97%)d 0.16( 5.50%) 0.0000 0.0078 0.5141 0.2664 -0.0257 0.4331 -0.0057 0.0955 0.0380 -0.6410 0.0277 -0.1857 -0.0408 0.0597 0.1207 102. (0.00000) RY*( 5) C 14 s( 95.83%)p 0.04( 3.72%)d 0.00( 0.45%) 103. (0.00001) RY*( 6) C 14 s( 0.07%)p84.44( 5.92%)d99.99( 94.01%) 104. (0.00001) RY*( 7) C 14 s( 2.85%)p 1.70( 4.83%)d32.42( 92.32%) 105. (0.00001) RY*( 8) C 14 s( 0.14%)p31.58( 4.30%)d99.99( 95.56%) 106. (0.00001) RY*( 9) C 14 s( 0.30%)p 5.50( 1.67%)d99.99( 98.03%) 107. (0.00001) RY*(10) C 14 s( 2.07%)p 3.71( 7.67%)d43.65( 90.26%) 108. (0.00034) RY*( 1) H 15 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 -0.0137 -0.0572 -0.0169 109. (0.00003) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) 110. (0.00002) RY*( 3) H 15 s( 0.10%)p99.99( 99.90%) 111. (0.00000) RY*( 4) H 15 s( 0.28%)p99.99( 99.72%) 112. (0.00034) RY*( 1) H 16 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 0.0488 0.0105 0.0354 113. (0.00003) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00002) RY*( 3) H 16 s( 0.14%)p99.99( 99.86%) 115. (0.00000) RY*( 4) H 16 s( 0.28%)p99.99( 99.72%) 116. (0.00034) RY*( 1) H 17 s( 99.63%)p 0.00( 0.37%) -0.0315 0.9976 -0.0362 0.0464 -0.0168 117. (0.00003) RY*( 2) H 17 s( 0.03%)p99.99( 99.97%) 118. (0.00002) RY*( 3) H 17 s( 0.10%)p99.99( 99.90%) 119. (0.00000) RY*( 4) H 17 s( 0.28%)p99.99( 99.72%) 120. (0.00954) BD*( 1) N 1 - C 2 ( 34.10%) 0.5840* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0062 0.0000 -0.4959 0.0002 -0.1060 0.0000 -0.7018 0.0003 0.0020 0.0133 0.0028 0.0045 0.0080 ( 65.90%) -0.8118* C 2 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) 0.0003 0.4670 -0.0239 0.0051 0.5049 0.0283 0.1080 0.0060 0.7146 0.0400 0.0049 0.0327 0.0070 0.0110 0.0197 121. (0.00954) BD*( 1) N 1 - C 6 ( 34.10%) 0.5840* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0062 0.0000 -0.6385 0.0002 0.5848 -0.0002 0.0067 0.0000 0.0142 0.0002 -0.0001 -0.0013 0.0082 ( 65.90%) -0.8118* C 6 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) -0.0003 -0.4670 0.0239 -0.0051 0.6501 0.0364 -0.5955 -0.0333 -0.0068 -0.0004 0.0351 0.0004 -0.0004 -0.0031 0.0203 122. (0.00954) BD*( 1) N 1 - C 10 ( 34.10%) 0.5840* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0062 0.0000 -0.3385 0.0001 -0.7969 0.0003 0.0035 0.0000 -0.0103 0.0000 0.0001 0.0099 0.0082 ( 65.90%) -0.8118* C 10 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) -0.0003 -0.4670 0.0239 -0.0051 0.3447 0.0193 0.8114 0.0454 -0.0036 -0.0002 -0.0253 0.0001 0.0003 0.0244 0.0203 123. (0.00954) BD*( 1) N 1 - C 14 ( 34.10%) 0.5840* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0062 0.0000 -0.4811 0.0002 -0.1061 0.0000 0.7120 -0.0003 0.0019 -0.0131 -0.0029 0.0042 0.0085 ( 65.90%) -0.8118* C 14 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) 0.0003 0.4670 -0.0239 0.0051 0.4899 0.0274 0.1080 0.0060 -0.7250 -0.0406 0.0048 -0.0322 -0.0071 0.0103 0.0209 124. (0.00287) BD*( 1) C 2 - H 3 ( 37.76%) 0.6145* C 2 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 -0.6279 -0.0067 0.5862 -0.0082 0.0236 -0.0181 -0.0187 -0.0046 0.0032 -0.0014 -0.0111 ( 62.24%) -0.7889* H 3 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 0.0167 -0.0136 0.0019 125. (0.00287) BD*( 1) C 2 - H 4 ( 37.76%) 0.6145* C 2 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 -0.4921 0.0173 -0.1100 0.0037 0.6958 0.0113 -0.0035 0.0196 0.0044 -0.0074 -0.0059 ( 62.24%) -0.7889* H 4 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 0.0100 0.0022 -0.0190 126. (0.00287) BD*( 1) C 2 - H 5 ( 37.76%) 0.6145* C 2 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 -0.3259 -0.0095 -0.7949 0.0048 0.0188 -0.0180 0.0111 -0.0028 -0.0046 -0.0151 -0.0112 ( 62.24%) -0.7889* H 5 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 0.0095 0.0193 0.0020 127. (0.00287) BD*( 1) C 6 - H 7 ( 37.76%) 0.6145* C 6 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 -0.4662 -0.0118 -0.1192 0.0160 0.7120 -0.0065 -0.0054 0.0150 0.0073 -0.0030 -0.0137 ( 62.24%) -0.7889* H 7 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 0.0133 0.0008 -0.0170 128. (0.00287) BD*( 1) C 6 - H 8 ( 37.76%) 0.6145* C 6 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 -0.4814 -0.0117 -0.1197 0.0160 -0.7017 0.0068 -0.0056 -0.0155 -0.0072 -0.0034 -0.0131 ( 62.24%) -0.7889* H 8 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 0.0137 0.0008 0.0167 129. (0.00287) BD*( 1) C 6 - H 9 ( 37.76%) 0.6145* C 6 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 -0.3531 0.0196 -0.7834 -0.0075 0.0040 -0.0002 0.0180 -0.0001 -0.0002 -0.0090 -0.0100 ( 62.24%) -0.7889* H 9 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 0.0062 0.0207 -0.0001 130. (0.00287) BD*( 1) C 10 - H 11 ( 37.76%) 0.6145* C 10 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 0.6462 -0.0147 -0.5665 -0.0149 -0.0065 0.0002 0.0186 0.0003 -0.0002 -0.0077 0.0100 ( 62.24%) -0.7889* H 11 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 -0.0142 0.0163 0.0001 131. (0.00287) BD*( 1) C 10 - H 12 ( 37.76%) 0.6145* C 10 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 -0.4879 -0.0040 -0.0878 -0.0194 -0.7019 0.0067 0.0012 -0.0171 0.0003 -0.0064 -0.0131 ( 62.24%) -0.7889* H 12 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 0.0128 0.0049 0.0167 132. (0.00287) BD*( 1) C 10 - H 13 ( 37.76%) 0.6145* C 10 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 -0.4735 -0.0041 -0.0877 -0.0195 0.7117 -0.0066 0.0012 0.0167 -0.0003 -0.0061 -0.0137 ( 62.24%) -0.7889* H 13 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 0.0125 0.0049 -0.0170 133. (0.00287) BD*( 1) C 14 - H 15 ( 37.76%) 0.6145* C 14 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 -0.3276 -0.0092 -0.7943 0.0048 -0.0129 0.0182 0.0113 0.0027 0.0044 -0.0150 -0.0113 ( 62.24%) -0.7889* H 15 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 0.0095 0.0193 -0.0022 134. (0.00287) BD*( 1) C 14 - H 16 ( 37.76%) 0.6145* C 14 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) 0.0001 -0.5105 -0.0031 0.0006 -0.5069 0.0170 -0.1083 0.0037 -0.6854 -0.0116 -0.0035 -0.0197 -0.0042 -0.0078 -0.0052 ( 62.24%) -0.7889* H 16 s( 99.95%)p 0.00( 0.05%) -0.9992 -0.0327 0.0104 0.0022 0.0188 135. (0.00287) BD*( 1) C 14 - H 17 ( 37.76%) 0.6145* C 14 s( 26.06%)p 2.83( 73.89%)d 0.00( 0.05%) -0.0001 0.5105 0.0031 -0.0006 -0.6272 -0.0063 0.5873 -0.0082 -0.0096 0.0182 -0.0187 0.0042 -0.0028 -0.0014 -0.0113 ( 62.24%) -0.7889* H 17 s( 99.95%)p 0.00( 0.05%) 0.9992 0.0327 0.0166 -0.0136 -0.0023 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.54 1.63 0.038 1. BD ( 1) N 1 - C 2 / 77. RY*( 2) C 10 0.54 1.63 0.038 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.71 1.63 0.043 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.60 1.03 0.031 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.60 1.03 0.031 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.60 1.03 0.031 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.65 1.23 0.036 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.65 1.23 0.036 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.65 1.23 0.036 2. BD ( 1) N 1 - C 6 / 32. RY*( 1) C 2 0.30 1.63 0.028 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.43 1.63 0.033 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.73 1.63 0.044 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.30 1.63 0.028 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 0.43 1.63 0.033 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.60 1.03 0.031 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.60 1.03 0.031 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.60 1.03 0.031 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.65 1.23 0.036 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.65 1.23 0.036 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.65 1.23 0.036 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 0.64 1.63 0.041 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.73 1.63 0.044 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.64 1.63 0.041 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.60 1.03 0.031 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.60 1.03 0.031 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.60 1.03 0.031 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.65 1.23 0.036 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.65 1.23 0.036 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.65 1.23 0.036 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.71 1.63 0.043 4. BD ( 1) N 1 - C 14 / 55. RY*( 2) C 6 0.55 1.63 0.038 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.55 1.63 0.038 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.60 1.03 0.031 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.60 1.03 0.031 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.60 1.03 0.031 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.65 1.23 0.036 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.65 1.23 0.036 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.65 1.23 0.036 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 1.41 0.82 0.043 5. BD ( 1) C 2 - H 3 /125. BD*( 1) C 2 - H 4 0.27 1.01 0.021 5. BD ( 1) C 2 - H 3 /126. BD*( 1) C 2 - H 5 0.27 1.01 0.021 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.41 0.82 0.043 6. BD ( 1) C 2 - H 4 /124. BD*( 1) C 2 - H 3 0.27 1.01 0.021 6. BD ( 1) C 2 - H 4 /126. BD*( 1) C 2 - H 5 0.27 1.01 0.021 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 1.41 0.82 0.043 7. BD ( 1) C 2 - H 5 /124. BD*( 1) C 2 - H 3 0.27 1.01 0.021 7. BD ( 1) C 2 - H 5 /125. BD*( 1) C 2 - H 4 0.27 1.01 0.021 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.41 0.82 0.043 8. BD ( 1) C 6 - H 7 /128. BD*( 1) C 6 - H 8 0.27 1.01 0.021 8. BD ( 1) C 6 - H 7 /129. BD*( 1) C 6 - H 9 0.27 1.01 0.021 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 1.41 0.82 0.043 9. BD ( 1) C 6 - H 8 /127. BD*( 1) C 6 - H 7 0.27 1.01 0.021 9. BD ( 1) C 6 - H 8 /129. BD*( 1) C 6 - H 9 0.27 1.01 0.021 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.41 0.82 0.043 10. BD ( 1) C 6 - H 9 /127. BD*( 1) C 6 - H 7 0.27 1.01 0.021 10. BD ( 1) C 6 - H 9 /128. BD*( 1) C 6 - H 8 0.27 1.01 0.021 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.41 0.82 0.043 11. BD ( 1) C 10 - H 11 /131. BD*( 1) C 10 - H 12 0.27 1.01 0.021 11. BD ( 1) C 10 - H 11 /132. BD*( 1) C 10 - H 13 0.27 1.01 0.021 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 1.41 0.82 0.043 12. BD ( 1) C 10 - H 12 /130. BD*( 1) C 10 - H 11 0.27 1.01 0.021 12. BD ( 1) C 10 - H 12 /132. BD*( 1) C 10 - H 13 0.27 1.01 0.021 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.41 0.82 0.043 13. BD ( 1) C 10 - H 13 /130. BD*( 1) C 10 - H 11 0.27 1.01 0.021 13. BD ( 1) C 10 - H 13 /131. BD*( 1) C 10 - H 12 0.27 1.01 0.021 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.41 0.82 0.043 14. BD ( 1) C 14 - H 15 /134. BD*( 1) C 14 - H 16 0.27 1.01 0.021 14. BD ( 1) C 14 - H 15 /135. BD*( 1) C 14 - H 17 0.27 1.01 0.021 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 1.41 0.82 0.043 15. BD ( 1) C 14 - H 16 /133. BD*( 1) C 14 - H 15 0.27 1.01 0.021 15. BD ( 1) C 14 - H 16 /135. BD*( 1) C 14 - H 17 0.27 1.01 0.021 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.41 0.82 0.043 16. BD ( 1) C 14 - H 17 /133. BD*( 1) C 14 - H 15 0.27 1.01 0.021 16. BD ( 1) C 14 - H 17 /134. BD*( 1) C 14 - H 16 0.27 1.01 0.021 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.42 15.49 0.102 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.42 15.49 0.102 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.42 15.49 0.102 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.42 15.49 0.102 18. CR ( 1) C 2 / 27. RY*( 6) N 1 0.31 11.12 0.074 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.31 10.71 0.073 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.31 10.71 0.073 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.31 10.71 0.073 19. CR ( 1) C 6 / 28. RY*( 7) N 1 0.26 11.12 0.068 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.31 10.71 0.073 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.31 10.71 0.073 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.31 10.71 0.073 20. CR ( 1) C 10 / 29. RY*( 8) N 1 0.40 11.12 0.085 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.31 10.71 0.073 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.31 10.71 0.073 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.31 10.71 0.073 21. CR ( 1) C 14 / 27. RY*( 6) N 1 0.32 11.12 0.075 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.31 10.71 0.073 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.31 10.71 0.073 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.31 10.71 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99064 -0.72660 98(v),128(v),131(v),134(v) 121(g),122(g),123(g),55(v) 77(v) 2. BD ( 1) N 1 - C 6 0.99064 -0.72660 76(v),124(v),130(v),135(v) 122(g),120(g),123(g),33(v) 99(v),98(v),32(v) 3. BD ( 1) N 1 - C 10 0.99064 -0.72660 54(v),126(v),133(v),129(v) 33(v),99(v),123(g),120(g) 121(g) 4. BD ( 1) N 1 - C 14 0.99064 -0.72660 32(v),125(v),127(v),132(v) 121(g),120(g),122(g),77(v) 55(v) 5. BD ( 1) C 2 - H 3 0.99516 -0.51468 121(v),125(g),126(g) 6. BD ( 1) C 2 - H 4 0.99516 -0.51468 123(v),126(g),124(g) 7. BD ( 1) C 2 - H 5 0.99516 -0.51468 122(v),124(g),125(g) 8. BD ( 1) C 6 - H 7 0.99516 -0.51468 123(v),128(g),129(g) 9. BD ( 1) C 6 - H 8 0.99516 -0.51468 120(v),127(g),129(g) 10. BD ( 1) C 6 - H 9 0.99516 -0.51468 122(v),127(g),128(g) 11. BD ( 1) C 10 - H 11 0.99516 -0.51468 121(v),131(g),132(g) 12. BD ( 1) C 10 - H 12 0.99516 -0.51468 120(v),130(g),132(g) 13. BD ( 1) C 10 - H 13 0.99516 -0.51468 123(v),130(g),131(g) 14. BD ( 1) C 14 - H 15 0.99516 -0.51468 122(v),134(g),135(g) 15. BD ( 1) C 14 - H 16 0.99516 -0.51468 120(v),133(g),135(g) 16. BD ( 1) C 14 - H 17 0.99516 -0.51468 121(v),133(g),134(g) 17. CR ( 1) N 1 0.99972 -14.26080 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 0.99971 -10.06843 27(v),42(v),46(v),50(v) 19. CR ( 1) C 6 0.99971 -10.06843 64(v),68(v),72(v),28(v) 20. CR ( 1) C 10 0.99971 -10.06843 29(v),86(v),90(v),94(v) 21. CR ( 1) C 14 0.99971 -10.06843 27(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00039 1.95384 23. RY*( 2) N 1 0.00039 1.95384 24. RY*( 3) N 1 0.00031 2.33009 25. RY*( 4) N 1 0.00031 2.32999 26. RY*( 5) N 1 0.00031 2.33003 27. RY*( 6) N 1 0.00017 1.04693 28. RY*( 7) N 1 0.00017 1.04687 29. RY*( 8) N 1 0.00017 1.04685 30. RY*( 9) N 1 0.00014 1.90035 31. RY*( 10) N 1 0.00000 3.99916 32. RY*( 1) C 2 0.00160 0.90696 33. RY*( 2) C 2 0.00160 0.90697 34. RY*( 3) C 2 0.00089 1.22966 35. RY*( 4) C 2 0.00016 1.21017 36. RY*( 5) C 2 0.00000 3.87813 37. RY*( 6) C 2 0.00001 2.38443 38. RY*( 7) C 2 0.00001 2.31475 39. RY*( 8) C 2 0.00001 2.07580 40. RY*( 9) C 2 0.00001 2.22835 41. RY*( 10) C 2 0.00001 2.23740 42. RY*( 1) H 3 0.00034 0.64411 43. RY*( 2) H 3 0.00003 2.39382 44. RY*( 3) H 3 0.00002 2.39757 45. RY*( 4) H 3 0.00000 2.99911 46. RY*( 1) H 4 0.00034 0.64411 47. RY*( 2) H 4 0.00003 2.39163 48. RY*( 3) H 4 0.00002 2.39977 49. RY*( 4) H 4 0.00000 2.99910 50. RY*( 1) H 5 0.00034 0.64410 51. RY*( 2) H 5 0.00003 2.39372 52. RY*( 3) H 5 0.00002 2.39767 53. RY*( 4) H 5 0.00000 2.99910 54. RY*( 1) C 6 0.00160 0.90694 55. RY*( 2) C 6 0.00160 0.90696 56. RY*( 3) C 6 0.00089 1.22965 57. RY*( 4) C 6 0.00016 1.21015 58. RY*( 5) C 6 0.00000 3.85769 59. RY*( 6) C 6 0.00001 2.28924 60. RY*( 7) C 6 0.00001 2.37618 61. RY*( 8) C 6 0.00001 2.11356 62. RY*( 9) C 6 0.00001 2.12926 63. RY*( 10) C 6 0.00001 2.35300 64. RY*( 1) H 7 0.00034 0.64408 65. RY*( 2) H 7 0.00003 2.39491 66. RY*( 3) H 7 0.00003 2.39643 67. RY*( 4) H 7 0.00000 2.99913 68. RY*( 1) H 8 0.00034 0.64411 69. RY*( 2) H 8 0.00003 2.39640 70. RY*( 3) H 8 0.00003 2.39499 71. RY*( 4) H 8 0.00000 2.99911 72. RY*( 1) H 9 0.00034 0.64414 73. RY*( 2) H 9 0.00003 2.39164 74. RY*( 3) H 9 0.00002 2.39979 75. RY*( 4) H 9 0.00000 2.99910 76. RY*( 1) C 10 0.00160 0.90698 77. RY*( 2) C 10 0.00160 0.90694 78. RY*( 3) C 10 0.00089 1.22966 79. RY*( 4) C 10 0.00016 1.21017 80. RY*( 5) C 10 0.00000 3.85680 81. RY*( 6) C 10 0.00001 2.28424 82. RY*( 7) C 10 0.00001 2.44670 83. RY*( 8) C 10 0.00001 2.04307 84. RY*( 9) C 10 0.00001 2.13500 85. RY*( 10) C 10 0.00001 2.35306 86. RY*( 1) H 11 0.00034 0.64408 87. RY*( 2) H 11 0.00003 2.39162 88. RY*( 3) H 11 0.00001 2.65714 89. RY*( 4) H 11 0.00002 2.74171 90. RY*( 1) H 12 0.00034 0.64411 91. RY*( 2) H 12 0.00003 2.39258 92. RY*( 3) H 12 0.00002 2.39882 93. RY*( 4) H 12 0.00000 2.99910 94. RY*( 1) H 13 0.00034 0.64413 95. RY*( 2) H 13 0.00003 2.39262 96. RY*( 3) H 13 0.00002 2.39882 97. RY*( 4) H 13 0.00000 2.99909 98. RY*( 1) C 14 0.00160 0.90696 99. RY*( 2) C 14 0.00160 0.90697 100. RY*( 3) C 14 0.00089 1.22967 101. RY*( 4) C 14 0.00016 1.21017 102. RY*( 5) C 14 0.00000 3.87837 103. RY*( 6) C 14 0.00001 2.38861 104. RY*( 7) C 14 0.00001 2.31325 105. RY*( 8) C 14 0.00001 2.07207 106. RY*( 9) C 14 0.00001 2.23133 107. RY*( 10) C 14 0.00001 2.23525 108. RY*( 1) H 15 0.00034 0.64408 109. RY*( 2) H 15 0.00003 2.39366 110. RY*( 3) H 15 0.00002 2.39769 111. RY*( 4) H 15 0.00000 2.99912 112. RY*( 1) H 16 0.00034 0.64410 113. RY*( 2) H 16 0.00003 2.39163 114. RY*( 3) H 16 0.00002 2.39976 115. RY*( 4) H 16 0.00000 2.99911 116. RY*( 1) H 17 0.00034 0.64413 117. RY*( 2) H 17 0.00003 2.39366 118. RY*( 3) H 17 0.00002 2.39778 119. RY*( 4) H 17 0.00000 2.99909 120. BD*( 1) N 1 - C 2 0.00954 0.30310 121. BD*( 1) N 1 - C 6 0.00954 0.30310 122. BD*( 1) N 1 - C 10 0.00954 0.30310 123. BD*( 1) N 1 - C 14 0.00954 0.30310 124. BD*( 1) C 2 - H 3 0.00287 0.50021 125. BD*( 1) C 2 - H 4 0.00287 0.50021 126. BD*( 1) C 2 - H 5 0.00287 0.50021 127. BD*( 1) C 6 - H 7 0.00287 0.50021 128. BD*( 1) C 6 - H 8 0.00287 0.50021 129. BD*( 1) C 6 - H 9 0.00287 0.50021 130. BD*( 1) C 10 - H 11 0.00287 0.50021 131. BD*( 1) C 10 - H 12 0.00287 0.50021 132. BD*( 1) C 10 - H 13 0.00287 0.50021 133. BD*( 1) C 14 - H 15 0.00287 0.50021 134. BD*( 1) C 14 - H 16 0.00287 0.50021 135. BD*( 1) C 14 - H 17 0.00287 0.50021 ------------------------------- Total Lewis 20.90303 ( 99.5382%) Valence non-Lewis 0.07266 ( 0.3460%) Rydberg non-Lewis 0.02432 ( 0.1158%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000010286 -0.000044854 -0.000004627 2 6 0.008037725 0.011376879 0.019694458 3 1 -0.009961500 0.018347856 -0.005720941 4 1 -0.010001565 -0.014103580 0.013024336 5 1 0.020618525 -0.003316579 -0.005699773 6 6 0.008036524 -0.022740060 0.000004133 7 1 -0.009980712 -0.004211824 0.018741659 8 1 -0.009993088 -0.004216082 -0.018733698 9 1 0.020613199 0.006602607 -0.000005619 10 6 -0.024124316 0.000009246 -0.000002528 11 1 -0.000650133 0.021639939 0.000004295 12 1 -0.000652339 -0.010814427 -0.018741888 13 1 -0.000653157 -0.010824184 0.018735703 14 6 0.008043886 0.011369252 -0.019693428 15 1 0.020619154 -0.003293174 0.005714408 16 1 -0.009977687 -0.014121220 -0.013023693 17 1 -0.009984803 0.018340204 0.005707201 ------------------------------------------------------------------- Cartesian Forces: Max 0.024124316 RMS 0.012485827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026087970 RMS 0.010411480 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.56695012D-02 EMin= 7.65814464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03238363 RMS(Int)= 0.00104861 Iteration 2 RMS(Cart)= 0.00137064 RMS(Int)= 0.00039708 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00039708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02609 0.00000 0.06810 0.06810 2.84600 R2 2.77790 0.02605 0.00000 0.06801 0.06801 2.84591 R3 2.77790 0.02608 0.00000 0.06808 0.06808 2.84598 R4 2.77790 0.02608 0.00000 0.06809 0.06809 2.84599 R5 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R6 2.02201 0.02062 0.00000 0.05180 0.05180 2.07381 R7 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R8 2.02201 0.02062 0.00000 0.05180 0.05180 2.07381 R9 2.02201 0.02061 0.00000 0.05180 0.05180 2.07381 R10 2.02201 0.02061 0.00000 0.05179 0.05179 2.07380 R11 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R12 2.02201 0.02062 0.00000 0.05181 0.05181 2.07381 R13 2.02201 0.02062 0.00000 0.05181 0.05181 2.07381 R14 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 R15 2.02201 0.02062 0.00000 0.05180 0.05180 2.07381 R16 2.02201 0.02062 0.00000 0.05181 0.05181 2.07382 A1 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A2 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A3 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A7 1.91063 -0.00666 0.00000 -0.03588 -0.03658 1.87405 A8 1.91063 -0.00667 0.00000 -0.03594 -0.03664 1.87399 A9 1.91063 -0.00667 0.00000 -0.03591 -0.03661 1.87402 A10 1.91063 0.00667 0.00000 0.03591 0.03515 1.94578 A11 1.91063 0.00667 0.00000 0.03590 0.03514 1.94577 A12 1.91063 0.00667 0.00000 0.03591 0.03515 1.94578 A13 1.91063 -0.00668 0.00000 -0.03598 -0.03668 1.87395 A14 1.91063 -0.00668 0.00000 -0.03597 -0.03668 1.87395 A15 1.91063 -0.00667 0.00000 -0.03593 -0.03664 1.87400 A16 1.91063 0.00668 0.00000 0.03595 0.03518 1.94582 A17 1.91063 0.00668 0.00000 0.03596 0.03520 1.94583 A18 1.91063 0.00668 0.00000 0.03597 0.03521 1.94584 A19 1.91063 -0.00668 0.00000 -0.03595 -0.03666 1.87398 A20 1.91063 -0.00667 0.00000 -0.03592 -0.03663 1.87401 A21 1.91063 -0.00667 0.00000 -0.03591 -0.03661 1.87402 A22 1.91063 0.00667 0.00000 0.03593 0.03516 1.94579 A23 1.91063 0.00667 0.00000 0.03593 0.03517 1.94580 A24 1.91063 0.00667 0.00000 0.03593 0.03516 1.94580 A25 1.91063 -0.00667 0.00000 -0.03592 -0.03662 1.87401 A26 1.91063 -0.00667 0.00000 -0.03594 -0.03664 1.87399 A27 1.91063 -0.00666 0.00000 -0.03588 -0.03658 1.87405 A28 1.91063 0.00667 0.00000 0.03591 0.03515 1.94578 A29 1.91063 0.00667 0.00000 0.03591 0.03515 1.94578 A30 1.91063 0.00667 0.00000 0.03592 0.03516 1.94579 D1 3.13965 0.00001 0.00000 0.00037 0.00037 3.14002 D2 -1.04914 0.00001 0.00000 0.00037 0.00037 -1.04877 D3 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D4 -1.04914 0.00001 0.00000 0.00037 0.00037 -1.04876 D5 1.04526 0.00001 0.00000 0.00038 0.00037 1.04563 D6 3.13965 0.00001 0.00000 0.00036 0.00036 3.14002 D7 1.04526 0.00001 0.00000 0.00034 0.00034 1.04560 D8 3.13965 0.00001 0.00000 0.00034 0.00034 3.14000 D9 -1.04914 0.00001 0.00000 0.00033 0.00033 -1.04880 D10 1.04678 0.00000 0.00000 0.00005 0.00005 1.04683 D11 3.14117 0.00000 0.00000 0.00001 0.00001 3.14119 D12 -1.04762 0.00000 0.00000 0.00004 0.00004 -1.04758 D13 -1.04762 0.00000 0.00000 0.00005 0.00005 -1.04756 D14 1.04678 0.00000 0.00000 0.00002 0.00002 1.04680 D15 3.14117 0.00000 0.00000 0.00005 0.00005 3.14122 D16 3.14117 0.00000 0.00000 0.00006 0.00006 3.14123 D17 -1.04762 0.00000 0.00000 0.00003 0.00003 -1.04759 D18 1.04678 0.00000 0.00000 0.00005 0.00005 1.04683 D19 1.04691 0.00000 0.00000 0.00001 0.00001 1.04692 D20 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D21 -1.04749 0.00000 0.00000 0.00001 0.00001 -1.04748 D22 3.14130 0.00000 0.00000 0.00002 0.00002 3.14132 D23 -1.04749 0.00000 0.00000 0.00001 0.00001 -1.04748 D24 1.04691 0.00000 0.00000 0.00002 0.00002 1.04693 D25 -1.04749 0.00000 0.00000 0.00004 0.00004 -1.04745 D26 1.04691 0.00000 0.00000 0.00002 0.00002 1.04693 D27 3.14130 0.00000 0.00000 0.00004 0.00004 3.14134 D28 1.04697 0.00000 0.00000 0.00002 0.00002 1.04699 D29 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D30 -1.04742 0.00000 0.00000 0.00001 0.00001 -1.04741 D31 -1.04742 0.00000 0.00000 0.00000 0.00000 -1.04743 D32 1.04697 0.00000 0.00000 -0.00002 -0.00002 1.04695 D33 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14135 D34 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D35 -1.04742 0.00000 0.00000 -0.00003 -0.00003 -1.04745 D36 1.04697 0.00000 0.00000 -0.00002 -0.00002 1.04695 Item Value Threshold Converged? Maximum Force 0.026088 0.000450 NO RMS Force 0.010411 0.000300 NO Maximum Displacement 0.073158 0.001800 NO RMS Displacement 0.032069 0.001200 NO Predicted change in Energy=-1.388193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.236545 0.311799 -0.000002 2 6 0 0.265462 1.021762 1.229669 3 1 0 -0.117649 2.049517 1.194057 4 1 0 -0.120420 0.478960 2.101895 5 1 0 1.362142 1.000217 1.195732 6 6 0 0.265403 -1.108079 0.000014 7 1 0 -0.118840 -1.591384 0.907255 8 1 0 -0.119474 -1.591634 -0.906824 9 1 0 1.362076 -1.067920 -0.000367 10 6 0 -1.742572 0.311856 -0.000014 11 1 0 -2.070174 1.359235 0.000254 12 1 0 -2.070259 -0.211560 -0.907195 13 1 0 -2.070287 -0.212042 0.906878 14 6 0 0.265482 1.021741 -1.229671 15 1 0 1.362163 1.001833 -1.194758 16 1 0 -0.118833 0.477822 -2.101893 17 1 0 -0.119180 2.048951 -1.195031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506038 0.000000 3 H 2.111772 1.097416 0.000000 4 H 2.111729 1.097414 1.814064 0.000000 5 H 2.111753 1.097417 1.814061 1.814064 0.000000 6 C 1.505989 2.459323 3.397481 2.661851 2.660355 7 H 2.111652 2.660859 3.652180 2.390291 2.998820 8 H 2.111655 3.397443 4.203771 3.652362 3.651523 9 H 2.111685 2.661264 3.651665 3.001690 2.389110 10 C 1.506027 2.459326 2.661887 2.660324 3.397484 11 H 2.111710 2.660929 2.390399 2.998886 3.652239 12 H 2.111731 3.397479 3.652453 3.651480 4.203817 13 H 2.111741 2.661238 3.001652 2.389044 3.651654 14 C 1.506032 2.459340 2.660371 3.397479 2.661899 15 H 2.111743 2.661015 2.998988 3.652311 2.390491 16 H 2.111720 3.397478 3.651508 4.203788 3.652467 17 H 2.111768 2.661247 2.389088 3.651656 3.001650 6 7 8 9 10 6 C 0.000000 7 H 1.097412 0.000000 8 H 1.097411 1.814079 0.000000 9 H 1.097408 1.814085 1.814092 0.000000 10 C 2.459304 2.661197 2.660832 3.397444 0.000000 11 H 3.397434 3.651919 3.651801 4.203739 1.097418 12 H 2.661219 3.000696 2.389595 3.651932 1.097415 13 H 2.660964 2.389713 2.999743 3.651950 1.097415 14 C 2.459320 3.397437 2.661231 2.660900 2.459323 15 H 2.661220 3.651932 3.000705 2.389655 3.397478 16 H 2.660964 3.651929 2.389736 2.999803 2.661196 17 H 3.397480 4.203766 3.651975 3.651880 2.661008 11 12 13 14 15 11 H 0.000000 12 H 1.814073 0.000000 13 H 1.814078 1.814073 0.000000 14 C 2.661185 2.660960 3.397481 0.000000 15 H 3.651948 3.651922 4.203817 1.097417 0.000000 16 H 3.000607 2.389689 3.651956 1.097413 1.814064 17 H 2.389726 2.999911 3.651976 1.097417 1.814065 16 17 16 H 0.000000 17 H 1.814069 0.000000 Stoichiometry C4H12N(2) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 7 0 0.000003 0.000005 -0.000024 2 6 0 -1.341876 -0.648093 0.217880 3 1 0 -1.363763 -1.016879 1.251244 4 1 0 -2.107784 0.119427 0.048718 5 1 0 -1.430000 -1.469859 -0.504102 6 6 0 0.081957 0.522853 -1.409959 7 1 0 -0.724567 1.256522 -1.534703 8 1 0 1.069292 0.986459 -1.530585 9 1 0 -0.045370 -0.333139 -2.084771 10 6 0 0.169996 1.140326 0.968939 11 1 0 0.104449 0.722383 1.981536 12 1 0 1.155107 1.585924 0.781004 13 1 0 -0.638600 1.856953 0.776752 14 6 0 1.089922 -1.015084 0.223141 15 1 0 0.933560 -1.827619 -0.497737 16 1 0 2.048859 -0.508353 0.055866 17 1 0 0.998798 -1.371867 1.256933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6564801 4.6564481 4.6563929 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 213.6334350948 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 5.88D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_ni3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.632346 -0.415084 -0.569443 -0.321838 Ang=-101.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7509 S= 0.5004 ExpMin= 1.61D-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 and R2 ints in memory in canonical form, NReq=85614580. 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(UB3LYP) = -214.246076955 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0087 = 0.0000 = 0.0000 = 0.5000 = 0.7510 S= 0.5005 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7510, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007668 0.000031214 -0.000007693 2 6 0.004781810 0.006753864 0.011698523 3 1 -0.001985085 0.000966615 -0.002663442 4 1 -0.001964929 -0.002799144 -0.000487724 5 1 0.001570834 -0.001531760 -0.002669526 6 6 0.004763497 -0.013507982 0.000004676 7 1 -0.001975033 0.001810707 0.002176375 8 1 -0.001970182 0.001813981 -0.002175224 9 1 0.001582435 0.003071915 0.000001494 10 6 -0.014334047 0.000010908 0.000002658 11 1 0.002368611 0.002508110 -0.000002505 12 1 0.002373938 -0.001256975 -0.002173858 13 1 0.002378018 -0.001253632 0.002173101 14 6 0.004777361 0.006747718 -0.011695072 15 1 0.001573535 -0.001542670 0.002663257 16 1 -0.001976174 -0.002792138 0.000489222 17 1 -0.001972255 0.000969268 0.002665739 ------------------------------------------------------------------- Cartesian Forces: Max 0.014334047 RMS 0.004348332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007222069 RMS 0.002460087 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-02 DEPred=-1.39D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5740D-01 Trust test= 1.12D+00 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06439 0.06439 0.06439 Eigenvalues --- 0.06439 0.06439 0.06439 0.06440 0.06440 Eigenvalues --- 0.13426 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.33097 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40344 RFO step: Lambda=-1.42574444D-03 EMin= 7.65814160D-03 Quartic linear search produced a step of 0.32364. Iteration 1 RMS(Cart)= 0.01555122 RMS(Int)= 0.00063389 Iteration 2 RMS(Cart)= 0.00059857 RMS(Int)= 0.00043568 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00043568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84600 0.00720 0.02204 0.00747 0.02951 2.87551 R2 2.84591 0.00722 0.02201 0.00759 0.02960 2.87550 R3 2.84598 0.00721 0.02203 0.00753 0.02957 2.87555 R4 2.84599 0.00719 0.02204 0.00746 0.02950 2.87548 R5 2.07382 0.00168 0.01677 -0.00854 0.00823 2.08204 R6 2.07381 0.00169 0.01677 -0.00852 0.00824 2.08205 R7 2.07382 0.00168 0.01677 -0.00855 0.00822 2.08204 R8 2.07381 0.00169 0.01676 -0.00851 0.00826 2.08207 R9 2.07381 0.00169 0.01676 -0.00852 0.00825 2.08205 R10 2.07380 0.00169 0.01676 -0.00850 0.00826 2.08206 R11 2.07382 0.00169 0.01677 -0.00853 0.00824 2.08206 R12 2.07381 0.00169 0.01677 -0.00853 0.00824 2.08205 R13 2.07381 0.00168 0.01677 -0.00854 0.00822 2.08204 R14 2.07382 0.00169 0.01677 -0.00854 0.00823 2.08205 R15 2.07381 0.00169 0.01677 -0.00853 0.00824 2.08205 R16 2.07382 0.00168 0.01677 -0.00855 0.00822 2.08204 A1 1.91065 0.00000 0.00001 -0.00004 -0.00004 1.91061 A2 1.91062 0.00000 -0.00001 0.00002 0.00001 1.91063 A3 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A4 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A5 1.91065 0.00000 0.00001 -0.00002 -0.00002 1.91063 A6 1.91062 0.00000 0.00000 0.00004 0.00004 1.91066 A7 1.87405 -0.00340 -0.01184 -0.01735 -0.02993 1.84412 A8 1.87399 -0.00339 -0.01186 -0.01724 -0.02984 1.84416 A9 1.87402 -0.00339 -0.01185 -0.01730 -0.02988 1.84414 A10 1.94578 0.00312 0.01138 0.01590 0.02640 1.97218 A11 1.94577 0.00312 0.01137 0.01591 0.02642 1.97219 A12 1.94578 0.00312 0.01138 0.01586 0.02637 1.97215 A13 1.87395 -0.00338 -0.01187 -0.01717 -0.02978 1.84417 A14 1.87395 -0.00338 -0.01187 -0.01719 -0.02980 1.84416 A15 1.87400 -0.00339 -0.01186 -0.01725 -0.02984 1.84415 A16 1.94582 0.00311 0.01139 0.01581 0.02633 1.97214 A17 1.94583 0.00311 0.01139 0.01581 0.02633 1.97216 A18 1.94584 0.00311 0.01140 0.01580 0.02632 1.97217 A19 1.87398 -0.00338 -0.01186 -0.01717 -0.02977 1.84421 A20 1.87401 -0.00339 -0.01185 -0.01729 -0.02988 1.84413 A21 1.87402 -0.00340 -0.01185 -0.01732 -0.02990 1.84412 A22 1.94579 0.00311 0.01138 0.01584 0.02635 1.97215 A23 1.94580 0.00311 0.01138 0.01587 0.02638 1.97218 A24 1.94580 0.00312 0.01138 0.01586 0.02637 1.97217 A25 1.87401 -0.00340 -0.01185 -0.01732 -0.02991 1.84411 A26 1.87399 -0.00339 -0.01186 -0.01725 -0.02984 1.84415 A27 1.87405 -0.00339 -0.01184 -0.01729 -0.02987 1.84418 A28 1.94578 0.00312 0.01138 0.01586 0.02637 1.97215 A29 1.94578 0.00312 0.01137 0.01589 0.02639 1.97217 A30 1.94579 0.00312 0.01138 0.01589 0.02640 1.97219 D1 3.14002 0.00001 0.00012 0.00120 0.00132 3.14134 D2 -1.04877 0.00001 0.00012 0.00121 0.00133 -1.04744 D3 1.04562 0.00001 0.00012 0.00120 0.00132 1.04694 D4 -1.04876 0.00001 0.00012 0.00117 0.00129 -1.04747 D5 1.04563 0.00001 0.00012 0.00118 0.00130 1.04693 D6 3.14002 0.00001 0.00012 0.00118 0.00129 3.14131 D7 1.04560 0.00001 0.00011 0.00124 0.00135 1.04695 D8 3.14000 0.00001 0.00011 0.00125 0.00136 3.14136 D9 -1.04880 0.00001 0.00011 0.00125 0.00136 -1.04745 D10 1.04683 0.00000 0.00001 0.00030 0.00031 1.04714 D11 3.14119 0.00000 0.00000 0.00033 0.00033 3.14152 D12 -1.04758 0.00000 0.00001 0.00030 0.00031 -1.04726 D13 -1.04756 0.00000 0.00002 0.00031 0.00033 -1.04724 D14 1.04680 0.00000 0.00001 0.00034 0.00035 1.04715 D15 3.14122 0.00000 0.00001 0.00031 0.00033 3.14155 D16 3.14123 0.00000 0.00002 0.00028 0.00030 3.14153 D17 -1.04759 0.00000 0.00001 0.00031 0.00032 -1.04727 D18 1.04683 0.00000 0.00002 0.00028 0.00030 1.04713 D19 1.04692 0.00000 0.00000 0.00023 0.00024 1.04716 D20 3.14130 0.00000 0.00000 0.00025 0.00025 3.14155 D21 -1.04748 0.00000 0.00000 0.00020 0.00021 -1.04727 D22 3.14132 0.00000 0.00001 0.00019 0.00019 3.14152 D23 -1.04748 0.00000 0.00000 0.00020 0.00021 -1.04727 D24 1.04693 0.00000 0.00001 0.00016 0.00017 1.04709 D25 -1.04745 0.00000 0.00001 0.00018 0.00019 -1.04726 D26 1.04693 0.00000 0.00001 0.00020 0.00020 1.04713 D27 3.14134 0.00000 0.00001 0.00015 0.00016 3.14150 D28 1.04699 0.00000 0.00001 0.00028 0.00029 1.04729 D29 3.14137 0.00000 0.00000 0.00027 0.00027 -3.14154 D30 -1.04741 0.00000 0.00000 0.00030 0.00030 -1.04711 D31 -1.04743 0.00000 0.00000 0.00034 0.00034 -1.04709 D32 1.04695 0.00000 -0.00001 0.00032 0.00032 1.04726 D33 3.14135 0.00000 0.00000 0.00035 0.00035 -3.14149 D34 3.14136 0.00000 0.00000 0.00034 0.00034 -3.14149 D35 -1.04745 0.00000 -0.00001 0.00032 0.00032 -1.04714 D36 1.04695 0.00000 -0.00001 0.00035 0.00035 1.04730 Item Value Threshold Converged? Maximum Force 0.007222 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.034333 0.001800 NO RMS Displacement 0.015799 0.001200 NO Predicted change in Energy=-1.479601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.236560 0.311846 -0.000012 2 6 0 0.270679 1.029146 1.242414 3 1 0 -0.129952 2.053523 1.178811 4 1 0 -0.130583 0.462341 2.097767 5 1 0 1.370009 0.992183 1.179207 6 6 0 0.270511 -1.122831 0.000085 7 1 0 -0.130477 -1.579986 0.918857 8 1 0 -0.130496 -1.580104 -0.918610 9 1 0 1.369864 -1.049752 0.000069 10 6 0 -1.758234 0.311991 -0.000062 11 1 0 -2.055633 1.372870 -0.000055 12 1 0 -2.055669 -0.218400 -0.918827 13 1 0 -2.055715 -0.218460 0.918642 14 6 0 0.270795 1.029045 -1.242432 15 1 0 1.370125 0.992217 -1.178996 16 1 0 -0.130225 0.462053 -2.097770 17 1 0 -0.129946 2.053392 -1.179087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.521655 0.000000 3 H 2.105809 1.101771 0.000000 4 H 2.105839 1.101775 1.837482 0.000000 5 H 2.105821 1.101766 1.837478 1.837461 0.000000 6 C 1.521651 2.484832 3.411597 2.659684 2.659419 7 H 2.105850 2.659546 3.642796 2.358162 2.989197 8 H 2.105837 3.411621 4.195525 3.642817 3.642666 9 H 2.105837 2.659595 3.642691 2.989666 2.357937 10 C 1.521674 2.484863 2.659696 2.659463 3.411633 11 H 2.105896 2.659624 2.358233 2.989270 3.642884 12 H 2.105835 3.411631 3.642816 3.642692 4.195537 13 H 2.105820 2.659598 2.989676 2.357957 3.642683 14 C 1.521641 2.484846 2.659431 3.411626 2.659693 15 H 2.105788 2.659581 2.989290 3.642811 2.358203 16 H 2.105815 3.411620 3.642632 4.195538 3.642845 17 H 2.105841 2.659558 2.357899 3.642694 2.989579 6 7 8 9 10 6 C 0.000000 7 H 1.101782 0.000000 8 H 1.101774 1.837467 0.000000 9 H 1.101779 1.837483 1.837478 0.000000 10 C 2.484858 2.659620 2.659564 3.411648 0.000000 11 H 3.411667 3.642798 3.642795 4.195608 1.101776 12 H 2.659608 2.989542 2.358078 3.642773 1.101776 13 H 2.659505 2.358027 2.989321 3.642721 1.101768 14 C 2.484838 3.411632 2.659615 2.659541 2.484876 15 H 2.659476 3.642667 2.989398 2.357929 3.411630 16 H 2.659595 3.642796 2.358140 2.989440 2.659570 17 H 3.411628 4.195570 3.642821 3.642711 2.659680 11 12 13 14 15 11 H 0.000000 12 H 1.837466 0.000000 13 H 1.837481 1.837469 0.000000 14 C 2.659696 2.659563 3.411622 0.000000 15 H 3.642885 3.642711 4.195498 1.101774 0.000000 16 H 2.989514 2.358021 3.642713 1.101771 1.837463 17 H 2.358283 2.989512 3.642852 1.101768 1.837472 16 17 16 H 0.000000 17 H 1.837481 0.000000 Stoichiometry C4H12N(2) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 7 0 -0.000003 -0.000015 0.000004 2 6 0 -0.357574 0.804466 1.241128 3 1 0 -0.029442 0.192811 2.096759 4 1 0 0.197318 1.752073 1.151443 5 1 0 -1.450274 0.940256 1.202954 6 6 0 -0.419390 0.771465 -1.242716 7 1 0 0.138408 1.720896 -1.205777 8 1 0 -0.133522 0.137270 -2.097106 9 1 0 -1.508993 0.908654 -1.154040 10 6 0 1.502426 -0.238818 -0.034217 11 1 0 1.735979 -0.797058 0.886507 12 1 0 1.690163 -0.821566 -0.950224 13 1 0 1.962167 0.762138 -0.059052 14 6 0 -0.725455 -1.337111 0.035819 15 1 0 -1.799418 -1.092236 0.059188 16 1 0 -0.423983 -1.863791 -0.883759 17 1 0 -0.378423 -1.839355 0.952995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6007708 4.6007107 4.6006893 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 212.4496229566 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 5.99D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_ni3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.696565 0.010273 -0.415979 0.584511 Ang= 91.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7511 S= 0.5005 ExpMin= 1.61D-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 and R2 ints in memory in canonical form, NReq=85614580. 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(UB3LYP) = -214.247659301 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000008993 0.000015200 0.000002871 2 6 0.000830815 0.001183093 0.002049477 3 1 0.000540867 -0.000815314 0.000413562 4 1 0.000542636 0.000766140 -0.000504009 5 1 -0.000944527 0.000243531 0.000414143 6 6 0.000832996 -0.002380070 0.000006089 7 1 0.000544346 0.000056332 -0.000917270 8 1 0.000540691 0.000049559 0.000913621 9 1 -0.000955014 -0.000475688 -0.000000089 10 6 -0.002507386 0.000000494 -0.000007890 11 1 -0.000123235 -0.001056872 0.000000614 12 1 -0.000130400 0.000525084 0.000913315 13 1 -0.000133165 0.000526850 -0.000909320 14 6 0.000845403 0.001167139 -0.002049279 15 1 -0.000953245 0.000241415 -0.000412194 16 1 0.000539521 0.000766288 0.000501120 17 1 0.000538689 -0.000813182 -0.000414760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507386 RMS 0.000871995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002913606 RMS 0.000784274 Search for a local minimum. Step number 3 out of a maximum of 92 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 DE= -1.58D-03 DEPred=-1.48D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5854D-01 Trust test= 1.07D+00 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06739 0.06739 0.06739 Eigenvalues --- 0.06739 0.06739 0.06740 0.06740 0.06740 Eigenvalues --- 0.13593 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29384 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42480 RFO step: Lambda=-1.49190089D-04 EMin= 7.65804444D-03 Quartic linear search produced a step of -0.01989. Iteration 1 RMS(Cart)= 0.00533145 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87551 0.00291 -0.00059 0.00980 0.00922 2.88473 R2 2.87550 0.00291 -0.00059 0.00981 0.00923 2.88473 R3 2.87555 0.00289 -0.00059 0.00976 0.00917 2.88472 R4 2.87548 0.00290 -0.00059 0.00979 0.00920 2.88468 R5 2.08204 -0.00098 -0.00016 -0.00185 -0.00201 2.08003 R6 2.08205 -0.00098 -0.00016 -0.00186 -0.00202 2.08003 R7 2.08204 -0.00097 -0.00016 -0.00184 -0.00200 2.08004 R8 2.08207 -0.00099 -0.00016 -0.00187 -0.00203 2.08003 R9 2.08205 -0.00098 -0.00016 -0.00184 -0.00201 2.08004 R10 2.08206 -0.00098 -0.00016 -0.00186 -0.00202 2.08004 R11 2.08206 -0.00098 -0.00016 -0.00186 -0.00203 2.08003 R12 2.08205 -0.00098 -0.00016 -0.00185 -0.00201 2.08004 R13 2.08204 -0.00098 -0.00016 -0.00184 -0.00200 2.08004 R14 2.08205 -0.00098 -0.00016 -0.00186 -0.00202 2.08003 R15 2.08205 -0.00098 -0.00016 -0.00185 -0.00201 2.08003 R16 2.08204 -0.00097 -0.00016 -0.00184 -0.00200 2.08004 A1 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A4 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91059 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91064 A7 1.84412 0.00050 0.00060 0.00134 0.00194 1.84606 A8 1.84416 0.00050 0.00059 0.00130 0.00190 1.84606 A9 1.84414 0.00051 0.00059 0.00137 0.00197 1.84612 A10 1.97218 -0.00042 -0.00053 -0.00113 -0.00164 1.97054 A11 1.97219 -0.00043 -0.00053 -0.00114 -0.00166 1.97053 A12 1.97215 -0.00042 -0.00052 -0.00113 -0.00164 1.97051 A13 1.84417 0.00050 0.00059 0.00132 0.00192 1.84609 A14 1.84416 0.00050 0.00059 0.00134 0.00194 1.84610 A15 1.84415 0.00050 0.00059 0.00132 0.00192 1.84607 A16 1.97214 -0.00042 -0.00052 -0.00112 -0.00163 1.97052 A17 1.97216 -0.00042 -0.00052 -0.00112 -0.00164 1.97053 A18 1.97217 -0.00042 -0.00052 -0.00113 -0.00164 1.97052 A19 1.84421 0.00049 0.00059 0.00125 0.00185 1.84606 A20 1.84413 0.00050 0.00059 0.00132 0.00193 1.84605 A21 1.84412 0.00050 0.00059 0.00133 0.00193 1.84605 A22 1.97215 -0.00042 -0.00052 -0.00109 -0.00160 1.97055 A23 1.97218 -0.00042 -0.00052 -0.00111 -0.00163 1.97056 A24 1.97217 -0.00042 -0.00052 -0.00111 -0.00162 1.97054 A25 1.84411 0.00050 0.00059 0.00135 0.00195 1.84606 A26 1.84415 0.00050 0.00059 0.00133 0.00193 1.84608 A27 1.84418 0.00050 0.00059 0.00132 0.00192 1.84610 A28 1.97215 -0.00042 -0.00052 -0.00110 -0.00161 1.97054 A29 1.97217 -0.00042 -0.00052 -0.00114 -0.00165 1.97052 A30 1.97219 -0.00043 -0.00053 -0.00115 -0.00166 1.97053 D1 3.14134 0.00000 -0.00003 0.00025 0.00023 3.14157 D2 -1.04744 0.00000 -0.00003 0.00024 0.00021 -1.04723 D3 1.04694 0.00000 -0.00003 0.00024 0.00022 1.04716 D4 -1.04747 0.00000 -0.00003 0.00023 0.00020 -1.04727 D5 1.04693 0.00000 -0.00003 0.00021 0.00019 1.04712 D6 3.14131 0.00000 -0.00003 0.00022 0.00019 3.14150 D7 1.04695 0.00000 -0.00003 0.00022 0.00020 1.04715 D8 3.14136 0.00000 -0.00003 0.00021 0.00018 3.14154 D9 -1.04745 0.00000 -0.00003 0.00021 0.00019 -1.04726 D10 1.04714 0.00000 -0.00001 -0.00009 -0.00009 1.04704 D11 3.14152 0.00000 -0.00001 -0.00008 -0.00008 3.14144 D12 -1.04726 0.00000 -0.00001 -0.00008 -0.00009 -1.04735 D13 -1.04724 0.00000 -0.00001 -0.00008 -0.00009 -1.04733 D14 1.04715 0.00000 -0.00001 -0.00007 -0.00008 1.04707 D15 3.14155 0.00000 -0.00001 -0.00008 -0.00008 3.14146 D16 3.14153 0.00000 -0.00001 -0.00004 -0.00005 3.14148 D17 -1.04727 0.00000 -0.00001 -0.00003 -0.00004 -1.04731 D18 1.04713 0.00000 -0.00001 -0.00004 -0.00004 1.04708 D19 1.04716 0.00000 0.00000 0.00002 0.00001 1.04717 D20 3.14155 0.00000 0.00000 0.00002 0.00001 3.14156 D21 -1.04727 0.00000 0.00000 0.00004 0.00003 -1.04724 D22 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D23 -1.04727 0.00000 0.00000 0.00003 0.00003 -1.04725 D24 1.04709 0.00000 0.00000 0.00005 0.00005 1.04714 D25 -1.04726 0.00000 0.00000 0.00000 -0.00001 -1.04726 D26 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D27 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D28 1.04729 0.00000 -0.00001 -0.00005 -0.00006 1.04723 D29 -3.14154 0.00000 -0.00001 -0.00001 -0.00001 -3.14156 D30 -1.04711 0.00000 -0.00001 -0.00004 -0.00004 -1.04715 D31 -1.04709 0.00000 -0.00001 -0.00010 -0.00011 -1.04720 D32 1.04726 0.00000 -0.00001 -0.00006 -0.00006 1.04720 D33 -3.14149 0.00000 -0.00001 -0.00009 -0.00009 -3.14158 D34 -3.14149 0.00000 -0.00001 -0.00005 -0.00005 -3.14154 D35 -1.04714 0.00000 -0.00001 0.00000 -0.00001 -1.04715 D36 1.04730 0.00000 -0.00001 -0.00003 -0.00004 1.04726 Item Value Threshold Converged? Maximum Force 0.002914 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.012924 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-7.529042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.236548 0.311852 -0.000006 2 6 0 0.272296 1.031451 1.246410 3 1 0 -0.127158 2.055265 1.184813 4 1 0 -0.127493 0.466414 2.102247 5 1 0 1.370714 0.995780 1.185062 6 6 0 0.272093 -1.127450 0.000084 7 1 0 -0.127514 -1.585949 0.917498 8 1 0 -0.127641 -1.586117 -0.917196 9 1 0 1.370518 -1.056591 0.000000 10 6 0 -1.763076 0.312003 -0.000084 11 1 0 -2.062142 1.371300 -0.000097 12 1 0 -2.062249 -0.217602 -0.917460 13 1 0 -2.062339 -0.217615 0.917252 14 6 0 0.272435 1.031321 -1.246412 15 1 0 1.370838 0.995652 -1.184858 16 1 0 -0.127227 0.466204 -2.102254 17 1 0 -0.127012 2.055153 -1.184998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526532 0.000000 3 H 2.110747 1.100706 0.000000 4 H 2.110746 1.100706 1.834703 0.000000 5 H 2.110790 1.100708 1.834702 1.834689 0.000000 6 C 1.526533 2.492826 3.419453 2.668175 2.668192 7 H 2.110770 2.668111 3.651014 2.369773 2.996932 8 H 2.110778 3.419474 4.204534 3.651015 3.651130 9 H 2.110757 2.668249 3.651091 2.997169 2.369936 10 C 1.526528 2.492808 2.668177 2.668101 3.419468 11 H 2.110740 2.668122 2.369807 2.996921 3.651044 12 H 2.110741 3.419440 3.651035 3.650998 4.204537 13 H 2.110737 2.668151 2.997082 2.369754 3.651014 14 C 1.526509 2.492822 2.668144 3.419441 2.668248 15 H 2.110722 2.668172 2.997017 3.651047 2.369920 16 H 2.110740 3.419455 3.651016 4.204500 3.651126 17 H 2.110759 2.668175 2.369811 3.651037 2.997105 6 7 8 9 10 6 C 0.000000 7 H 1.100706 0.000000 8 H 1.100711 1.834694 0.000000 9 H 1.100708 1.834699 1.834701 0.000000 10 C 2.492776 2.668190 2.668070 3.419423 0.000000 11 H 3.419415 3.651039 3.650983 4.204498 1.100704 12 H 2.668120 2.997107 2.369713 3.650962 1.100712 13 H 2.668064 2.369786 2.996840 3.650991 1.100708 14 C 2.492798 3.419440 2.668225 2.668090 2.492801 15 H 2.668125 3.650975 2.997101 2.369723 3.419427 16 H 2.668148 3.651059 2.369891 2.996934 2.668126 17 H 3.419454 4.204535 3.651105 3.650995 2.668202 11 12 13 14 15 11 H 0.000000 12 H 1.834711 0.000000 13 H 1.834715 1.834712 0.000000 14 C 2.668172 2.668102 3.419423 0.000000 15 H 3.651044 3.650969 4.204472 1.100704 0.000000 16 H 2.997025 2.369734 3.650984 1.100705 1.834701 17 H 2.369890 2.997021 3.651085 1.100710 1.834692 16 17 16 H 0.000000 17 H 1.834698 0.000000 Stoichiometry C4H12N(2) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 7 0 -0.000011 -0.000019 -0.000003 2 6 0 -1.482793 0.202597 -0.301008 3 1 0 -2.024752 -0.382127 0.457892 4 1 0 -1.660330 1.285463 -0.214770 5 1 0 -1.635152 -0.176387 -1.323122 6 6 0 0.835786 0.780830 -1.010954 7 1 0 0.543743 1.835154 -0.889846 8 1 0 1.885874 0.593315 -0.739443 9 1 0 0.569190 0.373155 -1.998013 10 6 0 0.306358 0.501455 1.408879 11 1 0 -0.323921 -0.097937 2.083436 12 1 0 1.382561 0.327550 1.560901 13 1 0 0.040577 1.569591 1.410629 14 6 0 0.340653 -1.484872 -0.096906 15 1 0 0.098398 -1.780653 -1.129076 16 1 0 1.415159 -1.560711 0.129453 17 1 0 -0.291297 -1.986338 0.651915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740288 4.5739832 4.5739217 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.9601897654 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.06D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_ni3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.749115 0.047387 0.602978 -0.270183 Ang= 82.97 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614580. 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(UB3LYP) = -214.247749273 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012855 -0.000005463 0.000000053 2 6 0.000367697 0.000529141 0.000913918 3 1 0.000203452 -0.000531352 0.000024373 4 1 0.000200245 0.000285425 -0.000452426 5 1 -0.000569862 0.000013064 0.000017839 6 6 0.000384023 -0.001064359 -0.000003297 7 1 0.000204365 0.000249320 -0.000471875 8 1 0.000202077 0.000252344 0.000477269 9 1 -0.000571958 -0.000026016 0.000000266 10 6 -0.001130773 0.000001533 -0.000005279 11 1 0.000161810 -0.000544909 0.000002352 12 1 0.000165052 0.000271399 0.000476797 13 1 0.000166593 0.000273461 -0.000467503 14 6 0.000371723 0.000536831 -0.000913583 15 1 -0.000567348 0.000012691 -0.000025858 16 1 0.000197933 0.000284463 0.000447863 17 1 0.000202117 -0.000537574 -0.000020908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130773 RMS 0.000419600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637318 RMS 0.000258653 Search for a local minimum. Step number 4 out of a maximum of 92 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 DE= -9.00D-05 DEPred=-7.53D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4663D-02 Trust test= 1.19D+00 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06720 0.06720 0.06720 Eigenvalues --- 0.06720 0.06720 0.06720 0.06720 0.06721 Eigenvalues --- 0.13323 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24490 Eigenvalues --- 0.35740 0.35740 0.35741 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.06337697D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31828 -0.31828 Iteration 1 RMS(Cart)= 0.00127845 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88473 0.00062 0.00293 0.00054 0.00347 2.88820 R2 2.88473 0.00063 0.00294 0.00057 0.00351 2.88824 R3 2.88472 0.00064 0.00292 0.00062 0.00354 2.88826 R4 2.88468 0.00063 0.00293 0.00057 0.00350 2.88818 R5 2.08003 -0.00057 -0.00064 -0.00114 -0.00178 2.07825 R6 2.08003 -0.00057 -0.00064 -0.00114 -0.00179 2.07825 R7 2.08004 -0.00057 -0.00064 -0.00115 -0.00179 2.07825 R8 2.08003 -0.00057 -0.00065 -0.00114 -0.00179 2.07825 R9 2.08004 -0.00058 -0.00064 -0.00117 -0.00181 2.07824 R10 2.08004 -0.00057 -0.00064 -0.00115 -0.00180 2.07824 R11 2.08003 -0.00057 -0.00064 -0.00113 -0.00178 2.07825 R12 2.08004 -0.00057 -0.00064 -0.00115 -0.00179 2.07825 R13 2.08004 -0.00057 -0.00064 -0.00114 -0.00178 2.07826 R14 2.08003 -0.00057 -0.00064 -0.00113 -0.00177 2.07826 R15 2.08003 -0.00057 -0.00064 -0.00113 -0.00177 2.07826 R16 2.08004 -0.00057 -0.00064 -0.00116 -0.00180 2.07824 A1 1.91064 0.00000 0.00001 -0.00002 -0.00001 1.91063 A2 1.91063 0.00000 0.00000 -0.00006 -0.00006 1.91057 A3 1.91066 0.00000 0.00001 0.00000 0.00001 1.91067 A4 1.91059 0.00000 -0.00001 0.00005 0.00004 1.91063 A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 A7 1.84606 -0.00001 0.00062 -0.00097 -0.00035 1.84571 A8 1.84606 -0.00002 0.00061 -0.00106 -0.00045 1.84561 A9 1.84612 -0.00002 0.00063 -0.00108 -0.00045 1.84567 A10 1.97054 0.00001 -0.00052 0.00087 0.00034 1.97088 A11 1.97053 0.00001 -0.00053 0.00088 0.00035 1.97088 A12 1.97051 0.00002 -0.00052 0.00090 0.00038 1.97089 A13 1.84609 -0.00002 0.00061 -0.00104 -0.00043 1.84566 A14 1.84610 -0.00002 0.00062 -0.00107 -0.00045 1.84564 A15 1.84607 -0.00001 0.00061 -0.00099 -0.00038 1.84569 A16 1.97052 0.00001 -0.00052 0.00088 0.00036 1.97088 A17 1.97053 0.00001 -0.00052 0.00087 0.00034 1.97087 A18 1.97052 0.00001 -0.00052 0.00090 0.00037 1.97090 A19 1.84606 -0.00001 0.00059 -0.00097 -0.00038 1.84568 A20 1.84605 -0.00001 0.00061 -0.00100 -0.00039 1.84566 A21 1.84605 -0.00002 0.00062 -0.00105 -0.00043 1.84562 A22 1.97055 0.00001 -0.00051 0.00087 0.00036 1.97090 A23 1.97056 0.00001 -0.00052 0.00083 0.00031 1.97087 A24 1.97054 0.00001 -0.00052 0.00087 0.00035 1.97089 A25 1.84606 -0.00001 0.00062 -0.00099 -0.00037 1.84568 A26 1.84608 -0.00001 0.00062 -0.00103 -0.00041 1.84567 A27 1.84610 -0.00002 0.00061 -0.00105 -0.00044 1.84566 A28 1.97054 0.00001 -0.00051 0.00086 0.00035 1.97089 A29 1.97052 0.00001 -0.00053 0.00088 0.00035 1.97087 A30 1.97053 0.00001 -0.00053 0.00087 0.00034 1.97087 D1 3.14157 0.00000 0.00007 -0.00010 -0.00003 3.14154 D2 -1.04723 0.00000 0.00007 -0.00010 -0.00003 -1.04726 D3 1.04716 0.00000 0.00007 -0.00011 -0.00004 1.04712 D4 -1.04727 0.00000 0.00006 -0.00009 -0.00003 -1.04730 D5 1.04712 0.00000 0.00006 -0.00009 -0.00003 1.04709 D6 3.14150 0.00000 0.00006 -0.00010 -0.00004 3.14147 D7 1.04715 0.00000 0.00006 -0.00012 -0.00005 1.04710 D8 3.14154 0.00000 0.00006 -0.00011 -0.00005 3.14149 D9 -1.04726 0.00000 0.00006 -0.00012 -0.00006 -1.04732 D10 1.04704 0.00000 -0.00003 -0.00004 -0.00007 1.04697 D11 3.14144 0.00000 -0.00003 -0.00006 -0.00009 3.14135 D12 -1.04735 0.00000 -0.00003 -0.00004 -0.00007 -1.04743 D13 -1.04733 0.00000 -0.00003 0.00001 -0.00002 -1.04734 D14 1.04707 0.00000 -0.00002 -0.00001 -0.00003 1.04704 D15 3.14146 0.00000 -0.00003 0.00001 -0.00001 3.14145 D16 3.14148 0.00000 -0.00002 -0.00004 -0.00006 3.14142 D17 -1.04731 0.00000 -0.00001 -0.00006 -0.00007 -1.04738 D18 1.04708 0.00000 -0.00001 -0.00004 -0.00005 1.04703 D19 1.04717 0.00000 0.00000 0.00011 0.00011 1.04728 D20 3.14156 0.00000 0.00000 0.00015 0.00015 -3.14147 D21 -1.04724 0.00000 0.00001 0.00014 0.00015 -1.04709 D22 3.14155 0.00000 0.00001 0.00008 0.00009 -3.14155 D23 -1.04725 0.00000 0.00001 0.00011 0.00012 -1.04712 D24 1.04714 0.00000 0.00002 0.00011 0.00012 1.04726 D25 -1.04726 0.00000 0.00000 0.00014 0.00014 -1.04713 D26 1.04713 0.00000 0.00000 0.00017 0.00017 1.04730 D27 3.14152 0.00000 0.00000 0.00017 0.00017 -3.14150 D28 1.04723 0.00000 -0.00002 0.00021 0.00019 1.04742 D29 -3.14156 0.00000 0.00000 0.00021 0.00021 -3.14135 D30 -1.04715 0.00000 -0.00001 0.00020 0.00019 -1.04697 D31 -1.04720 0.00000 -0.00003 0.00022 0.00019 -1.04701 D32 1.04720 0.00000 -0.00002 0.00022 0.00020 1.04740 D33 -3.14158 0.00000 -0.00003 0.00021 0.00018 -3.14140 D34 -3.14154 0.00000 -0.00002 0.00015 0.00013 -3.14141 D35 -1.04715 0.00000 0.00000 0.00015 0.00014 -1.04700 D36 1.04726 0.00000 -0.00001 0.00013 0.00012 1.04738 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.003504 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-1.057451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.236529 0.311839 -0.000028 2 6 0 0.272861 1.032305 1.247914 3 1 0 -0.126418 2.055154 1.186008 4 1 0 -0.126858 0.467439 2.102682 5 1 0 1.370308 0.996407 1.186258 6 6 0 0.272768 -1.129198 0.000088 7 1 0 -0.126671 -1.586882 0.916847 8 1 0 -0.126867 -1.587077 -0.916483 9 1 0 1.370216 -1.057951 -0.000024 10 6 0 -1.764930 0.312006 -0.000092 11 1 0 -2.063330 1.370514 -0.000217 12 1 0 -2.063447 -0.217329 -0.916700 13 1 0 -2.063475 -0.217090 0.916651 14 6 0 0.273072 1.032211 -1.247929 15 1 0 1.370511 0.996233 -1.186148 16 1 0 -0.126589 0.467403 -2.102768 17 1 0 -0.126126 2.055088 -1.186057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528368 0.000000 3 H 2.111387 1.099762 0.000000 4 H 2.111309 1.099762 1.833339 0.000000 5 H 2.111358 1.099764 1.833339 1.833343 0.000000 6 C 1.528389 2.495830 3.421383 2.670178 2.670167 7 H 2.111366 2.670088 3.651969 2.372011 2.997818 8 H 2.111349 3.421339 4.205510 3.651902 3.652046 9 H 2.111387 2.670338 3.652124 2.998235 2.372267 10 C 1.528400 2.495784 2.670228 2.670037 3.421336 11 H 2.111396 2.670206 2.372233 2.997941 3.652060 12 H 2.111382 3.421326 3.652074 3.651842 4.205503 13 H 2.111350 2.670054 2.997973 2.371864 3.651867 14 C 1.528361 2.495843 2.670216 3.421331 2.670294 15 H 2.111364 2.670356 2.998206 3.652142 2.372406 16 H 2.111351 3.421366 3.651986 4.205450 3.652155 17 H 2.111343 2.670111 2.372065 3.651908 2.997999 6 7 8 9 10 6 C 0.000000 7 H 1.099760 0.000000 8 H 1.099756 1.833330 0.000000 9 H 1.099758 1.833327 1.833338 0.000000 10 C 2.495853 2.670289 2.670119 3.421391 0.000000 11 H 3.421391 3.652101 3.651955 4.205553 1.099764 12 H 2.670188 2.998111 2.372035 3.651983 1.099763 13 H 2.670218 2.372244 2.997948 3.652064 1.099769 14 C 2.495844 3.421358 2.670295 2.670163 2.495845 15 H 2.670141 3.651934 2.998058 2.372038 3.421386 16 H 2.670323 3.652144 2.372374 2.998110 2.670122 17 H 3.421365 4.205490 3.652127 3.651948 2.670304 11 12 13 14 15 11 H 0.000000 12 H 1.833355 0.000000 13 H 1.833340 1.833351 0.000000 14 C 2.670208 2.670278 3.421347 0.000000 15 H 3.652094 3.652041 4.205495 1.099766 0.000000 16 H 2.997882 2.372137 3.651979 1.099767 1.833347 17 H 2.372260 2.998274 3.652054 1.099757 1.833330 16 17 16 H 0.000000 17 H 1.833331 0.000000 Stoichiometry C4H12N(2) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 7 0 0.000030 -0.000012 -0.000012 2 6 0 -0.787204 0.085827 -1.307224 3 1 0 -1.254539 -0.900857 -1.439627 4 1 0 -1.521450 0.891431 -1.161070 5 1 0 -0.046882 0.317246 -2.086870 6 6 0 0.689382 1.337435 0.268320 7 1 0 -0.117996 2.081088 0.336086 8 1 0 1.233280 1.208170 1.215383 9 1 0 1.356736 1.506664 -0.589274 10 6 0 -0.954830 -0.320678 1.149521 11 1 0 -1.413867 -1.287238 0.895499 12 1 0 -0.329322 -0.367734 2.052850 13 1 0 -1.680766 0.505109 1.173691 14 6 0 1.052640 -1.102584 -0.110610 15 1 0 1.701992 -0.812317 -0.949401 16 1 0 1.578567 -1.111143 0.855213 17 1 0 0.494111 -2.030331 -0.302436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656936 4.5656529 4.5655446 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8274517249 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_ni3_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.860364 -0.224949 0.409535 -0.203603 Ang= -61.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 Keep R1 and R2 ints in memory in canonical form, NReq=85614580. 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(UB3LYP) = -214.247760572 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004775 0.000012923 0.000004172 2 6 0.000037987 0.000034942 0.000057274 3 1 0.000022174 -0.000068173 -0.000003748 4 1 0.000021871 0.000032427 -0.000050435 5 1 -0.000068783 0.000002114 -0.000000867 6 6 0.000022898 -0.000073242 0.000000068 7 1 0.000021985 0.000032711 -0.000055239 8 1 0.000022423 0.000031899 0.000052502 9 1 -0.000069796 0.000005819 -0.000000495 10 6 -0.000082958 -0.000005078 0.000005490 11 1 0.000026749 -0.000066334 0.000001180 12 1 0.000022901 0.000032034 0.000053687 13 1 0.000023703 0.000030123 -0.000061514 14 6 0.000018847 0.000029232 -0.000060798 15 1 -0.000068178 0.000000181 -0.000004321 16 1 0.000023216 0.000032990 0.000059685 17 1 0.000020185 -0.000064569 0.000003359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082958 RMS 0.000039824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073337 RMS 0.000026629 Search for a local minimum. Step number 5 out of a maximum of 92 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= -1.13D-05 DEPred=-1.06D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.56D-03 DXNew= 8.4853D-01 2.8687D-02 Trust test= 1.07D+00 RLast= 9.56D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05173 0.06724 0.06724 0.06724 Eigenvalues --- 0.06724 0.06724 0.06725 0.06725 0.06725 Eigenvalues --- 0.13151 0.14614 0.14615 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.23930 Eigenvalues --- 0.35740 0.35740 0.35742 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.03329818D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12618 -0.15057 0.02440 Iteration 1 RMS(Cart)= 0.00012916 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88820 0.00001 0.00021 -0.00008 0.00013 2.88833 R2 2.88824 0.00000 0.00022 -0.00010 0.00012 2.88835 R3 2.88826 0.00001 0.00022 -0.00008 0.00014 2.88840 R4 2.88818 0.00000 0.00022 -0.00011 0.00011 2.88829 R5 2.07825 -0.00007 -0.00018 -0.00005 -0.00023 2.07802 R6 2.07825 -0.00006 -0.00018 -0.00003 -0.00020 2.07805 R7 2.07825 -0.00007 -0.00018 -0.00004 -0.00022 2.07803 R8 2.07825 -0.00007 -0.00018 -0.00004 -0.00021 2.07803 R9 2.07824 -0.00007 -0.00018 -0.00003 -0.00021 2.07803 R10 2.07824 -0.00007 -0.00018 -0.00005 -0.00022 2.07802 R11 2.07825 -0.00007 -0.00017 -0.00005 -0.00022 2.07803 R12 2.07825 -0.00007 -0.00018 -0.00003 -0.00021 2.07804 R13 2.07826 -0.00007 -0.00018 -0.00006 -0.00023 2.07803 R14 2.07826 -0.00007 -0.00017 -0.00004 -0.00021 2.07804 R15 2.07826 -0.00007 -0.00017 -0.00006 -0.00023 2.07803 R16 2.07824 -0.00007 -0.00018 -0.00004 -0.00022 2.07802 A1 1.91063 0.00000 0.00000 0.00002 0.00001 1.91065 A2 1.91057 0.00001 -0.00001 0.00009 0.00008 1.91065 A3 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A4 1.91063 0.00000 0.00001 -0.00004 -0.00003 1.91060 A5 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91065 A6 1.91064 0.00000 0.00000 -0.00005 -0.00004 1.91060 A7 1.84571 -0.00001 -0.00009 -0.00001 -0.00010 1.84561 A8 1.84561 0.00000 -0.00010 0.00012 0.00001 1.84562 A9 1.84567 0.00000 -0.00010 0.00010 -0.00001 1.84566 A10 1.97088 0.00000 0.00008 -0.00007 0.00002 1.97090 A11 1.97088 0.00001 0.00008 -0.00006 0.00002 1.97090 A12 1.97089 0.00000 0.00009 -0.00004 0.00004 1.97093 A13 1.84566 -0.00001 -0.00010 0.00007 -0.00004 1.84562 A14 1.84564 0.00000 -0.00010 0.00008 -0.00002 1.84562 A15 1.84569 -0.00001 -0.00010 0.00000 -0.00009 1.84560 A16 1.97088 0.00001 0.00009 -0.00004 0.00004 1.97092 A17 1.97087 0.00001 0.00008 -0.00004 0.00005 1.97092 A18 1.97090 0.00001 0.00009 -0.00005 0.00004 1.97094 A19 1.84568 -0.00001 -0.00009 0.00002 -0.00007 1.84561 A20 1.84566 -0.00001 -0.00010 0.00005 -0.00005 1.84561 A21 1.84562 0.00000 -0.00010 0.00010 0.00000 1.84562 A22 1.97090 0.00001 0.00008 -0.00006 0.00002 1.97093 A23 1.97087 0.00001 0.00008 -0.00002 0.00006 1.97093 A24 1.97089 0.00000 0.00008 -0.00006 0.00002 1.97091 A25 1.84568 0.00000 -0.00009 0.00010 0.00001 1.84569 A26 1.84567 -0.00001 -0.00010 0.00005 -0.00005 1.84562 A27 1.84566 -0.00001 -0.00010 0.00003 -0.00007 1.84560 A28 1.97089 0.00000 0.00008 -0.00007 0.00001 1.97090 A29 1.97087 0.00001 0.00008 -0.00005 0.00004 1.97091 A30 1.97087 0.00001 0.00008 -0.00004 0.00004 1.97091 D1 3.14154 0.00000 -0.00001 -0.00003 -0.00004 3.14150 D2 -1.04726 0.00000 -0.00001 -0.00005 -0.00006 -1.04732 D3 1.04712 0.00000 -0.00001 0.00000 -0.00001 1.04711 D4 -1.04730 0.00000 -0.00001 -0.00001 -0.00002 -1.04732 D5 1.04709 0.00000 -0.00001 -0.00003 -0.00004 1.04705 D6 3.14147 0.00000 -0.00001 0.00002 0.00001 3.14148 D7 1.04710 0.00000 -0.00001 -0.00002 -0.00003 1.04706 D8 3.14149 0.00000 -0.00001 -0.00004 -0.00005 3.14143 D9 -1.04732 0.00000 -0.00001 0.00001 0.00000 -1.04733 D10 1.04697 0.00000 -0.00001 0.00013 0.00012 1.04709 D11 3.14135 0.00000 -0.00001 0.00015 0.00014 3.14149 D12 -1.04743 0.00000 -0.00001 0.00014 0.00013 -1.04730 D13 -1.04734 0.00000 0.00000 0.00003 0.00003 -1.04731 D14 1.04704 0.00000 0.00000 0.00005 0.00005 1.04709 D15 3.14145 0.00000 0.00000 0.00004 0.00004 3.14149 D16 3.14142 0.00000 -0.00001 0.00012 0.00011 3.14154 D17 -1.04738 0.00000 -0.00001 0.00014 0.00013 -1.04725 D18 1.04703 0.00000 -0.00001 0.00013 0.00012 1.04715 D19 1.04728 0.00000 0.00001 -0.00022 -0.00020 1.04708 D20 -3.14147 0.00000 0.00002 -0.00025 -0.00023 3.14148 D21 -1.04709 0.00000 0.00002 -0.00025 -0.00023 -1.04732 D22 -3.14155 0.00000 0.00001 -0.00016 -0.00015 3.14148 D23 -1.04712 0.00000 0.00001 -0.00020 -0.00019 -1.04731 D24 1.04726 0.00000 0.00001 -0.00020 -0.00019 1.04708 D25 -1.04713 0.00000 0.00002 -0.00023 -0.00021 -1.04734 D26 1.04730 0.00000 0.00002 -0.00027 -0.00024 1.04706 D27 -3.14150 0.00000 0.00002 -0.00027 -0.00024 3.14144 D28 1.04742 0.00000 0.00003 0.00001 0.00003 1.04746 D29 -3.14135 0.00000 0.00003 0.00000 0.00003 -3.14132 D30 -1.04697 0.00000 0.00002 -0.00001 0.00002 -1.04695 D31 -1.04701 0.00000 0.00003 0.00000 0.00002 -1.04698 D32 1.04740 0.00000 0.00003 -0.00001 0.00002 1.04743 D33 -3.14140 0.00000 0.00003 -0.00001 0.00001 -3.14139 D34 -3.14141 0.00000 0.00002 0.00008 0.00010 -3.14132 D35 -1.04700 0.00000 0.00002 0.00008 0.00009 -1.04691 D36 1.04738 0.00000 0.00002 0.00007 0.00008 1.04746 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-9.518273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5284 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5284 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5284 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5284 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0998 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0998 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0998 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0998 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0998 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0998 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0998 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0998 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0998 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0998 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0998 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0998 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4711 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4675 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4735 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4709 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4724 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4719 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.7513 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.7455 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.749 -DE/DX = 0.0 ! ! A10 A(3,2,4) 112.9233 -DE/DX = 0.0 ! ! A11 A(3,2,5) 112.9232 -DE/DX = 0.0 ! ! A12 A(4,2,5) 112.9235 -DE/DX = 0.0 ! ! A13 A(1,6,7) 105.7485 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7474 -DE/DX = 0.0 ! ! A15 A(1,6,9) 105.7502 -DE/DX = 0.0 ! ! A16 A(7,6,8) 112.9231 -DE/DX = 0.0 ! ! A17 A(7,6,9) 112.9227 -DE/DX = 0.0 ! ! A18 A(8,6,9) 112.924 -DE/DX = 0.0 ! ! A19 A(1,10,11) 105.7498 -DE/DX = 0.0 ! ! A20 A(1,10,12) 105.7488 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.7461 -DE/DX = 0.0 ! ! A22 A(11,10,12) 112.9245 -DE/DX = 0.0 ! ! A23 A(11,10,13) 112.9227 -DE/DX = 0.0 ! ! A24 A(12,10,13) 112.9238 -DE/DX = 0.0 ! ! A25 A(1,14,15) 105.7498 -DE/DX = 0.0 ! ! A26 A(1,14,16) 105.7488 -DE/DX = 0.0 ! ! A27 A(1,14,17) 105.7488 -DE/DX = 0.0 ! ! A28 A(15,14,16) 112.9235 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.9226 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.9226 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9969 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0033 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9956 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0058 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 59.994 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.9929 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.9942 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.9939 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0072 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9869 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.986 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.013 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0083 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.9907 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9917 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.9903 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0106 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 59.9904 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0049 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0069 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -59.9937 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0023 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.9957 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0037 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.996 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.006 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0054 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.013 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -179.9862 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -59.9869 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -59.989 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0118 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -179.9888 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -179.9898 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -59.9889 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.236529 0.311839 -0.000028 2 6 0 0.272861 1.032305 1.247914 3 1 0 -0.126418 2.055154 1.186008 4 1 0 -0.126858 0.467439 2.102682 5 1 0 1.370308 0.996407 1.186258 6 6 0 0.272768 -1.129198 0.000088 7 1 0 -0.126671 -1.586882 0.916847 8 1 0 -0.126867 -1.587077 -0.916483 9 1 0 1.370216 -1.057951 -0.000024 10 6 0 -1.764930 0.312006 -0.000092 11 1 0 -2.063330 1.370514 -0.000217 12 1 0 -2.063447 -0.217329 -0.916700 13 1 0 -2.063475 -0.217090 0.916651 14 6 0 0.273072 1.032211 -1.247929 15 1 0 1.370511 0.996233 -1.186148 16 1 0 -0.126589 0.467403 -2.102768 17 1 0 -0.126126 2.055088 -1.186057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528368 0.000000 3 H 2.111387 1.099762 0.000000 4 H 2.111309 1.099762 1.833339 0.000000 5 H 2.111358 1.099764 1.833339 1.833343 0.000000 6 C 1.528389 2.495830 3.421383 2.670178 2.670167 7 H 2.111366 2.670088 3.651969 2.372011 2.997818 8 H 2.111349 3.421339 4.205510 3.651902 3.652046 9 H 2.111387 2.670338 3.652124 2.998235 2.372267 10 C 1.528400 2.495784 2.670228 2.670037 3.421336 11 H 2.111396 2.670206 2.372233 2.997941 3.652060 12 H 2.111382 3.421326 3.652074 3.651842 4.205503 13 H 2.111350 2.670054 2.997973 2.371864 3.651867 14 C 1.528361 2.495843 2.670216 3.421331 2.670294 15 H 2.111364 2.670356 2.998206 3.652142 2.372406 16 H 2.111351 3.421366 3.651986 4.205450 3.652155 17 H 2.111343 2.670111 2.372065 3.651908 2.997999 6 7 8 9 10 6 C 0.000000 7 H 1.099760 0.000000 8 H 1.099756 1.833330 0.000000 9 H 1.099758 1.833327 1.833338 0.000000 10 C 2.495853 2.670289 2.670119 3.421391 0.000000 11 H 3.421391 3.652101 3.651955 4.205553 1.099764 12 H 2.670188 2.998111 2.372035 3.651983 1.099763 13 H 2.670218 2.372244 2.997948 3.652064 1.099769 14 C 2.495844 3.421358 2.670295 2.670163 2.495845 15 H 2.670141 3.651934 2.998058 2.372038 3.421386 16 H 2.670323 3.652144 2.372374 2.998110 2.670122 17 H 3.421365 4.205490 3.652127 3.651948 2.670304 11 12 13 14 15 11 H 0.000000 12 H 1.833355 0.000000 13 H 1.833340 1.833351 0.000000 14 C 2.670208 2.670278 3.421347 0.000000 15 H 3.652094 3.652041 4.205495 1.099766 0.000000 16 H 2.997882 2.372137 3.651979 1.099767 1.833347 17 H 2.372260 2.998274 3.652054 1.099757 1.833330 16 17 16 H 0.000000 17 H 1.833331 0.000000 Stoichiometry C4H12N(2) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 7 0 0.000030 -0.000012 -0.000012 2 6 0 -0.787204 0.085827 -1.307224 3 1 0 -1.254539 -0.900857 -1.439627 4 1 0 -1.521450 0.891431 -1.161070 5 1 0 -0.046882 0.317246 -2.086870 6 6 0 0.689382 1.337435 0.268320 7 1 0 -0.117996 2.081088 0.336086 8 1 0 1.233280 1.208170 1.215383 9 1 0 1.356736 1.506664 -0.589274 10 6 0 -0.954830 -0.320678 1.149521 11 1 0 -1.413867 -1.287238 0.895499 12 1 0 -0.329322 -0.367734 2.052850 13 1 0 -1.680766 0.505109 1.173691 14 6 0 1.052640 -1.102584 -0.110610 15 1 0 1.701992 -0.812317 -0.949401 16 1 0 1.578567 -1.111143 0.855213 17 1 0 0.494111 -2.030331 -0.302436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656936 4.5656529 4.5655446 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.42785 -10.21074 -10.21074 -10.21074 -10.21072 Alpha occ. eigenvalues -- -0.97676 -0.71720 -0.71720 -0.71719 -0.60007 Alpha occ. eigenvalues -- -0.49000 -0.49000 -0.49000 -0.42257 -0.42257 Alpha occ. eigenvalues -- -0.38161 -0.38161 -0.38161 -0.37522 -0.37521 Alpha occ. eigenvalues -- -0.37521 -0.00101 Alpha virt. eigenvalues -- 0.10891 0.10891 0.10891 0.11340 0.15231 Alpha virt. eigenvalues -- 0.15231 0.15231 0.16907 0.16908 0.16908 Alpha virt. eigenvalues -- 0.17865 0.17865 0.21813 0.21813 0.21813 Alpha virt. eigenvalues -- 0.48677 0.48677 0.48678 0.48753 0.48753 Alpha virt. eigenvalues -- 0.55205 0.61958 0.61958 0.61959 0.75352 Alpha virt. eigenvalues -- 0.75353 0.75354 0.79948 0.79949 0.79951 Alpha virt. eigenvalues -- 0.85982 0.87035 0.87035 0.87036 0.90895 Alpha virt. eigenvalues -- 0.91468 0.91468 0.91469 0.92467 0.92467 Alpha virt. eigenvalues -- 0.95880 0.95881 0.95881 1.23623 1.23624 Alpha virt. eigenvalues -- 1.48137 1.48140 1.48142 1.51127 1.51128 Alpha virt. eigenvalues -- 1.51128 1.78197 1.81369 1.81371 1.81372 Alpha virt. eigenvalues -- 1.87605 1.87605 1.91517 1.91517 1.91520 Alpha virt. eigenvalues -- 1.99668 1.99668 1.99669 2.02106 2.03101 Alpha virt. eigenvalues -- 2.03102 2.03105 2.07301 2.07302 2.07302 Alpha virt. eigenvalues -- 2.07736 2.07737 2.10916 2.30580 2.30581 Alpha virt. eigenvalues -- 2.30582 2.44202 2.44202 2.44203 2.58619 Alpha virt. eigenvalues -- 2.58620 2.58621 2.59016 2.62822 2.62822 Alpha virt. eigenvalues -- 2.65761 2.65761 2.65762 2.82445 2.82446 Alpha virt. eigenvalues -- 2.82446 2.88461 2.88462 2.91038 2.91039 Alpha virt. eigenvalues -- 2.91040 3.14962 3.23019 3.23019 3.23020 Alpha virt. eigenvalues -- 3.37879 3.37880 3.37880 3.42547 3.42547 Alpha virt. eigenvalues -- 3.42548 3.47377 3.47377 4.14262 4.51219 Alpha virt. eigenvalues -- 4.52519 4.52520 4.52521 Beta occ. eigenvalues -- -14.42536 -10.20874 -10.20874 -10.20874 -10.20872 Beta occ. eigenvalues -- -0.97402 -0.71311 -0.71311 -0.71310 -0.59071 Beta occ. eigenvalues -- -0.48375 -0.48375 -0.48375 -0.42036 -0.42036 Beta occ. eigenvalues -- -0.37954 -0.37954 -0.37953 -0.37007 -0.37007 Beta occ. eigenvalues -- -0.37006 Beta virt. eigenvalues -- 0.05398 0.11758 0.11758 0.11758 0.11805 Beta virt. eigenvalues -- 0.15836 0.15836 0.15836 0.18139 0.18139 Beta virt. eigenvalues -- 0.18262 0.18262 0.18263 0.22200 0.22200 Beta virt. eigenvalues -- 0.22200 0.49117 0.49118 0.49217 0.49217 Beta virt. eigenvalues -- 0.49218 0.55897 0.62315 0.62315 0.62316 Beta virt. eigenvalues -- 0.75632 0.75633 0.75634 0.80019 0.80020 Beta virt. eigenvalues -- 0.80022 0.86669 0.87140 0.87141 0.87141 Beta virt. eigenvalues -- 0.91562 0.91885 0.91886 0.91887 0.92616 Beta virt. eigenvalues -- 0.92616 0.96622 0.96623 0.96623 1.24031 Beta virt. eigenvalues -- 1.24032 1.48340 1.48343 1.48345 1.51713 Beta virt. eigenvalues -- 1.51714 1.51714 1.78445 1.81820 1.81821 Beta virt. eigenvalues -- 1.81823 1.87749 1.87749 1.91684 1.91685 Beta virt. eigenvalues -- 1.91688 1.99826 1.99827 1.99827 2.02209 Beta virt. eigenvalues -- 2.03616 2.03617 2.03619 2.07460 2.07460 Beta virt. eigenvalues -- 2.07461 2.08077 2.08078 2.11583 2.30860 Beta virt. eigenvalues -- 2.30861 2.30861 2.44433 2.44433 2.44434 Beta virt. eigenvalues -- 2.59175 2.59176 2.59176 2.59708 2.62933 Beta virt. eigenvalues -- 2.62933 2.66110 2.66111 2.66112 2.82700 Beta virt. eigenvalues -- 2.82700 2.82700 2.88878 2.88879 2.91463 Beta virt. eigenvalues -- 2.91464 2.91464 3.15240 3.23338 3.23338 Beta virt. eigenvalues -- 3.23339 3.38143 3.38144 3.38144 3.42826 Beta virt. eigenvalues -- 3.42826 3.42827 3.47698 3.47699 4.14543 Beta virt. eigenvalues -- 4.51645 4.52960 4.52961 4.52962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.506494 0.268467 -0.106718 -0.106749 -0.106724 0.268444 2 C 0.268467 5.485123 0.187866 0.187813 0.187872 -0.048089 3 H -0.106718 0.187866 0.701831 0.026793 0.026781 0.008551 4 H -0.106749 0.187813 0.026793 0.701889 0.026793 -0.008013 5 H -0.106724 0.187872 0.026781 0.026793 0.701841 -0.008010 6 C 0.268444 -0.048089 0.008551 -0.008013 -0.008010 5.485095 7 H -0.106734 -0.008023 0.002923 0.031909 0.009885 0.187850 8 H -0.106735 0.008551 0.000564 0.002923 0.002922 0.187858 9 H -0.106718 -0.008009 0.002921 0.009879 0.031889 0.187877 10 C 0.268435 -0.048092 -0.008009 -0.008020 0.008552 -0.048083 11 H -0.106721 -0.008014 0.031891 0.009884 0.002921 0.008550 12 H -0.106730 0.008550 0.002922 0.002924 0.000564 -0.008014 13 H -0.106741 -0.008025 0.009883 0.031917 0.002923 -0.008011 14 C 0.268475 -0.048096 -0.008016 0.008552 -0.008008 -0.048090 15 H -0.106722 -0.008002 0.009878 0.002922 0.031884 -0.008013 16 H -0.106735 0.008552 0.002922 0.000565 0.002921 -0.008005 17 H -0.106729 -0.008014 0.031902 0.002923 0.009882 0.008552 7 8 9 10 11 12 1 N -0.106734 -0.106735 -0.106718 0.268435 -0.106721 -0.106730 2 C -0.008023 0.008551 -0.008009 -0.048092 -0.008014 0.008550 3 H 0.002923 0.000564 0.002921 -0.008009 0.031891 0.002922 4 H 0.031909 0.002923 0.009879 -0.008020 0.009884 0.002924 5 H 0.009885 0.002922 0.031889 0.008552 0.002921 0.000564 6 C 0.187850 0.187858 0.187877 -0.048083 0.008550 -0.008014 7 H 0.701853 0.026792 0.026786 -0.008010 0.002921 0.009881 8 H 0.026792 0.701851 0.026785 -0.008016 0.002922 0.031904 9 H 0.026786 0.026785 0.701823 0.008551 0.000564 0.002922 10 C -0.008010 -0.008016 0.008551 5.485131 0.187880 0.187860 11 H 0.002921 0.002922 0.000564 0.187880 0.701826 0.026784 12 H 0.009881 0.031904 0.002922 0.187860 0.026784 0.701841 13 H 0.031896 0.009884 0.002922 0.187840 0.026788 0.026793 14 C 0.008550 -0.008010 -0.008017 -0.048095 -0.008015 -0.008014 15 H 0.002923 0.009881 0.031901 0.008552 0.002921 0.002922 16 H 0.002922 0.031890 0.009881 -0.008012 0.009885 0.031901 17 H 0.000564 0.002921 0.002923 -0.008003 0.031892 0.009878 13 14 15 16 17 1 N -0.106741 0.268475 -0.106722 -0.106735 -0.106729 2 C -0.008025 -0.048096 -0.008002 0.008552 -0.008014 3 H 0.009883 -0.008016 0.009878 0.002922 0.031902 4 H 0.031917 0.008552 0.002922 0.000565 0.002923 5 H 0.002923 -0.008008 0.031884 0.002921 0.009882 6 C -0.008011 -0.048090 -0.008013 -0.008005 0.008552 7 H 0.031896 0.008550 0.002923 0.002922 0.000564 8 H 0.009884 -0.008010 0.009881 0.031890 0.002921 9 H 0.002922 -0.008017 0.031901 0.009881 0.002923 10 C 0.187840 -0.048095 0.008552 -0.008012 -0.008003 11 H 0.026788 -0.008015 0.002921 0.009885 0.031892 12 H 0.026793 -0.008014 0.002922 0.031901 0.009878 13 H 0.701865 0.008550 0.000564 0.002923 0.002922 14 C 0.008550 5.485118 0.187862 0.187832 0.187845 15 H 0.000564 0.187862 0.701838 0.026790 0.026786 16 H 0.002923 0.187832 0.026790 0.701871 0.026794 17 H 0.002922 0.187845 0.026786 0.026794 0.701854 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.785719 0.010256 -0.072462 -0.072487 -0.072463 0.010229 2 C 0.010256 0.715118 -0.202427 -0.202482 -0.202418 -0.005482 3 H -0.072462 -0.202427 0.145708 0.051357 0.051347 0.004294 4 H -0.072487 -0.202482 0.051357 0.145771 0.051357 -0.004550 5 H -0.072463 -0.202418 0.051347 0.051357 0.145706 -0.004549 6 C 0.010229 -0.005482 0.004294 -0.004550 -0.004549 0.715100 7 H -0.072476 -0.004560 0.002923 0.028051 0.010274 -0.202443 8 H -0.072475 0.004293 0.000829 0.002923 0.002922 -0.202435 9 H -0.072462 -0.004548 0.002921 0.010268 0.028033 -0.202414 10 C 0.010225 -0.005480 -0.004547 -0.004555 0.004294 -0.005480 11 H -0.072464 -0.004553 0.028034 0.010273 0.002922 0.004293 12 H -0.072471 0.004293 0.002922 0.002924 0.000829 -0.004551 13 H -0.072481 -0.004562 0.010272 0.028058 0.002923 -0.004551 14 C 0.010267 -0.005488 -0.004553 0.004294 -0.004549 -0.005485 15 H -0.072463 -0.004542 0.010267 0.002922 0.028028 -0.004550 16 H -0.072476 0.004294 0.002923 0.000830 0.002921 -0.004545 17 H -0.072471 -0.004550 0.028044 0.002923 0.010271 0.004295 7 8 9 10 11 12 1 N -0.072476 -0.072475 -0.072462 0.010225 -0.072464 -0.072471 2 C -0.004560 0.004293 -0.004548 -0.005480 -0.004553 0.004293 3 H 0.002923 0.000829 0.002921 -0.004547 0.028034 0.002922 4 H 0.028051 0.002923 0.010268 -0.004555 0.010273 0.002924 5 H 0.010274 0.002922 0.028033 0.004294 0.002922 0.000829 6 C -0.202443 -0.202435 -0.202414 -0.005480 0.004293 -0.004551 7 H 0.145736 0.051356 0.051351 -0.004549 0.002922 0.010270 8 H 0.051356 0.145729 0.051350 -0.004553 0.002922 0.028046 9 H 0.051351 0.051350 0.145701 0.004293 0.000829 0.002922 10 C -0.004549 -0.004553 0.004293 0.715117 -0.202411 -0.202430 11 H 0.002922 0.002922 0.000829 -0.202411 0.145703 0.051348 12 H 0.010270 0.028046 0.002922 -0.202430 0.051348 0.145722 13 H 0.028040 0.010273 0.002922 -0.202452 0.051352 0.051355 14 C 0.004293 -0.004550 -0.004554 -0.005484 -0.004555 -0.004553 15 H 0.002923 0.010270 0.028042 0.004295 0.002921 0.002922 16 H 0.002922 0.028035 0.010270 -0.004549 0.010274 0.028044 17 H 0.000829 0.002922 0.002923 -0.004542 0.028035 0.010267 13 14 15 16 17 1 N -0.072481 0.010267 -0.072463 -0.072476 -0.072471 2 C -0.004562 -0.005488 -0.004542 0.004294 -0.004550 3 H 0.010272 -0.004553 0.010267 0.002923 0.028044 4 H 0.028058 0.004294 0.002922 0.000830 0.002923 5 H 0.002923 -0.004549 0.028028 0.002921 0.010271 6 C -0.004551 -0.005485 -0.004550 -0.004545 0.004295 7 H 0.028040 0.004293 0.002923 0.002922 0.000829 8 H 0.010273 -0.004550 0.010270 0.028035 0.002922 9 H 0.002922 -0.004554 0.028042 0.010270 0.002923 10 C -0.202452 -0.005484 0.004295 -0.004549 -0.004542 11 H 0.051352 -0.004555 0.002921 0.010274 0.028035 12 H 0.051355 -0.004553 0.002922 0.028044 0.010267 13 H 0.145748 0.004293 0.000829 0.002923 0.002922 14 C 0.004293 0.715108 -0.202429 -0.202461 -0.202449 15 H 0.000829 -0.202429 0.145711 0.051354 0.051352 16 H 0.002923 -0.202461 0.051354 0.145750 0.051358 17 H 0.002922 -0.202449 0.051352 0.051358 0.145731 Mulliken charges and spin densities: 1 2 1 N -0.299558 -0.042956 2 C -0.150431 0.087162 3 H 0.075114 0.057851 4 H 0.075096 0.057876 5 H 0.075110 0.057848 6 C -0.150449 0.087177 7 H 0.075111 0.057860 8 H 0.075111 0.057857 9 H 0.075120 0.057847 10 C -0.150463 0.087189 11 H 0.075120 0.057846 12 H 0.075112 0.057856 13 H 0.075106 0.057866 14 C -0.150422 0.087146 15 H 0.075113 0.057852 16 H 0.075103 0.057865 17 H 0.075107 0.057859 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.299558 -0.042956 2 C 0.074889 0.260736 6 C 0.074893 0.260741 10 C 0.074875 0.260757 14 C 0.074901 0.260722 Electronic spatial extent (au): = 474.0213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1170 YY= -37.1169 ZZ= -37.1171 XY= 0.0004 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0001 ZZ= -0.0001 XY= 0.0004 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0099 YYY= 0.0681 ZZZ= -0.0472 XYY= 0.1624 XXY= -0.0561 XXZ= 0.0158 XZZ= -0.1706 YZZ= -0.0132 YYZ= 0.0303 XYZ= 0.0546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.9198 YYYY= -228.4063 ZZZZ= -228.4103 XXXY= -0.4549 XXXZ= -0.3032 YYYX= 0.2024 YYYZ= 0.5616 ZZZX= 0.2395 ZZZY= -0.4867 XXYY= -75.5881 XXZZ= -75.5757 YYZZ= -77.0838 XXYZ= -0.0747 YYXZ= 0.0625 ZZXY= 0.2560 N-N= 2.118274517249D+02 E-N=-9.181054085179D+02 KE= 2.122546081054D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.41399 133.76354 47.73016 44.61872 2 C(13) 0.11354 127.63676 45.54397 42.57504 3 H(1) -0.00144 -6.45213 -2.30228 -2.15220 4 H(1) -0.00144 -6.44767 -2.30069 -2.15071 5 H(1) -0.00144 -6.45042 -2.30167 -2.15163 6 C(13) 0.11352 127.61274 45.53540 42.56703 7 H(1) -0.00144 -6.44996 -2.30151 -2.15147 8 H(1) -0.00144 -6.44990 -2.30148 -2.15145 9 H(1) -0.00144 -6.45298 -2.30258 -2.15248 10 C(13) 0.11352 127.61885 45.53758 42.56907 11 H(1) -0.00144 -6.45170 -2.30213 -2.15206 12 H(1) -0.00144 -6.45143 -2.30203 -2.15197 13 H(1) -0.00144 -6.44895 -2.30114 -2.15114 14 C(13) 0.11354 127.63921 45.54484 42.57586 15 H(1) -0.00144 -6.45148 -2.30205 -2.15198 16 H(1) -0.00144 -6.44767 -2.30069 -2.15071 17 H(1) -0.00144 -6.45039 -2.30166 -2.15162 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000002 0.000002 -0.000003 2 Atom -0.011555 -0.056154 0.067709 3 Atom -0.012393 0.016787 -0.004394 4 Atom -0.008974 0.003321 0.005654 5 Atom 0.022964 -0.012331 -0.010634 6 Atom -0.022100 0.073552 -0.051452 7 Atom 0.024097 -0.010913 -0.013184 8 Atom -0.011491 0.005643 0.005848 9 Atom -0.009545 -0.004912 0.014457 10 Atom 0.009693 -0.049223 0.039529 11 Atom -0.012278 0.005630 0.006648 12 Atom 0.021143 -0.012930 -0.008213 13 Atom -0.010207 0.014112 -0.003905 14 Atom 0.023975 0.031819 -0.055794 15 Atom -0.011430 0.007159 0.004271 16 Atom -0.012025 -0.004235 0.016260 17 Atom 0.020137 -0.007330 -0.012807 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000007 0.000004 0.000001 2 Atom -0.004928 0.074934 -0.008185 3 Atom 0.002586 -0.000040 -0.014584 4 Atom -0.007891 -0.006640 0.016695 5 Atom 0.005985 -0.003693 -0.000975 6 Atom 0.067130 0.013470 0.026137 7 Atom -0.002274 0.002187 0.000251 8 Atom -0.003594 0.005232 -0.017533 9 Atom -0.003424 -0.009284 0.013664 10 Atom 0.022289 -0.079936 -0.026831 11 Atom 0.000428 -0.001262 0.018212 12 Atom 0.003648 0.009607 0.000629 13 Atom -0.007163 0.002722 -0.015129 14 Atom -0.084489 -0.008474 0.008875 15 Atom 0.002013 -0.003418 -0.018189 16 Atom -0.001060 0.000520 0.015224 17 Atom 0.010746 0.004071 0.001736 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.6188 0.4989 -0.6068 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.2941 0.5692 0.7678 Bcc 0.0000 0.000 0.000 0.000 0.7285 -0.6536 0.2055 Baa -0.0567 -7.608 -2.715 -2.538 -0.5306 0.7627 0.3698 2 C(13) Bbb -0.0567 -7.607 -2.714 -2.538 0.6731 0.6443 -0.3631 Bcc 0.1134 15.215 5.429 5.075 0.5152 -0.0563 0.8552 Baa -0.0134 -7.136 -2.546 -2.380 0.8044 -0.3131 -0.5049 3 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.5907 0.3313 0.7357 Bcc 0.0244 13.001 4.639 4.337 0.0631 0.8901 -0.4514 Baa -0.0134 -7.136 -2.546 -2.380 0.6587 0.6644 -0.3531 4 H(1) Bbb -0.0110 -5.867 -2.093 -1.957 0.6926 -0.3522 0.6294 Bcc 0.0244 13.003 4.640 4.337 -0.2938 0.6592 0.6922 Baa -0.0134 -7.135 -2.546 -2.380 -0.1456 0.9776 0.1518 5 H(1) Bbb -0.0110 -5.864 -2.093 -1.956 0.1303 -0.1332 0.9825 Bcc 0.0244 13.000 4.639 4.336 0.9807 0.1628 -0.1080 Baa -0.0567 -7.608 -2.715 -2.538 0.7712 -0.4811 0.4168 6 C(13) Bbb -0.0567 -7.608 -2.715 -2.538 -0.4492 0.0525 0.8919 Bcc 0.1134 15.217 5.430 5.076 0.4510 0.8751 0.1756 Baa -0.0134 -7.136 -2.546 -2.380 -0.0673 -0.1626 0.9844 7 H(1) Bbb -0.0110 -5.866 -2.093 -1.957 0.0534 0.9846 0.1663 Bcc 0.0244 13.002 4.639 4.337 0.9963 -0.0638 0.0576 Baa -0.0134 -7.136 -2.546 -2.380 0.8043 -0.3134 -0.5048 8 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.5688 0.6517 0.5017 Bcc 0.0244 13.001 4.639 4.337 0.1717 -0.6907 0.7024 Baa -0.0134 -7.136 -2.546 -2.380 0.7370 -0.4762 0.4796 9 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6159 0.7655 -0.1863 Bcc 0.0244 13.001 4.639 4.337 -0.2784 0.4327 0.8575 Baa -0.0567 -7.609 -2.715 -2.538 -0.6509 0.6720 -0.3533 10 C(13) Bbb -0.0567 -7.609 -2.715 -2.538 0.4313 0.7103 0.5563 Bcc 0.1134 15.218 5.430 5.076 -0.6248 -0.2097 0.7521 Baa -0.0134 -7.136 -2.546 -2.380 0.7372 -0.4760 0.4794 11 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6754 0.5367 -0.5057 Bcc 0.0244 13.001 4.639 4.337 -0.0166 0.6967 0.7172 Baa -0.0134 -7.137 -2.547 -2.381 -0.1456 0.9776 0.1518 12 H(1) Bbb -0.0110 -5.866 -2.093 -1.957 -0.2620 -0.1861 0.9470 Bcc 0.0244 13.003 4.640 4.337 0.9540 0.0981 0.2832 Baa -0.0134 -7.137 -2.547 -2.381 0.5916 0.5016 0.6312 13 H(1) Bbb -0.0110 -5.866 -2.093 -1.957 0.7773 -0.1469 -0.6117 Bcc 0.0244 13.003 4.640 4.337 -0.2141 0.8526 -0.4768 Baa -0.0567 -7.607 -2.714 -2.537 0.4354 0.3317 0.8369 14 C(13) Bbb -0.0567 -7.606 -2.714 -2.537 0.5798 0.6079 -0.5425 Bcc 0.1134 15.213 5.428 5.074 -0.6887 0.7214 0.0724 Baa -0.0134 -7.135 -2.546 -2.380 0.5915 0.5014 0.6315 15 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.7994 -0.4672 -0.3778 Bcc 0.0244 13.000 4.639 4.336 0.1056 0.7282 -0.6772 Baa -0.0134 -7.135 -2.546 -2.380 0.6589 0.6644 -0.3529 16 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.7523 -0.5812 0.3103 Bcc 0.0244 13.000 4.639 4.336 -0.0011 0.4699 0.8827 Baa -0.0134 -7.135 -2.546 -2.380 -0.0673 -0.1631 0.9843 17 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.3388 0.9317 0.1313 Bcc 0.0244 13.000 4.639 4.336 0.9385 0.3246 0.1179 --------------------------------------------------------------------------------- ******************************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: [N(CH3)4]+ optimisation Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99954 2 N 1 S Val( 2S) 1.34645 3 N 1 S Ryd( 3S) 0.00437 4 N 1 S Ryd( 4S) 0.00007 5 N 1 px Val( 2p) 1.32889 6 N 1 px Ryd( 3p) 0.00025 7 N 1 py Val( 2p) 1.32889 8 N 1 py Ryd( 3p) 0.00025 9 N 1 pz Val( 2p) 1.32890 10 N 1 pz Ryd( 3p) 0.00025 11 N 1 dxy Ryd( 3d) 0.00100 12 N 1 dxz Ryd( 3d) 0.00100 13 N 1 dyz Ryd( 3d) 0.00069 14 N 1 dx2y2 Ryd( 3d) 0.00075 15 N 1 dz2 Ryd( 3d) 0.00091 16 C 2 S Cor( 1S) 1.99949 17 C 2 S Val( 2S) 1.13346 18 C 2 S Ryd( 3S) 0.00146 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.15095 21 C 2 px Ryd( 3p) 0.00493 22 C 2 py Val( 2p) 1.25894 23 C 2 py Ryd( 3p) 0.00233 24 C 2 pz Val( 2p) 0.95889 25 C 2 pz Ryd( 3p) 0.00957 26 C 2 dxy Ryd( 3d) 0.00081 27 C 2 dxz Ryd( 3d) 0.00135 28 C 2 dyz Ryd( 3d) 0.00026 29 C 2 dx2y2 Ryd( 3d) 0.00049 30 C 2 dz2 Ryd( 3d) 0.00093 31 H 3 S Val( 1S) 0.77989 32 H 3 S Ryd( 2S) 0.01641 33 H 3 px Ryd( 2p) 0.00012 34 H 3 py Ryd( 2p) 0.00032 35 H 3 pz Ryd( 2p) 0.00010 36 H 4 S Val( 1S) 0.77991 37 H 4 S Ryd( 2S) 0.01642 38 H 4 px Ryd( 2p) 0.00021 39 H 4 py Ryd( 2p) 0.00023 40 H 4 pz Ryd( 2p) 0.00011 41 H 5 S Val( 1S) 0.77989 42 H 5 S Ryd( 2S) 0.01641 43 H 5 px Ryd( 2p) 0.00023 44 H 5 py Ryd( 2p) 0.00007 45 H 5 pz Ryd( 2p) 0.00025 46 C 6 S Cor( 1S) 1.99949 47 C 6 S Val( 2S) 1.13346 48 C 6 S Ryd( 3S) 0.00145 49 C 6 S Ryd( 4S) 0.00004 50 C 6 px Val( 2p) 1.17644 51 C 6 px Ryd( 3p) 0.00432 52 C 6 py Val( 2p) 0.94480 53 C 6 py Ryd( 3p) 0.00991 54 C 6 pz Val( 2p) 1.24754 55 C 6 pz Ryd( 3p) 0.00260 56 C 6 dxy Ryd( 3d) 0.00122 57 C 6 dxz Ryd( 3d) 0.00084 58 C 6 dyz Ryd( 3d) 0.00033 59 C 6 dx2y2 Ryd( 3d) 0.00058 60 C 6 dz2 Ryd( 3d) 0.00088 61 H 7 S Val( 1S) 0.77990 62 H 7 S Ryd( 2S) 0.01641 63 H 7 px Ryd( 2p) 0.00025 64 H 7 py Ryd( 2p) 0.00024 65 H 7 pz Ryd( 2p) 0.00005 66 H 8 S Val( 1S) 0.77990 67 H 8 S Ryd( 2S) 0.01641 68 H 8 px Ryd( 2p) 0.00014 69 H 8 py Ryd( 2p) 0.00011 70 H 8 pz Ryd( 2p) 0.00029 71 H 9 S Val( 1S) 0.77989 72 H 9 S Ryd( 2S) 0.01641 73 H 9 px Ryd( 2p) 0.00018 74 H 9 py Ryd( 2p) 0.00011 75 H 9 pz Ryd( 2p) 0.00026 76 C 10 S Cor( 1S) 1.99949 77 C 10 S Val( 2S) 1.13347 78 C 10 S Ryd( 3S) 0.00146 79 C 10 S Ryd( 4S) 0.00004 80 C 10 px Val( 2p) 1.09946 81 C 10 px Ryd( 3p) 0.00618 82 C 10 py Val( 2p) 1.24211 83 C 10 py Ryd( 3p) 0.00273 84 C 10 pz Val( 2p) 1.02722 85 C 10 pz Ryd( 3p) 0.00792 86 C 10 dxy Ryd( 3d) 0.00084 87 C 10 dxz Ryd( 3d) 0.00145 88 C 10 dyz Ryd( 3d) 0.00036 89 C 10 dx2y2 Ryd( 3d) 0.00050 90 C 10 dz2 Ryd( 3d) 0.00069 91 H 11 S Val( 1S) 0.77989 92 H 11 S Ryd( 2S) 0.01641 93 H 11 px Ryd( 2p) 0.00013 94 H 11 py Ryd( 2p) 0.00030 95 H 11 pz Ryd( 2p) 0.00011 96 H 12 S Val( 1S) 0.77990 97 H 12 S Ryd( 2S) 0.01641 98 H 12 px Ryd( 2p) 0.00019 99 H 12 py Ryd( 2p) 0.00005 100 H 12 pz Ryd( 2p) 0.00029 101 H 13 S Val( 1S) 0.77990 102 H 13 S Ryd( 2S) 0.01641 103 H 13 px Ryd( 2p) 0.00021 104 H 13 py Ryd( 2p) 0.00024 105 H 13 pz Ryd( 2p) 0.00009 106 C 14 S Cor( 1S) 1.99949 107 C 14 S Val( 2S) 1.13345 108 C 14 S Ryd( 3S) 0.00146 109 C 14 S Ryd( 4S) 0.00004 110 C 14 px Val( 2p) 1.06484 111 C 14 px Ryd( 3p) 0.00701 112 C 14 py Val( 2p) 1.04585 113 C 14 py Ryd( 3p) 0.00747 114 C 14 pz Val( 2p) 1.25808 115 C 14 pz Ryd( 3p) 0.00235 116 C 14 dxy Ryd( 3d) 0.00153 117 C 14 dxz Ryd( 3d) 0.00078 118 C 14 dyz Ryd( 3d) 0.00030 119 C 14 dx2y2 Ryd( 3d) 0.00031 120 C 14 dz2 Ryd( 3d) 0.00093 121 H 15 S Val( 1S) 0.77989 122 H 15 S Ryd( 2S) 0.01641 123 H 15 px Ryd( 2p) 0.00019 124 H 15 py Ryd( 2p) 0.00011 125 H 15 pz Ryd( 2p) 0.00024 126 H 16 S Val( 1S) 0.77990 127 H 16 S Ryd( 2S) 0.01641 128 H 16 px Ryd( 2p) 0.00015 129 H 16 py Ryd( 2p) 0.00009 130 H 16 pz Ryd( 2p) 0.00031 131 H 17 S Val( 1S) 0.77989 132 H 17 S Ryd( 2S) 0.01641 133 H 17 px Ryd( 2p) 0.00018 134 H 17 py Ryd( 2p) 0.00030 135 H 17 pz Ryd( 2p) 0.00006 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.34223 1.99954 5.33313 0.00956 7.34223 C 2 -0.52389 1.99949 4.50223 0.02217 6.52389 H 3 0.20316 0.00000 0.77989 0.01695 0.79684 H 4 0.20314 0.00000 0.77991 0.01696 0.79686 H 5 0.20316 0.00000 0.77989 0.01695 0.79684 C 6 -0.52389 1.99949 4.50224 0.02217 6.52389 H 7 0.20315 0.00000 0.77990 0.01696 0.79685 H 8 0.20315 0.00000 0.77990 0.01695 0.79685 H 9 0.20316 0.00000 0.77989 0.01695 0.79684 C 10 -0.52390 1.99949 4.50225 0.02217 6.52390 H 11 0.20316 0.00000 0.77989 0.01695 0.79684 H 12 0.20315 0.00000 0.77990 0.01695 0.79685 H 13 0.20314 0.00000 0.77990 0.01696 0.79686 C 14 -0.52388 1.99949 4.50223 0.02217 6.52388 H 15 0.20315 0.00000 0.77989 0.01695 0.79685 H 16 0.20315 0.00000 0.77990 0.01696 0.79685 H 17 0.20315 0.00000 0.77989 0.01695 0.79685 ======================================================================= * Total * 0.00000 9.99749 32.70082 0.30170 43.00000 Natural Population -------------------------------------------------------- Core 9.99749 ( 99.9749% of 10) Valence 32.70082 ( 99.0934% of 33) Natural Minimal Basis 42.69830 ( 99.2984% of 43) Natural Rydberg Basis 0.30170 ( 0.7016% of 43) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.35)2p( 3.99) C 2 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 3 1S( 0.78)2S( 0.02) H 4 1S( 0.78)2S( 0.02) H 5 1S( 0.78)2S( 0.02) C 6 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 7 1S( 0.78)2S( 0.02) H 8 1S( 0.78)2S( 0.02) H 9 1S( 0.78)2S( 0.02) C 10 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 11 1S( 0.78)2S( 0.02) H 12 1S( 0.78)2S( 0.02) H 13 1S( 0.78)2S( 0.02) C 14 [core]2S( 1.13)2p( 3.37)3p( 0.02) H 15 1S( 0.78)2S( 0.02) H 16 1S( 0.78)2S( 0.02) H 17 1S( 0.78)2S( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99979 -14.26625 2 N 1 S Val( 2S) 0.71511 -0.61341 3 N 1 S Ryd( 3S) 0.00396 1.71750 4 N 1 S Ryd( 4S) 0.00004 4.09563 5 N 1 px Val( 2p) 0.66290 -0.27919 6 N 1 px Ryd( 3p) 0.00013 0.96941 7 N 1 py Val( 2p) 0.66290 -0.27919 8 N 1 py Ryd( 3p) 0.00013 0.96942 9 N 1 pz Val( 2p) 0.66290 -0.27919 10 N 1 pz Ryd( 3p) 0.00013 0.96940 11 N 1 dxy Ryd( 3d) 0.00049 2.31109 12 N 1 dxz Ryd( 3d) 0.00050 2.31388 13 N 1 dyz Ryd( 3d) 0.00034 1.96293 14 N 1 dx2y2 Ryd( 3d) 0.00037 2.03236 15 N 1 dz2 Ryd( 3d) 0.00045 2.20500 16 C 2 S Cor( 1S) 0.99975 -10.08844 17 C 2 S Val( 2S) 0.57891 -0.28393 18 C 2 S Ryd( 3S) 0.00082 1.30956 19 C 2 S Ryd( 4S) 0.00003 4.28760 20 C 2 px Val( 2p) 0.58597 -0.09272 21 C 2 px Ryd( 3p) 0.00366 0.67969 22 C 2 py Val( 2p) 0.62849 -0.09692 23 C 2 py Ryd( 3p) 0.00116 0.70891 24 C 2 pz Val( 2p) 0.51033 -0.08524 25 C 2 pz Ryd( 3p) 0.00808 0.62772 26 C 2 dxy Ryd( 3d) 0.00041 2.49255 27 C 2 dxz Ryd( 3d) 0.00068 2.37973 28 C 2 dyz Ryd( 3d) 0.00013 2.09031 29 C 2 dx2y2 Ryd( 3d) 0.00023 2.22833 30 C 2 dz2 Ryd( 3d) 0.00047 2.26685 31 H 3 S Val( 1S) 0.40167 0.06227 32 H 3 S Ryd( 2S) 0.01581 0.68272 33 H 3 px Ryd( 2p) 0.00007 2.45931 34 H 3 py Ryd( 2p) 0.00015 2.87122 35 H 3 pz Ryd( 2p) 0.00008 2.31152 36 H 4 S Val( 1S) 0.40169 0.06226 37 H 4 S Ryd( 2S) 0.01581 0.68275 38 H 4 px Ryd( 2p) 0.00010 2.63622 39 H 4 py Ryd( 2p) 0.00011 2.70170 40 H 4 pz Ryd( 2p) 0.00008 2.30414 41 H 5 S Val( 1S) 0.40167 0.06227 42 H 5 S Ryd( 2S) 0.01581 0.68271 43 H 5 px Ryd( 2p) 0.00013 2.61098 44 H 5 py Ryd( 2p) 0.00003 2.38207 45 H 5 pz Ryd( 2p) 0.00013 2.64898 46 C 6 S Cor( 1S) 0.99975 -10.08844 47 C 6 S Val( 2S) 0.57891 -0.28393 48 C 6 S Ryd( 3S) 0.00082 1.30956 49 C 6 S Ryd( 4S) 0.00003 4.28758 50 C 6 px Val( 2p) 0.59600 -0.09371 51 C 6 px Ryd( 3p) 0.00307 0.68658 52 C 6 py Val( 2p) 0.50479 -0.08470 53 C 6 py Ryd( 3p) 0.00841 0.62389 54 C 6 pz Val( 2p) 0.62400 -0.09647 55 C 6 pz Ryd( 3p) 0.00143 0.70583 56 C 6 dxy Ryd( 3d) 0.00062 2.38181 57 C 6 dxz Ryd( 3d) 0.00042 2.50043 58 C 6 dyz Ryd( 3d) 0.00016 2.08035 59 C 6 dx2y2 Ryd( 3d) 0.00029 2.11866 60 C 6 dz2 Ryd( 3d) 0.00044 2.37650 61 H 7 S Val( 1S) 0.40168 0.06227 62 H 7 S Ryd( 2S) 0.01581 0.68272 63 H 7 px Ryd( 2p) 0.00014 2.67185 64 H 7 py Ryd( 2p) 0.00013 2.61645 65 H 7 pz Ryd( 2p) 0.00003 2.35375 66 H 8 S Val( 1S) 0.40168 0.06227 67 H 8 S Ryd( 2S) 0.01581 0.68272 68 H 8 px Ryd( 2p) 0.00007 2.50559 69 H 8 py Ryd( 2p) 0.00009 2.29953 70 H 8 pz Ryd( 2p) 0.00014 2.83694 71 H 9 S Val( 1S) 0.40167 0.06227 72 H 9 S Ryd( 2S) 0.01581 0.68271 73 H 9 px Ryd( 2p) 0.00009 2.58775 74 H 9 py Ryd( 2p) 0.00008 2.31622 75 H 9 pz Ryd( 2p) 0.00013 2.73810 76 C 10 S Cor( 1S) 0.99975 -10.08844 77 C 10 S Val( 2S) 0.57891 -0.28394 78 C 10 S Ryd( 3S) 0.00082 1.30957 79 C 10 S Ryd( 4S) 0.00003 4.28758 80 C 10 px Val( 2p) 0.56569 -0.09072 81 C 10 px Ryd( 3p) 0.00484 0.66575 82 C 10 py Val( 2p) 0.62186 -0.09626 83 C 10 py Ryd( 3p) 0.00155 0.70436 84 C 10 pz Val( 2p) 0.53725 -0.08791 85 C 10 pz Ryd( 3p) 0.00651 0.64622 86 C 10 dxy Ryd( 3d) 0.00043 2.46657 87 C 10 dxz Ryd( 3d) 0.00072 2.38576 88 C 10 dyz Ryd( 3d) 0.00017 2.10941 89 C 10 dx2y2 Ryd( 3d) 0.00024 2.20241 90 C 10 dz2 Ryd( 3d) 0.00036 2.29359 91 H 11 S Val( 1S) 0.40167 0.06227 92 H 11 S Ryd( 2S) 0.01581 0.68271 93 H 11 px Ryd( 2p) 0.00007 2.44752 94 H 11 py Ryd( 2p) 0.00014 2.85731 95 H 11 pz Ryd( 2p) 0.00008 2.33719 96 H 12 S Val( 1S) 0.40168 0.06227 97 H 12 S Ryd( 2S) 0.01581 0.68273 98 H 12 px Ryd( 2p) 0.00012 2.51729 99 H 12 py Ryd( 2p) 0.00003 2.35140 100 H 12 pz Ryd( 2p) 0.00015 2.77336 101 H 13 S Val( 1S) 0.40168 0.06226 102 H 13 S Ryd( 2S) 0.01581 0.68274 103 H 13 px Ryd( 2p) 0.00011 2.62321 104 H 13 py Ryd( 2p) 0.00012 2.70756 105 H 13 pz Ryd( 2p) 0.00006 2.31127 106 C 14 S Cor( 1S) 0.99975 -10.08844 107 C 14 S Val( 2S) 0.57891 -0.28393 108 C 14 S Ryd( 3S) 0.00082 1.30954 109 C 14 S Ryd( 4S) 0.00003 4.28760 110 C 14 px Val( 2p) 0.55205 -0.08937 111 C 14 px Ryd( 3p) 0.00564 0.65638 112 C 14 py Val( 2p) 0.54457 -0.08863 113 C 14 py Ryd( 3p) 0.00608 0.65123 114 C 14 pz Val( 2p) 0.62815 -0.09689 115 C 14 pz Ryd( 3p) 0.00118 0.70868 116 C 14 dxy Ryd( 3d) 0.00076 2.37682 117 C 14 dxz Ryd( 3d) 0.00040 2.46231 118 C 14 dyz Ryd( 3d) 0.00014 2.12281 119 C 14 dx2y2 Ryd( 3d) 0.00016 2.11555 120 C 14 dz2 Ryd( 3d) 0.00046 2.38027 121 H 15 S Val( 1S) 0.40167 0.06227 122 H 15 S Ryd( 2S) 0.01581 0.68272 123 H 15 px Ryd( 2p) 0.00010 2.56028 124 H 15 py Ryd( 2p) 0.00008 2.35043 125 H 15 pz Ryd( 2p) 0.00012 2.73132 126 H 16 S Val( 1S) 0.40168 0.06226 127 H 16 S Ryd( 2S) 0.01581 0.68272 128 H 16 px Ryd( 2p) 0.00008 2.47936 129 H 16 py Ryd( 2p) 0.00006 2.31396 130 H 16 pz Ryd( 2p) 0.00015 2.84871 131 H 17 S Val( 1S) 0.40167 0.06227 132 H 17 S Ryd( 2S) 0.01581 0.68272 133 H 17 px Ryd( 2p) 0.00011 2.46876 134 H 17 py Ryd( 2p) 0.00015 2.80031 135 H 17 pz Ryd( 2p) 0.00003 2.37300 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.21015 0.99979 2.70382 0.00654 3.71015 C 2 -0.31913 0.99975 2.30369 0.01568 3.31913 H 3 0.08223 0.00000 0.40167 0.01610 0.41777 H 4 0.08221 0.00000 0.40169 0.01611 0.41779 H 5 0.08223 0.00000 0.40167 0.01610 0.41777 C 6 -0.31913 0.99975 2.30370 0.01568 3.31913 H 7 0.08222 0.00000 0.40168 0.01610 0.41778 H 8 0.08222 0.00000 0.40168 0.01610 0.41778 H 9 0.08223 0.00000 0.40167 0.01610 0.41777 C 10 -0.31914 0.99975 2.30371 0.01568 3.31914 H 11 0.08223 0.00000 0.40167 0.01610 0.41777 H 12 0.08222 0.00000 0.40168 0.01610 0.41778 H 13 0.08221 0.00000 0.40168 0.01611 0.41779 C 14 -0.31912 0.99975 2.30368 0.01568 3.31912 H 15 0.08223 0.00000 0.40167 0.01610 0.41777 H 16 0.08222 0.00000 0.40168 0.01611 0.41778 H 17 0.08222 0.00000 0.40167 0.01610 0.41778 ======================================================================= * Total * -0.50000 4.99879 16.73869 0.26252 22.00000 Natural Population -------------------------------------------------------- Core 4.99879 ( 99.9758% of 5) Valence 16.73869 ( 98.4629% of 17) Natural Minimal Basis 21.73748 ( 98.8067% of 22) Natural Rydberg Basis 0.26252 ( 1.1933% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.72)2p( 1.99) C 2 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 3 1S( 0.40)2S( 0.02) H 4 1S( 0.40)2S( 0.02) H 5 1S( 0.40)2S( 0.02) C 6 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 7 1S( 0.40)2S( 0.02) H 8 1S( 0.40)2S( 0.02) H 9 1S( 0.40)2S( 0.02) C 10 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 11 1S( 0.40)2S( 0.02) H 12 1S( 0.40)2S( 0.02) H 13 1S( 0.40)2S( 0.02) C 14 [core]2S( 0.58)2p( 1.72)3p( 0.01) H 15 1S( 0.40)2S( 0.02) H 16 1S( 0.40)2S( 0.02) H 17 1S( 0.40)2S( 0.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.98343 1.01657 5 17 0 0 1 0 0.01 2(2) 0.90 20.98343 1.01657 5 17 0 0 1 0 0.01 3(1) 0.80 20.98343 1.01657 5 17 0 0 1 0 0.01 4(2) 0.80 20.98343 1.01657 5 17 0 0 1 0 0.01 5(1) 0.70 20.94014 1.05986 5 16 0 1 1 0 0.01 6(2) 0.70 20.94014 1.05986 5 16 0 1 1 0 0.01 7(1) 0.60 15.83648 6.16352 5 0 0 17 1 15 0.21 8(2) 0.60 15.83648 6.16352 5 0 0 17 1 15 0.21 9(1) 0.50 15.83648 6.16352 5 0 0 17 1 15 0.21 10(2) 0.50 15.83648 6.16352 5 0 0 17 1 15 0.21 11(1) 0.90 20.98343 1.01657 5 17 0 0 1 0 0.01 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 4 has been relabelled BD* NBO 47 has been relabelled RY -------------------------------------------------------- Core 4.99879 ( 99.976% of 5) Valence Lewis 15.94215 ( 93.777% of 17) ================== ============================ Total Lewis 20.94094 ( 95.186% of 22) ----------------------------------------------------- Valence non-Lewis 0.80151 ( 3.643% of 22) Rydberg non-Lewis 0.25755 ( 1.171% of 22) ================== ============================ Total non-Lewis 1.05906 ( 4.814% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99296) BD ( 1) N 1 - C 2 ( 66.06%) 0.8127* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 -0.4460 -0.0003 0.0486 0.0000 -0.7406 -0.0005 -0.0009 0.0134 -0.0015 0.0040 0.0105 ( 33.94%) 0.5826* C 2 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 0.4589 0.0224 -0.0501 -0.0024 0.7620 0.0372 -0.0020 0.0304 -0.0033 0.0091 0.0238 2. (0.99296) BD ( 1) N 1 - C 6 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 0.3905 0.0002 0.7577 0.0005 0.1520 0.0001 0.0120 0.0024 0.0047 -0.0086 -0.0080 ( 33.94%) 0.5826* C 6 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 -0.4018 -0.0196 -0.7796 -0.0380 -0.1564 -0.0076 0.0273 0.0055 0.0106 -0.0194 -0.0181 3. (0.99296) BD ( 1) N 1 - C 10 ( 66.06%) 0.8128* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0068 -0.0001 -0.5409 -0.0003 -0.1817 -0.0001 0.6512 0.0004 0.0040 -0.0143 -0.0048 0.0053 0.0061 ( 33.94%) 0.5826* C 10 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 0.5566 0.0271 0.1869 0.0091 -0.6701 -0.0327 0.0091 -0.0325 -0.0109 0.0120 0.0139 4. (0.05933) BD*( 1) N 1 - C 10 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0068 0.0001 0.5409 0.0003 0.1817 0.0001 -0.6512 -0.0004 -0.0040 0.0143 0.0048 -0.0053 -0.0061 ( 66.06%) -0.8128* C 10 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 -0.5566 -0.0271 -0.1869 -0.0091 0.6701 0.0327 -0.0091 0.0325 0.0109 -0.0120 -0.0139 5. (0.99296) BD ( 1) N 1 - C 14 ( 66.06%) 0.8127* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0068 -0.0001 0.5963 0.0004 -0.6246 -0.0004 -0.0627 0.0000 -0.0151 -0.0015 0.0016 -0.0007 -0.0086 ( 33.94%) 0.5826* C 14 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) 0.0003 0.4499 -0.0197 0.0017 -0.6136 -0.0299 0.6427 0.0313 0.0645 0.0031 -0.0343 -0.0034 0.0036 -0.0016 -0.0196 6. (0.99612) BD ( 1) C 2 - H 3 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.3752 0.0076 0.7592 -0.0074 0.1267 0.0166 -0.0136 -0.0009 -0.0012 0.0136 0.0108 ( 37.28%) 0.6106* H 3 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0100 -0.0185 -0.0045 7. (0.99612) BD ( 1) C 2 - H 4 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.5811 0.0059 -0.6228 0.0039 -0.0880 0.0184 0.0181 0.0051 -0.0064 0.0029 0.0092 ( 37.28%) 0.6106* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0151 0.0154 0.0008 8. (0.99612) BD ( 1) C 2 - H 5 ( 62.72%) 0.7919* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5560 0.0152 -0.1801 0.0003 0.6259 0.0125 -0.0060 0.0179 0.0052 -0.0099 -0.0027 ( 37.28%) 0.6106* H 5 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0045 -0.0167 9. (0.99612) BD ( 1) C 6 - H 7 ( 62.72%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.6096 0.0143 0.5987 0.0132 0.0573 0.0032 -0.0182 -0.0013 0.0012 0.0050 -0.0113 ( 37.28%) 0.6106* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0142 -0.0161 -0.0017 10. (0.99612) BD ( 1) C 6 - H 8 ( 62.72%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4324 0.0058 -0.0745 0.0187 0.7354 -0.0024 -0.0034 0.0154 -0.0069 0.0030 0.0135 ( 37.28%) 0.6106* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0113 0.0004 -0.0183 11. (0.99612) BD ( 1) C 6 - H 9 ( 62.72%) 0.7919* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5276 0.0050 0.1557 0.0168 -0.6563 0.0090 0.0019 -0.0180 -0.0020 0.0060 0.0109 ( 37.28%) 0.6106* H 9 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0137 -0.0052 0.0158 12. (0.99612) BD ( 1) C 10 - H 11 ( 62.72%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.3720 -0.0098 -0.7514 0.0018 -0.1742 0.0169 0.0124 0.0040 0.0105 -0.0122 -0.0077 ( 37.28%) 0.6106* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0101 0.0188 0.0031 13. (0.99612) BD ( 1) C 10 - H 12 ( 62.72%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4643 -0.0167 -0.0423 -0.0040 0.7183 0.0096 -0.0004 0.0186 -0.0008 0.0082 0.0085 ( 37.28%) 0.6106* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0104 0.0014 -0.0188 14. (0.99612) BD ( 1) C 10 - H 13 ( 62.72%) 0.7919* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.5778 -0.0082 0.6307 -0.0095 0.0403 0.0152 -0.0185 0.0009 -0.0018 -0.0047 -0.0109 ( 37.28%) 0.6106* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0152 -0.0151 -0.0022 15. (0.99612) BD ( 1) C 14 - H 15 ( 62.72%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5206 0.0099 0.2030 -0.0165 -0.6489 0.0038 0.0066 -0.0160 -0.0102 0.0032 0.0086 ( 37.28%) 0.6106* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0139 -0.0038 0.0160 16. (0.99612) BD ( 1) C 14 - H 16 ( 62.72%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.4254 0.0107 -0.0274 -0.0147 0.7427 -0.0076 0.0006 0.0146 0.0024 0.0033 0.0161 ( 37.28%) 0.6106* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0115 0.0018 -0.0181 17. (0.99612) BD ( 1) C 14 - H 17 ( 62.72%) 0.7919* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.4108 -0.0176 0.7362 0.0089 0.1500 0.0003 -0.0176 -0.0039 -0.0053 0.0053 0.0104 ( 37.28%) 0.6106* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0090 -0.0192 -0.0038 18. (0.99979) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99975) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99975) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99975) CR ( 1) C 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99975) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00431) RY*( 1) N 1 s(100.00%) 0.0000 0.0136 0.9996 0.0250 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00032) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0803 -0.1775 0.9200 0.0235 0.3392 25. (0.00032) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.2166 0.1239 0.1820 0.8453 -0.4360 26. (0.00027) RY*( 4) N 1 s( 0.00%)p 1.00( 1.64%)d60.12( 98.36%) 0.0000 0.0000 0.0000 0.0000 0.0038 0.0237 -0.0188 -0.1184 -0.0059 -0.0371 0.9572 -0.0095 0.0776 -0.2461 0.0282 27. (0.00027) RY*( 5) N 1 s( 0.00%)p 1.00( 1.64%)d59.82( 98.36%) 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0275 -0.0066 -0.0419 0.0184 0.1163 -0.0475 0.9600 0.1819 -0.1631 0.0090 28. (0.00027) RY*( 6) N 1 s( 0.00%)p 1.00( 1.64%)d60.11( 98.36%) 0.0000 0.0000 0.0000 0.0000 0.0192 0.1210 0.0022 0.0141 0.0053 0.0336 0.1128 0.1259 -0.2817 0.4395 0.8262 29. (0.00013) RY*( 7) N 1 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0011 0.0000 -0.0040 -0.0032 0.9919 0.0371 -0.1173 -0.0090 -0.0048 -0.0277 30. (0.00013) RY*( 8) N 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 -0.0001 0.0001 -0.0032 0.9920 0.0000 0.0037 0.0000 0.0012 -0.0375 0.0115 0.0376 -0.0525 -0.1012 31. (0.00013) RY*( 9) N 1 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0037 0.0032 -0.9920 0.0000 -0.0040 -0.1109 -0.0372 -0.0207 0.0423 0.0078 32. (0.00004) RY*(10) N 1 s(100.00%)p 0.00( 0.00%) 33. (0.01324) RY*( 1) C 2 s( 0.62%)p99.99( 95.32%)d 6.57( 4.07%) 0.0000 0.0087 0.0686 -0.0375 -0.0306 0.5020 0.0033 -0.0548 -0.0508 0.8334 -0.0101 0.1539 -0.0168 0.0458 0.1204 34. (0.00125) RY*( 2) C 2 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0001 0.0000 0.0003 0.0240 0.0124 0.9396 0.0006 0.0473 0.2328 0.0409 0.2403 -0.0212 0.0089 35. (0.00125) RY*( 3) C 2 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0107 0.8063 0.0001 0.0038 -0.0064 -0.4854 -0.0578 0.1839 0.0413 0.0769 -0.2633 36. (0.00060) RY*( 4) C 2 s( 93.33%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0549 0.0072 -0.0582 -0.0008 0.0063 0.0119 -0.0966 -0.0116 0.1768 -0.0193 0.0526 0.1384 37. (0.00001) RY*( 5) C 2 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 38. (0.00000) RY*( 6) C 2 s( 0.01%)p99.99( 6.10%)d99.99( 93.88%) 39. (0.00001) RY*( 7) C 2 s( 3.99%)p 1.31( 5.23%)d22.74( 90.78%) 40. (0.00001) RY*( 8) C 2 s( 0.03%)p99.99( 5.66%)d99.99( 94.31%) 41. (0.00001) RY*( 9) C 2 s( 0.32%)p 2.26( 0.71%)d99.99( 98.97%) 42. (0.00001) RY*(10) C 2 s( 1.86%)p 4.66( 8.65%)d48.22( 89.49%) 43. (0.01683) RY*( 1) H 3 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0101 0.0480 -0.0459 44. (0.00002) RY*( 2) H 3 s( 0.02%)p99.99( 99.98%) 45. (0.00002) RY*( 3) H 3 s( 0.27%)p99.99( 99.73%) 46. (0.00002) RY*( 4) H 3 s( 0.21%)p99.99( 99.79%) 47. (0.01684) RY ( 1) H 4 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0019 -0.0330 -0.0585 48. (0.00003) RY*( 2) H 4 s( 0.06%)p99.99( 99.94%) 49. (0.00003) RY*( 3) H 4 s( 0.39%)p99.99( 99.61%) 50. (0.00000) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 51. (0.01683) RY*( 1) H 5 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0647 -0.0070 -0.0167 52. (0.00003) RY*( 2) H 5 s( 0.44%)p99.99( 99.56%) 53. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 54. (0.00000) RY*( 4) H 5 s( 0.05%)p99.99( 99.95%) 55. (0.01324) RY*( 1) C 6 s( 0.62%)p99.99( 95.32%)d 6.57( 4.07%) 0.0000 0.0087 0.0686 -0.0375 0.0268 -0.4395 0.0520 -0.8528 0.0104 -0.1711 0.1378 0.0277 0.0536 -0.0982 -0.0915 56. (0.00125) RY*( 2) C 6 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0111 0.8366 -0.0057 -0.4311 0.0000 -0.0002 -0.2239 -0.0470 0.0422 -0.2325 -0.0772 57. (0.00125) RY*( 3) C 6 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0001 0.0000 -0.0010 -0.0756 -0.0019 -0.1470 0.0123 0.9265 0.0568 -0.2206 -0.2302 -0.0207 -0.0939 58. (0.00060) RY*( 4) C 6 s( 93.33%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0549 -0.0063 0.0509 -0.0122 0.0988 -0.0024 0.0198 0.1585 0.0318 0.0617 -0.1128 -0.1052 59. (0.00001) RY*( 5) C 6 s( 99.81%)p 0.00( 0.18%)d 0.00( 0.00%) 60. (0.00001) RY*( 6) C 6 s( 2.95%)p 2.37( 6.97%)d30.57( 90.08%) 61. (0.00000) RY*( 7) C 6 s( 0.10%)p53.46( 5.52%)d99.99( 94.37%) 62. (0.00001) RY*( 8) C 6 s( 0.37%)p15.01( 5.50%)d99.99( 94.13%) 63. (0.00001) RY*( 9) C 6 s( 1.57%)p 4.04( 6.33%)d58.79( 92.10%) 64. (0.00001) RY*(10) C 6 s( 1.23%)p 1.66( 2.03%)d78.87( 96.74%) 65. (0.01683) RY*( 1) H 7 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0639 0.0195 0.0076 66. (0.00003) RY*( 2) H 7 s( 0.44%)p99.99( 99.56%) 67. (0.00003) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 68. (0.00000) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 69. (0.01683) RY*( 1) H 8 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0028 0.0589 -0.0321 70. (0.00003) RY*( 2) H 8 s( 0.05%)p99.99( 99.95%) 71. (0.00003) RY*( 3) H 8 s( 0.40%)p99.99( 99.60%) 72. (0.00000) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 73. (0.01683) RY*( 1) H 9 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0028 0.0455 0.0494 74. (0.00002) RY*( 2) H 9 s( 0.02%)p99.99( 99.98%) 75. (0.00002) RY*( 3) H 9 s( 0.21%)p99.99( 99.79%) 76. (0.00002) RY*( 4) H 9 s( 0.27%)p99.99( 99.73%) 77. (0.01324) RY*( 1) C 10 s( 0.62%)p99.99( 95.32%)d 6.57( 4.07%) 0.0000 0.0087 0.0686 -0.0375 -0.0371 0.6088 -0.0125 0.2044 0.0447 -0.7329 0.0458 -0.1641 -0.0551 0.0605 0.0703 78. (0.00125) RY*( 2) C 10 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0001 0.0000 -0.0040 -0.3017 0.0118 0.8914 0.0000 -0.0021 0.2407 0.0910 -0.1784 -0.1246 0.0232 79. (0.00125) RY*( 3) C 10 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0001 0.0000 0.0089 0.6700 0.0030 0.2282 0.0082 0.6202 0.1001 -0.0858 0.0116 0.0572 -0.3055 80. (0.00060) RY*( 4) C 10 s( 93.33%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0549 0.0087 -0.0705 0.0029 -0.0238 -0.0105 0.0849 0.0526 -0.1886 -0.0633 0.0695 0.0808 81. (0.00001) RY*( 5) C 10 s( 99.81%)p 0.00( 0.18%)d 0.00( 0.00%) 82. (0.00000) RY*( 6) C 10 s( 0.32%)p22.50( 7.24%)d99.99( 92.44%) 83. (0.00001) RY*( 7) C 10 s( 4.31%)p 0.89( 3.82%)d21.34( 91.87%) 84. (0.00001) RY*( 8) C 10 s( 0.42%)p 7.78( 3.29%)d99.99( 96.29%) 85. (0.00001) RY*( 9) C 10 s( 0.53%)p 3.65( 1.95%)d99.99( 97.51%) 86. (0.00001) RY*(10) C 10 s( 0.62%)p16.17( 10.06%)d99.99( 89.32%) 87. (0.01683) RY*( 1) H 11 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 -0.0172 0.0309 0.0571 88. (0.00003) RY*( 2) H 11 s( 0.10%)p99.99( 99.90%) 89. (0.00003) RY*( 3) H 11 s( 0.34%)p99.99( 99.66%) 90. (0.00000) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 91. (0.01683) RY*( 1) H 12 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0662 -0.0106 0.0048 92. (0.00003) RY*( 2) H 12 s( 0.43%)p99.99( 99.57%) 93. (0.00003) RY*( 3) H 12 s( 0.01%)p99.99( 99.99%) 94. (0.00000) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 95. (0.01683) RY*( 1) H 13 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0051 -0.0500 0.0446 96. (0.00003) RY*( 2) H 13 s( 0.20%)p99.99( 99.80%) 97. (0.00003) RY*( 3) H 13 s( 0.25%)p99.99( 99.75%) 98. (0.00000) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 99. (0.01324) RY*( 1) C 14 s( 0.62%)p99.99( 95.32%)d 6.57( 4.07%) 0.0000 0.0087 0.0686 -0.0375 0.0409 -0.6711 -0.0428 0.7030 -0.0043 0.0705 -0.1735 -0.0174 0.0182 -0.0081 -0.0992 100. (0.00125) RY*( 2) C 14 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0001 0.0000 0.0090 0.6813 0.0086 0.6492 0.0002 0.0123 0.0563 0.0402 0.0524 -0.3189 -0.0701 101. (0.00125) RY*( 3) C 14 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0381 -0.0008 -0.0577 0.0124 0.9386 0.0445 -0.2835 0.1781 0.0004 0.0045 102. (0.00060) RY*( 4) C 14 s( 93.33%)p 0.01( 1.29%)d 0.06( 5.37%) 0.0000 0.0047 0.9645 0.0549 -0.0096 0.0777 0.0101 -0.0815 0.0010 -0.0082 -0.1994 -0.0200 0.0210 -0.0092 -0.1141 103. (0.00001) RY*( 5) C 14 s( 99.81%)p 0.00( 0.18%)d 0.00( 0.00%) 104. (0.00001) RY*( 6) C 14 s( 4.72%)p 0.64( 3.04%)d19.52( 92.23%) 105. (0.00000) RY*( 7) C 14 s( 0.04%)p99.99( 8.54%)d99.99( 91.42%) 106. (0.00001) RY*( 8) C 14 s( 0.04%)p76.42( 3.20%)d99.99( 96.76%) 107. (0.00001) RY*( 9) C 14 s( 0.01%)p 1.00( 10.31%)d 8.70( 89.69%) 108. (0.00001) RY*(10) C 14 s( 1.40%)p 0.91( 1.27%)d69.72( 97.34%) 109. (0.01683) RY*( 1) H 15 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0125 -0.0569 0.0335 110. (0.00003) RY*( 2) H 15 s( 0.33%)p99.99( 99.67%) 111. (0.00003) RY*( 3) H 15 s( 0.11%)p99.99( 99.89%) 112. (0.00000) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 113. (0.01683) RY*( 1) H 16 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0180 -0.0434 -0.0480 114. (0.00003) RY*( 2) H 16 s( 0.23%)p99.99( 99.77%) 115. (0.00003) RY*( 3) H 16 s( 0.22%)p99.99( 99.78%) 116. (0.00000) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 117. (0.01683) RY*( 1) H 17 s( 99.55%)p 0.00( 0.45%) -0.0301 0.9973 0.0670 -0.0019 0.0043 118. (0.00003) RY*( 2) H 17 s( 0.45%)p99.99( 99.55%) 119. (0.00003) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 120. (0.00000) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 121. (0.05931) BD*( 1) N 1 - C 2 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 0.4460 0.0003 -0.0486 0.0000 0.7406 0.0005 0.0009 -0.0134 0.0015 -0.0040 -0.0105 ( 66.06%) -0.8127* C 2 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 -0.4589 -0.0224 0.0501 0.0024 -0.7620 -0.0372 0.0020 -0.0304 0.0033 -0.0091 -0.0238 122. (0.05932) BD*( 1) N 1 - C 6 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 -0.3905 -0.0002 -0.7577 -0.0005 -0.1520 -0.0001 -0.0120 -0.0024 -0.0047 0.0086 0.0080 ( 66.06%) -0.8128* C 6 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.4018 0.0196 0.7796 0.0380 0.1564 0.0076 -0.0273 -0.0055 -0.0106 0.0194 0.0181 123. (0.05930) BD*( 1) N 1 - C 14 ( 33.94%) 0.5826* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0068 0.0001 -0.5963 -0.0004 0.6246 0.0004 0.0627 0.0000 0.0151 0.0015 -0.0016 0.0007 0.0086 ( 66.06%) -0.8127* C 14 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.6136 0.0299 -0.6427 -0.0313 -0.0645 -0.0031 0.0343 0.0034 -0.0036 0.0016 0.0196 124. (0.04701) BD*( 1) C 2 - H 3 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.3752 -0.0076 -0.7592 0.0074 -0.1267 -0.0166 0.0136 0.0009 0.0012 -0.0136 -0.0108 ( 62.72%) -0.7919* H 3 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0100 0.0185 0.0045 125. (0.04704) BD*( 1) C 2 - H 4 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.5811 -0.0059 0.6228 -0.0039 0.0880 -0.0184 -0.0181 -0.0051 0.0064 -0.0029 -0.0092 ( 62.72%) -0.7919* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0151 -0.0154 -0.0008 126. (0.04701) BD*( 1) C 2 - H 5 ( 37.28%) 0.6106* C 2 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 0.5560 -0.0152 0.1801 -0.0003 -0.6259 -0.0125 0.0060 -0.0179 -0.0052 0.0099 0.0027 ( 62.72%) -0.7919* H 5 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0045 0.0167 127. (0.04702) BD*( 1) C 6 - H 7 ( 37.28%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.6096 -0.0143 -0.5987 -0.0132 -0.0573 -0.0032 0.0182 0.0013 -0.0012 -0.0050 0.0113 ( 62.72%) -0.7919* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0142 0.0161 0.0017 128. (0.04702) BD*( 1) C 6 - H 8 ( 37.28%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4324 -0.0058 0.0745 -0.0187 -0.7354 0.0024 0.0034 -0.0154 0.0069 -0.0030 -0.0135 ( 62.72%) -0.7919* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0113 -0.0004 0.0183 129. (0.04701) BD*( 1) C 6 - H 9 ( 37.28%) 0.6106* C 6 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5276 -0.0050 -0.1557 -0.0168 0.6563 -0.0090 -0.0019 0.0180 0.0020 -0.0060 -0.0109 ( 62.72%) -0.7919* H 9 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0137 0.0052 -0.0158 130. (0.04701) BD*( 1) C 10 - H 11 ( 37.28%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.3720 0.0098 0.7514 -0.0018 0.1742 -0.0169 -0.0124 -0.0040 -0.0105 0.0122 0.0077 ( 62.72%) -0.7919* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0101 -0.0188 -0.0031 131. (0.04702) BD*( 1) C 10 - H 12 ( 37.28%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4643 0.0167 0.0423 0.0040 -0.7183 -0.0096 0.0004 -0.0186 0.0008 -0.0082 -0.0085 ( 62.72%) -0.7919* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0104 -0.0014 0.0188 132. (0.04703) BD*( 1) C 10 - H 13 ( 37.28%) 0.6106* C 10 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 0.5778 0.0082 -0.6307 0.0095 -0.0403 -0.0152 0.0185 -0.0009 0.0018 0.0047 0.0109 ( 62.72%) -0.7919* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0152 0.0151 0.0022 133. (0.04701) BD*( 1) C 14 - H 15 ( 37.28%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.5206 -0.0099 -0.2030 0.0165 0.6489 -0.0038 -0.0066 0.0160 0.0102 -0.0032 -0.0086 ( 62.72%) -0.7919* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0139 0.0038 -0.0160 134. (0.04702) BD*( 1) C 14 - H 16 ( 37.28%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0014 0.0000 -0.4254 -0.0107 0.0274 0.0147 -0.7427 0.0076 -0.0006 -0.0146 -0.0024 -0.0033 -0.0161 ( 62.72%) -0.7919* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0115 -0.0018 0.0181 135. (0.04702) BD*( 1) C 14 - H 17 ( 37.28%) 0.6106* C 14 s( 26.58%)p 2.76( 73.37%)d 0.00( 0.05%) 0.0000 0.5156 0.0014 0.0000 -0.4108 0.0176 -0.7362 -0.0089 -0.1500 -0.0003 0.0176 0.0039 0.0053 -0.0053 -0.0104 ( 62.72%) -0.7919* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0090 0.0192 0.0038 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 ======================================================================================== 6. BD ( 1) C 2 - H 3 96.9 244.7 99.6 243.0 3.2 -- -- -- 7. BD ( 1) C 2 - H 4 82.4 132.3 85.3 133.5 3.2 -- -- -- 8. BD ( 1) C 2 - H 5 135.1 17.4 138.2 18.4 3.2 -- -- -- 9. BD ( 1) C 6 - H 7 86.5 137.4 85.9 134.2 3.2 -- -- -- 10. BD ( 1) C 6 - H 8 30.6 346.6 31.1 352.7 3.2 -- -- -- 11. BD ( 1) C 6 - H 9 141.2 14.2 139.1 17.9 3.2 -- -- -- 12. BD ( 1) C 10 - H 11 103.4 244.6 100.6 243.0 3.2 -- -- -- 13. BD ( 1) C 10 - H 12 34.8 355.7 31.7 354.1 3.2 -- -- -- 14. BD ( 1) C 10 - H 13 88.7 131.3 86.3 133.3 3.2 -- -- -- 15. BD ( 1) C 14 - H 15 139.7 24.1 138.9 19.4 3.2 -- -- -- 16. BD ( 1) C 14 - H 16 28.6 359.1 30.8 354.5 3.2 -- -- -- 17. BD ( 1) C 14 - H 17 100.0 239.0 100.1 242.2 3.2 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 57. RY*( 3) C 6 0.42 1.57 0.032 1. BD ( 1) N 1 - C 2 / 79. RY*( 3) C 10 0.53 1.57 0.037 1. BD ( 1) N 1 - C 2 /101. RY*( 3) C 14 0.49 1.57 0.035 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.43 1.13 0.028 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.43 1.13 0.028 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.43 1.13 0.028 2. BD ( 1) N 1 - C 6 / 34. RY*( 2) C 2 0.51 1.57 0.036 2. BD ( 1) N 1 - C 6 / 78. RY*( 2) C 10 0.30 1.57 0.027 2. BD ( 1) N 1 - C 6 / 79. RY*( 3) C 10 0.27 1.57 0.026 2. BD ( 1) N 1 - C 6 /100. RY*( 2) C 14 0.55 1.57 0.037 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.43 1.13 0.028 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.43 1.13 0.028 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.43 1.13 0.028 3. BD ( 1) N 1 - C 10 / 35. RY*( 3) C 2 0.54 1.57 0.037 3. BD ( 1) N 1 - C 10 / 57. RY*( 3) C 6 0.43 1.57 0.033 3. BD ( 1) N 1 - C 10 /101. RY*( 3) C 14 0.35 1.57 0.029 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.43 1.13 0.028 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.43 1.13 0.028 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.43 1.13 0.028 4. BD*( 1) N 1 - C 10 / 29. RY*( 7) N 1 0.25 0.71 0.070 4. BD*( 1) N 1 - C 10 / 77. RY*( 1) C 10 3.45 0.40 0.175 4. BD*( 1) N 1 - C 10 / 80. RY*( 4) C 10 0.35 1.19 0.105 5. BD ( 1) N 1 - C 14 / 34. RY*( 2) C 2 0.32 1.57 0.028 5. BD ( 1) N 1 - C 14 / 56. RY*( 2) C 6 0.57 1.57 0.038 5. BD ( 1) N 1 - C 14 / 78. RY*( 2) C 10 0.52 1.57 0.036 5. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.43 1.13 0.028 6. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 6 1.18 0.76 0.039 7. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 8. BD ( 1) C 2 - H 5 / 4. BD*( 1) N 1 - C 10 1.18 0.76 0.039 9. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 10. BD ( 1) C 6 - H 8 /121. BD*( 1) N 1 - C 2 1.18 0.76 0.039 11. BD ( 1) C 6 - H 9 / 4. BD*( 1) N 1 - C 10 1.18 0.76 0.039 12. BD ( 1) C 10 - H 11 /122. BD*( 1) N 1 - C 6 1.18 0.76 0.039 13. BD ( 1) C 10 - H 12 /121. BD*( 1) N 1 - C 2 1.18 0.76 0.039 14. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.18 0.76 0.039 15. BD ( 1) C 14 - H 15 / 4. BD*( 1) N 1 - C 10 1.18 0.76 0.039 16. BD ( 1) C 14 - H 16 /121. BD*( 1) N 1 - C 2 1.18 0.76 0.039 17. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 6 1.18 0.76 0.039 18. CR ( 1) N 1 / 33. RY*( 1) C 2 0.47 14.92 0.107 18. CR ( 1) N 1 / 55. RY*( 1) C 6 0.47 14.92 0.107 18. CR ( 1) N 1 / 77. RY*( 1) C 10 0.47 14.92 0.107 18. CR ( 1) N 1 / 99. RY*( 1) C 14 0.47 14.92 0.107 19. CR ( 1) C 2 / 29. RY*( 7) N 1 0.35 11.05 0.078 19. CR ( 1) C 2 / 43. RY*( 1) H 3 0.30 10.77 0.072 19. CR ( 1) C 2 / 47. RY ( 1) H 4 0.30 10.77 0.072 19. CR ( 1) C 2 / 51. RY*( 1) H 5 0.30 10.77 0.072 20. CR ( 1) C 6 / 31. RY*( 9) N 1 0.36 11.05 0.080 20. CR ( 1) C 6 / 65. RY*( 1) H 7 0.30 10.77 0.072 20. CR ( 1) C 6 / 69. RY*( 1) H 8 0.30 10.77 0.072 20. CR ( 1) C 6 / 73. RY*( 1) H 9 0.30 10.77 0.072 21. CR ( 1) C 10 / 29. RY*( 7) N 1 0.27 11.05 0.069 21. CR ( 1) C 10 / 87. RY*( 1) H 11 0.30 10.77 0.072 21. CR ( 1) C 10 / 91. RY*( 1) H 12 0.30 10.77 0.072 21. CR ( 1) C 10 / 95. RY*( 1) H 13 0.30 10.77 0.072 22. CR ( 1) C 14 /109. RY*( 1) H 15 0.30 10.77 0.072 22. CR ( 1) C 14 /113. RY*( 1) H 16 0.30 10.77 0.072 22. CR ( 1) C 14 /117. RY*( 1) H 17 0.30 10.77 0.072 121. BD*( 1) N 1 - C 2 / 29. RY*( 7) N 1 0.33 0.71 0.079 121. BD*( 1) N 1 - C 2 / 33. RY*( 1) C 2 3.45 0.40 0.175 121. BD*( 1) N 1 - C 2 / 36. RY*( 4) C 2 0.35 1.19 0.105 122. BD*( 1) N 1 - C 6 / 31. RY*( 9) N 1 0.34 0.71 0.081 122. BD*( 1) N 1 - C 6 / 55. RY*( 1) C 6 3.45 0.40 0.175 122. BD*( 1) N 1 - C 6 / 58. RY*( 4) C 6 0.35 1.19 0.105 123. BD*( 1) N 1 - C 14 / 99. RY*( 1) C 14 3.45 0.40 0.175 123. BD*( 1) N 1 - C 14 /102. RY*( 4) C 14 0.35 1.19 0.105 123. BD*( 1) N 1 - C 14 /104. RY*( 6) C 14 0.25 2.00 0.117 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99296 -0.68293 79(v),101(v),128(v),131(v) 134(v),57(v) 2. BD ( 1) N 1 - C 6 0.99296 -0.68292 100(v),34(v),124(v),130(v) 135(v),78(v),79(v) 3. BD ( 1) N 1 - C 10 0.99296 -0.68291 35(v),126(v),129(v),133(v) 57(v),101(v) 4. BD*( 1) N 1 - C 10 0.05933 0.24542 5. BD ( 1) N 1 - C 14 0.99296 -0.68295 56(v),78(v),125(v),127(v) 132(v),34(v) 6. BD ( 1) C 2 - H 3 0.99612 -0.51192 122(v) 7. BD ( 1) C 2 - H 4 0.99612 -0.51192 123(v) 8. BD ( 1) C 2 - H 5 0.99612 -0.51192 4(v) 9. BD ( 1) C 6 - H 7 0.99612 -0.51192 123(v) 10. BD ( 1) C 6 - H 8 0.99612 -0.51192 121(v) 11. BD ( 1) C 6 - H 9 0.99612 -0.51193 4(v) 12. BD ( 1) C 10 - H 11 0.99612 -0.51192 122(v) 13. BD ( 1) C 10 - H 12 0.99612 -0.51192 121(v) 14. BD ( 1) C 10 - H 13 0.99612 -0.51192 123(v) 15. BD ( 1) C 14 - H 15 0.99612 -0.51192 4(v) 16. BD ( 1) C 14 - H 16 0.99612 -0.51192 121(v) 17. BD ( 1) C 14 - H 17 0.99612 -0.51192 122(v) 18. CR ( 1) N 1 0.99979 -14.26618 33(v),55(v),77(v),99(v) 19. CR ( 1) C 2 0.99975 -10.08822 29(v),43(v),47(v),51(v) 20. CR ( 1) C 6 0.99975 -10.08822 31(v),65(v),69(v),73(v) 21. CR ( 1) C 10 0.99975 -10.08822 87(v),91(v),95(v),29(v) 22. CR ( 1) C 14 0.99975 -10.08822 109(v),113(v),117(v) 23. RY*( 1) N 1 0.00431 1.72674 24. RY*( 2) N 1 0.00032 1.91217 25. RY*( 3) N 1 0.00032 1.91217 26. RY*( 4) N 1 0.00027 2.34329 27. RY*( 5) N 1 0.00027 2.34325 28. RY*( 6) N 1 0.00027 2.34328 29. RY*( 7) N 1 0.00013 0.95759 30. RY*( 8) N 1 0.00013 0.95757 31. RY*( 9) N 1 0.00013 0.95759 32. RY*( 10) N 1 0.00004 4.08420 33. RY*( 1) C 2 0.01324 0.65028 34. RY*( 2) C 2 0.00125 0.88377 35. RY*( 3) C 2 0.00125 0.88380 36. RY*( 4) C 2 0.00060 1.44020 37. RY*( 5) C 2 0.00001 4.22682 38. RY*( 6) C 2 0.00000 2.35662 39. RY*( 7) C 2 0.00001 2.22575 40. RY*( 8) C 2 0.00001 2.03587 41. RY*( 9) C 2 0.00001 2.23134 42. RY*( 10) C 2 0.00001 2.10401 43. RY*( 1) H 3 0.01683 0.68035 44. RY*( 2) H 3 0.00002 2.45935 45. RY*( 3) H 3 0.00002 2.85455 46. RY*( 4) H 3 0.00002 2.30954 47. RY ( 1) H 4 0.01684 0.68038 48. RY*( 2) H 4 0.00003 2.35552 49. RY*( 3) H 4 0.00003 2.36832 50. RY*( 4) H 4 0.00000 2.89961 51. RY*( 1) H 5 0.01683 0.68034 52. RY*( 2) H 5 0.00003 2.37052 53. RY*( 3) H 5 0.00003 2.35328 54. RY*( 4) H 5 0.00000 2.89962 55. RY*( 1) C 6 0.01324 0.65029 56. RY*( 2) C 6 0.00125 0.88376 57. RY*( 3) C 6 0.00125 0.88378 58. RY*( 4) C 6 0.00060 1.44019 59. RY*( 5) C 6 0.00001 4.22689 60. RY*( 6) C 6 0.00001 2.21305 61. RY*( 7) C 6 0.00000 2.37601 62. RY*( 8) C 6 0.00001 2.02080 63. RY*( 9) C 6 0.00001 2.03072 64. RY*( 10) C 6 0.00001 2.31297 65. RY*( 1) H 7 0.01683 0.68036 66. RY*( 2) H 7 0.00003 2.37035 67. RY*( 3) H 7 0.00003 2.35347 68. RY*( 4) H 7 0.00000 2.89963 69. RY*( 1) H 8 0.01683 0.68035 70. RY*( 2) H 8 0.00003 2.35503 71. RY*( 3) H 8 0.00003 2.36879 72. RY*( 4) H 8 0.00000 2.89963 73. RY*( 1) H 9 0.01683 0.68035 74. RY*( 2) H 9 0.00002 2.58564 75. RY*( 3) H 9 0.00002 2.31409 76. RY*( 4) H 9 0.00002 2.72371 77. RY*( 1) C 10 0.01324 0.65030 78. RY*( 2) C 10 0.00125 0.88375 79. RY*( 3) C 10 0.00125 0.88380 80. RY*( 4) C 10 0.00060 1.44020 81. RY*( 5) C 10 0.00001 4.22695 82. RY*( 6) C 10 0.00000 2.31660 83. RY*( 7) C 10 0.00001 2.24662 84. RY*( 8) C 10 0.00001 2.08348 85. RY*( 9) C 10 0.00001 2.18448 86. RY*( 10) C 10 0.00001 2.12228 87. RY*( 1) H 11 0.01683 0.68035 88. RY*( 2) H 11 0.00003 2.35723 89. RY*( 3) H 11 0.00003 2.36657 90. RY*( 4) H 11 0.00000 2.89962 91. RY*( 1) H 12 0.01683 0.68036 92. RY*( 2) H 12 0.00003 2.37011 93. RY*( 3) H 12 0.00003 2.35371 94. RY*( 4) H 12 0.00000 2.89961 95. RY*( 1) H 13 0.01683 0.68037 96. RY*( 2) H 13 0.00003 2.36104 97. RY*( 3) H 13 0.00003 2.36277 98. RY*( 4) H 13 0.00000 2.89962 99. RY*( 1) C 14 0.01324 0.65027 100. RY*( 2) C 14 0.00125 0.88376 101. RY*( 3) C 14 0.00125 0.88377 102. RY*( 4) C 14 0.00060 1.44017 103. RY*( 5) C 14 0.00001 4.22689 104. RY*( 6) C 14 0.00001 2.24809 105. RY*( 7) C 14 0.00000 2.28942 106. RY*( 8) C 14 0.00001 2.10516 107. RY*( 9) C 14 0.00001 1.98612 108. RY*( 10) C 14 0.00001 2.32478 109. RY*( 1) H 15 0.01683 0.68035 110. RY*( 2) H 15 0.00003 2.36624 111. RY*( 3) H 15 0.00003 2.35757 112. RY*( 4) H 15 0.00000 2.89961 113. RY*( 1) H 16 0.01683 0.68035 114. RY*( 2) H 16 0.00003 2.36212 115. RY*( 3) H 16 0.00003 2.36168 116. RY*( 4) H 16 0.00000 2.89962 117. RY*( 1) H 17 0.01683 0.68035 118. RY*( 2) H 17 0.00003 2.37061 119. RY*( 3) H 17 0.00003 2.35320 120. RY*( 4) H 17 0.00000 2.89963 121. BD*( 1) N 1 - C 2 0.05931 0.24546 122. BD*( 1) N 1 - C 6 0.05932 0.24544 123. BD*( 1) N 1 - C 14 0.05930 0.24547 124. BD*( 1) C 2 - H 3 0.04701 0.44538 125. BD*( 1) C 2 - H 4 0.04704 0.44538 126. BD*( 1) C 2 - H 5 0.04701 0.44538 127. BD*( 1) C 6 - H 7 0.04702 0.44538 128. BD*( 1) C 6 - H 8 0.04702 0.44539 129. BD*( 1) C 6 - H 9 0.04701 0.44539 130. BD*( 1) C 10 - H 11 0.04701 0.44538 131. BD*( 1) C 10 - H 12 0.04702 0.44538 132. BD*( 1) C 10 - H 13 0.04703 0.44537 133. BD*( 1) C 14 - H 15 0.04701 0.44537 134. BD*( 1) C 14 - H 16 0.04702 0.44537 135. BD*( 1) C 14 - H 17 0.04702 0.44539 ------------------------------- Total Lewis 20.92410 ( 95.1095%) Valence non-Lewis 0.80151 ( 3.6432%) Rydberg non-Lewis 0.27439 ( 1.2472%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99976 -14.26369 2 N 1 S Val( 2S) 0.63134 -0.60275 3 N 1 S Ryd( 3S) 0.00042 1.71993 4 N 1 S Ryd( 4S) 0.00003 4.09831 5 N 1 px Val( 2p) 0.66599 -0.27679 6 N 1 px Ryd( 3p) 0.00012 0.97196 7 N 1 py Val( 2p) 0.66599 -0.27679 8 N 1 py Ryd( 3p) 0.00012 0.97197 9 N 1 pz Val( 2p) 0.66599 -0.27678 10 N 1 pz Ryd( 3p) 0.00012 0.97195 11 N 1 dxy Ryd( 3d) 0.00051 2.31303 12 N 1 dxz Ryd( 3d) 0.00051 2.31583 13 N 1 dyz Ryd( 3d) 0.00035 1.96432 14 N 1 dx2y2 Ryd( 3d) 0.00038 2.03386 15 N 1 dz2 Ryd( 3d) 0.00046 2.20677 16 C 2 S Cor( 1S) 0.99974 -10.08651 17 C 2 S Val( 2S) 0.55455 -0.27449 18 C 2 S Ryd( 3S) 0.00063 1.31388 19 C 2 S Ryd( 4S) 0.00001 4.29233 20 C 2 px Val( 2p) 0.56498 -0.08575 21 C 2 px Ryd( 3p) 0.00128 0.68343 22 C 2 py Val( 2p) 0.63045 -0.09494 23 C 2 py Ryd( 3p) 0.00116 0.71121 24 C 2 pz Val( 2p) 0.44856 -0.06941 25 C 2 pz Ryd( 3p) 0.00148 0.63405 26 C 2 dxy Ryd( 3d) 0.00040 2.49529 27 C 2 dxz Ryd( 3d) 0.00067 2.38772 28 C 2 dyz Ryd( 3d) 0.00013 2.09604 29 C 2 dx2y2 Ryd( 3d) 0.00025 2.23066 30 C 2 dz2 Ryd( 3d) 0.00046 2.27527 31 H 3 S Val( 1S) 0.37822 0.06688 32 H 3 S Ryd( 2S) 0.00060 0.68734 33 H 3 px Ryd( 2p) 0.00006 2.46053 34 H 3 py Ryd( 2p) 0.00016 2.87499 35 H 3 pz Ryd( 2p) 0.00003 2.31374 36 H 4 S Val( 1S) 0.37822 0.06687 37 H 4 S Ryd( 2S) 0.00060 0.68737 38 H 4 px Ryd( 2p) 0.00010 2.63769 39 H 4 py Ryd( 2p) 0.00012 2.70424 40 H 4 pz Ryd( 2p) 0.00003 2.30736 41 H 5 S Val( 1S) 0.37822 0.06688 42 H 5 S Ryd( 2S) 0.00060 0.68733 43 H 5 px Ryd( 2p) 0.00010 2.61558 44 H 5 py Ryd( 2p) 0.00003 2.38326 45 H 5 pz Ryd( 2p) 0.00011 2.65042 46 C 6 S Cor( 1S) 0.99974 -10.08652 47 C 6 S Val( 2S) 0.55455 -0.27449 48 C 6 S Ryd( 3S) 0.00063 1.31388 49 C 6 S Ryd( 4S) 0.00001 4.29232 50 C 6 px Val( 2p) 0.58044 -0.08792 51 C 6 px Ryd( 3p) 0.00125 0.68999 52 C 6 py Val( 2p) 0.44001 -0.06821 53 C 6 py Ryd( 3p) 0.00150 0.63041 54 C 6 pz Val( 2p) 0.62354 -0.09396 55 C 6 pz Ryd( 3p) 0.00118 0.70828 56 C 6 dxy Ryd( 3d) 0.00061 2.38963 57 C 6 dxz Ryd( 3d) 0.00041 2.50291 58 C 6 dyz Ryd( 3d) 0.00017 2.08652 59 C 6 dx2y2 Ryd( 3d) 0.00029 2.12616 60 C 6 dz2 Ryd( 3d) 0.00044 2.37974 61 H 7 S Val( 1S) 0.37822 0.06688 62 H 7 S Ryd( 2S) 0.00060 0.68734 63 H 7 px Ryd( 2p) 0.00011 2.67650 64 H 7 py Ryd( 2p) 0.00011 2.61789 65 H 7 pz Ryd( 2p) 0.00003 2.35488 66 H 8 S Val( 1S) 0.37822 0.06688 67 H 8 S Ryd( 2S) 0.00060 0.68734 68 H 8 px Ryd( 2p) 0.00007 2.50686 69 H 8 py Ryd( 2p) 0.00003 2.30276 70 H 8 pz Ryd( 2p) 0.00015 2.83967 71 H 9 S Val( 1S) 0.37822 0.06688 72 H 9 S Ryd( 2S) 0.00060 0.68733 73 H 9 px Ryd( 2p) 0.00009 2.58916 74 H 9 py Ryd( 2p) 0.00003 2.31841 75 H 9 pz Ryd( 2p) 0.00013 2.74172 76 C 10 S Cor( 1S) 0.99974 -10.08652 77 C 10 S Val( 2S) 0.55455 -0.27449 78 C 10 S Ryd( 3S) 0.00063 1.31389 79 C 10 S Ryd( 4S) 0.00001 4.29231 80 C 10 px Val( 2p) 0.53377 -0.08137 81 C 10 px Ryd( 3p) 0.00133 0.67019 82 C 10 py Val( 2p) 0.62025 -0.09350 83 C 10 py Ryd( 3p) 0.00118 0.70688 84 C 10 pz Val( 2p) 0.48997 -0.07522 85 C 10 pz Ryd( 3p) 0.00141 0.65163 86 C 10 dxy Ryd( 3d) 0.00041 2.47052 87 C 10 dxz Ryd( 3d) 0.00073 2.39341 88 C 10 dyz Ryd( 3d) 0.00019 2.11418 89 C 10 dx2y2 Ryd( 3d) 0.00026 2.20597 90 C 10 dz2 Ryd( 3d) 0.00034 2.30084 91 H 11 S Val( 1S) 0.37822 0.06688 92 H 11 S Ryd( 2S) 0.00060 0.68733 93 H 11 px Ryd( 2p) 0.00006 2.44880 94 H 11 py Ryd( 2p) 0.00016 2.86001 95 H 11 pz Ryd( 2p) 0.00003 2.34043 96 H 12 S Val( 1S) 0.37822 0.06688 97 H 12 S Ryd( 2S) 0.00060 0.68735 98 H 12 px Ryd( 2p) 0.00008 2.52179 99 H 12 py Ryd( 2p) 0.00003 2.35256 100 H 12 pz Ryd( 2p) 0.00014 2.77492 101 H 13 S Val( 1S) 0.37822 0.06687 102 H 13 S Ryd( 2S) 0.00060 0.68736 103 H 13 px Ryd( 2p) 0.00010 2.62460 104 H 13 py Ryd( 2p) 0.00012 2.71116 105 H 13 pz Ryd( 2p) 0.00002 2.31349 106 C 14 S Cor( 1S) 0.99974 -10.08652 107 C 14 S Val( 2S) 0.55454 -0.27449 108 C 14 S Ryd( 3S) 0.00063 1.31385 109 C 14 S Ryd( 4S) 0.00001 4.29234 110 C 14 px Val( 2p) 0.51279 -0.07843 111 C 14 px Ryd( 3p) 0.00137 0.66128 112 C 14 py Val( 2p) 0.50128 -0.07681 113 C 14 py Ryd( 3p) 0.00139 0.65639 114 C 14 pz Val( 2p) 0.62994 -0.09486 115 C 14 pz Ryd( 3p) 0.00116 0.71098 116 C 14 dxy Ryd( 3d) 0.00077 2.38474 117 C 14 dxz Ryd( 3d) 0.00038 2.46662 118 C 14 dyz Ryd( 3d) 0.00016 2.12697 119 C 14 dx2y2 Ryd( 3d) 0.00015 2.12332 120 C 14 dz2 Ryd( 3d) 0.00047 2.38330 121 H 15 S Val( 1S) 0.37822 0.06687 122 H 15 S Ryd( 2S) 0.00060 0.68734 123 H 15 px Ryd( 2p) 0.00009 2.56161 124 H 15 py Ryd( 2p) 0.00003 2.35370 125 H 15 pz Ryd( 2p) 0.00012 2.73394 126 H 16 S Val( 1S) 0.37822 0.06687 127 H 16 S Ryd( 2S) 0.00060 0.68734 128 H 16 px Ryd( 2p) 0.00007 2.48067 129 H 16 py Ryd( 2p) 0.00002 2.31614 130 H 16 pz Ryd( 2p) 0.00016 2.85244 131 H 17 S Val( 1S) 0.37822 0.06688 132 H 17 S Ryd( 2S) 0.00060 0.68734 133 H 17 px Ryd( 2p) 0.00007 2.47322 134 H 17 py Ryd( 2p) 0.00015 2.80192 135 H 17 pz Ryd( 2p) 0.00003 2.37414 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.13209 0.99976 2.62931 0.00302 3.63209 C 2 -0.20477 0.99974 2.19854 0.00649 3.20477 H 3 0.12093 0.00000 0.37822 0.00085 0.37907 H 4 0.12093 0.00000 0.37822 0.00085 0.37907 H 5 0.12093 0.00000 0.37822 0.00085 0.37907 C 6 -0.20476 0.99974 2.19854 0.00649 3.20476 H 7 0.12093 0.00000 0.37822 0.00085 0.37907 H 8 0.12093 0.00000 0.37822 0.00085 0.37907 H 9 0.12093 0.00000 0.37822 0.00085 0.37907 C 10 -0.20476 0.99974 2.19854 0.00649 3.20476 H 11 0.12093 0.00000 0.37822 0.00085 0.37907 H 12 0.12093 0.00000 0.37822 0.00085 0.37907 H 13 0.12093 0.00000 0.37822 0.00085 0.37907 C 14 -0.20477 0.99974 2.19855 0.00649 3.20477 H 15 0.12093 0.00000 0.37822 0.00085 0.37907 H 16 0.12093 0.00000 0.37822 0.00085 0.37907 H 17 0.12093 0.00000 0.37822 0.00085 0.37907 ======================================================================= * Total * 0.50000 4.99870 15.96213 0.03917 21.00000 Natural Population -------------------------------------------------------- Core 4.99870 ( 99.9739% of 5) Valence 15.96213 ( 99.7633% of 16) Natural Minimal Basis 20.96083 ( 99.8135% of 21) Natural Rydberg Basis 0.03917 ( 0.1865% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.63)2p( 2.00) C 2 [core]2S( 0.55)2p( 1.64) H 3 1S( 0.38) H 4 1S( 0.38) H 5 1S( 0.38) C 6 [core]2S( 0.55)2p( 1.64) H 7 1S( 0.38) H 8 1S( 0.38) H 9 1S( 0.38) C 10 [core]2S( 0.55)2p( 1.64) H 11 1S( 0.38) H 12 1S( 0.38) H 13 1S( 0.38) C 14 [core]2S( 0.55)2p( 1.64) H 15 1S( 0.38) H 16 1S( 0.38) H 17 1S( 0.38) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.91540 0.08460 5 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.99869 ( 99.974% of 5) Valence Lewis 15.91671 ( 99.479% of 16) ================== ============================ Total Lewis 20.91540 ( 99.597% of 21) ----------------------------------------------------- Valence non-Lewis 0.06397 ( 0.305% of 21) Rydberg non-Lewis 0.02063 ( 0.098% of 21) ================== ============================ Total non-Lewis 0.08460 ( 0.403% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99252) BD ( 1) N 1 - C 2 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 -0.4460 0.0003 0.0486 0.0000 -0.7406 0.0006 -0.0009 0.0135 -0.0015 0.0040 0.0106 ( 34.05%) 0.5835* C 2 s( 19.32%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 0.4616 0.0217 -0.0504 -0.0024 0.7665 0.0360 -0.0021 0.0319 -0.0035 0.0095 0.0250 2. (0.99252) BD ( 1) N 1 - C 6 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 0.3905 -0.0003 0.7577 -0.0006 0.1520 -0.0001 0.0121 0.0024 0.0047 -0.0086 -0.0081 ( 34.05%) 0.5835* C 6 s( 19.32%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 -0.4042 -0.0190 -0.7843 -0.0368 -0.1574 -0.0074 0.0286 0.0057 0.0111 -0.0204 -0.0190 3. (0.99252) BD ( 1) N 1 - C 10 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 0.5409 -0.0004 0.1817 -0.0001 -0.6512 0.0005 -0.0040 0.0144 0.0049 -0.0053 -0.0062 ( 34.05%) 0.5835* C 10 s( 19.32%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 -0.5599 -0.0263 -0.1880 -0.0088 0.6741 0.0317 -0.0095 0.0340 0.0114 -0.0125 -0.0146 4. (0.99252) BD ( 1) N 1 - C 14 ( 65.95%) 0.8121* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0072 0.0000 0.5963 -0.0005 -0.6246 0.0005 -0.0627 0.0000 -0.0153 -0.0015 0.0016 -0.0007 -0.0087 ( 34.05%) 0.5835* C 14 s( 19.32%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 -0.6172 -0.0290 0.6466 0.0304 0.0648 0.0030 -0.0360 -0.0036 0.0038 -0.0017 -0.0206 5. (0.99555) BD ( 1) C 2 - H 3 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.3719 0.0088 0.7596 -0.0070 0.1212 0.0184 -0.0133 0.0018 -0.0004 0.0147 0.0126 ( 37.89%) 0.6155* H 3 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0102 -0.0195 -0.0041 6. (0.99555) BD ( 1) C 2 - H 4 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.5777 0.0073 -0.6225 0.0034 -0.0936 0.0200 0.0176 0.0079 -0.0075 0.0040 0.0104 ( 37.89%) 0.6155* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0155 0.0161 0.0014 7. (0.99555) BD ( 1) C 2 - H 5 ( 62.11%) 0.7881* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.5594 -0.0158 0.1797 -0.0001 -0.6203 -0.0147 0.0063 -0.0199 -0.0047 0.0098 -0.0001 ( 37.89%) 0.6155* H 5 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0138 -0.0047 0.0170 8. (0.99555) BD ( 1) C 6 - H 7 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.6125 0.0148 0.5930 0.0153 0.0562 0.0035 -0.0198 -0.0016 0.0002 0.0077 -0.0099 ( 37.89%) 0.6155* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0153 -0.0163 -0.0017 9. (0.99555) BD ( 1) C 6 - H 8 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.4295 0.0070 -0.0802 0.0204 0.7342 -0.0015 -0.0059 0.0145 -0.0087 0.0039 0.0148 ( 37.89%) 0.6155* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0116 0.0011 -0.0192 10. (0.99555) BD ( 1) C 6 - H 9 ( 62.11%) 0.7881* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.5247 0.0062 0.1500 0.0186 -0.6574 0.0089 -0.0009 -0.0182 -0.0019 0.0073 0.0128 ( 37.89%) 0.6155* H 9 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0141 -0.0049 0.0168 11. (0.99555) BD ( 1) C 10 - H 11 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.3679 -0.0114 -0.7500 0.0009 -0.1791 0.0183 0.0110 0.0065 0.0122 -0.0132 -0.0081 ( 37.89%) 0.6155* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0102 0.0196 0.0038 12. (0.99555) BD ( 1) C 10 - H 12 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.4684 -0.0176 -0.0410 -0.0044 0.7134 0.0116 -0.0010 0.0212 0.0002 0.0079 0.0063 ( 37.89%) 0.6155* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0114 0.0013 -0.0193 13. (0.99555) BD ( 1) C 10 - H 13 ( 62.11%) 0.7881* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.5737 -0.0098 0.6321 -0.0095 0.0354 0.0167 -0.0189 0.0039 -0.0018 -0.0063 -0.0118 ( 37.89%) 0.6155* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0155 -0.0161 -0.0018 14. (0.99555) BD ( 1) C 14 - H 15 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.5161 0.0117 0.2078 -0.0179 -0.6484 0.0032 0.0095 -0.0151 -0.0113 0.0025 0.0101 ( 37.89%) 0.6155* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0141 -0.0045 0.0168 15. (0.99555) BD ( 1) C 14 - H 16 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 0.4209 0.0124 -0.0227 -0.0161 0.7432 -0.0072 0.0035 0.0142 0.0030 0.0030 0.0179 ( 37.89%) 0.6155* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0117 0.0014 -0.0191 16. (0.99555) BD ( 1) C 14 - H 17 ( 62.11%) 0.7881* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.4154 -0.0187 0.7315 0.0108 0.1495 0.0005 -0.0204 -0.0042 -0.0048 0.0039 0.0089 ( 37.89%) 0.6155* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0099 -0.0197 -0.0039 17. (0.99976) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 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. (0.99973) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99973) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99973) CR ( 1) C 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99973) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00035) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0137 0.9516 -0.3072 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0001 23. (0.00033) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0806 -0.1777 0.9198 0.0222 0.3398 24. (0.00033) RY*( 3) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2165 0.1237 0.1834 0.8453 -0.4356 25. (0.00028) RY*( 4) N 1 s( 0.00%)p 1.00( 2.62%)d37.18( 97.38%) 0.0000 0.0000 0.0002 -0.0001 -0.0038 -0.0297 0.0191 0.1504 0.0061 0.0478 -0.9521 0.0134 -0.0776 0.2459 -0.0250 26. (0.00028) RY*( 5) N 1 s( 0.00%)p 1.00( 2.63%)d37.05( 97.37%) 0.0000 0.0000 0.0002 -0.0001 -0.0043 -0.0345 -0.0068 -0.0538 0.0187 0.1476 -0.0436 0.9552 0.1810 -0.1627 0.0100 27. (0.00028) RY*( 6) N 1 s( 0.00%)p 1.00( 2.62%)d37.18( 97.38%) 0.0000 0.0000 -0.0001 0.0000 0.0195 0.1539 0.0022 0.0173 0.0053 0.0422 0.1158 0.1242 -0.2802 0.4366 0.8221 28. (0.00012) RY*( 7) N 1 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 -0.0065 -0.0025 0.9870 0.0470 -0.1492 -0.0117 -0.0057 -0.0348 29. (0.00012) RY*( 8) N 1 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 0.0000 0.0000 0.0001 0.0000 -0.0025 0.9870 0.0000 0.0061 0.0000 0.0042 -0.0471 0.0141 0.0478 -0.0668 -0.1288 30. (0.00012) RY*( 9) N 1 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0061 0.0025 -0.9870 0.0000 -0.0065 -0.1413 -0.0467 -0.0262 0.0536 0.0095 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00128) RY*( 1) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0097 0.8084 0.0000 0.0030 -0.0058 -0.4867 -0.0576 0.1804 0.0408 0.0738 -0.2577 33. (0.00128) RY*( 2) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0001 0.0000 0.0003 0.0248 0.0113 0.9422 0.0006 0.0469 0.2289 0.0406 0.2342 -0.0215 0.0081 34. (0.00075) RY*( 3) C 2 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 0.0214 -0.3044 -0.0023 0.0331 0.0356 -0.5054 -0.0063 0.0952 -0.0104 0.0283 0.0745 35. (0.00014) RY*( 4) C 2 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5471 0.2292 -0.0205 0.4047 0.0022 -0.0442 -0.0340 0.6721 -0.0086 0.1298 -0.0142 0.0386 0.1016 36. (0.00000) RY*( 5) C 2 s( 97.33%)p 0.03( 2.58%)d 0.00( 0.09%) 37. (0.00000) RY*( 6) C 2 s( 0.01%)p 1.00( 5.88%)d16.01( 94.11%) 38. (0.00001) RY*( 7) C 2 s( 2.24%)p 1.86( 4.15%)d41.88( 93.62%) 39. (0.00001) RY*( 8) C 2 s( 0.02%)p99.99( 5.38%)d99.99( 94.60%) 40. (0.00001) RY*( 9) C 2 s( 0.18%)p 3.69( 0.67%)d99.99( 99.15%) 41. (0.00001) RY*(10) C 2 s( 1.63%)p 4.04( 6.60%)d56.20( 91.77%) 42. (0.00033) RY*( 1) H 3 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0097 -0.0747 0.0618 43. (0.00002) RY*( 2) H 3 s( 0.02%)p99.99( 99.98%) 44. (0.00001) RY*( 3) H 3 s( 0.60%)p99.99( 99.40%) 45. (0.00002) RY*( 4) H 3 s( 0.38%)p99.99( 99.62%) 46. (0.00033) RY*( 1) H 4 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0092 0.0525 0.0816 47. (0.00003) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 48. (0.00002) RY*( 3) H 4 s( 0.78%)p99.99( 99.22%) 49. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 50. (0.00033) RY*( 1) H 5 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0955 0.0117 0.0158 51. (0.00002) RY*( 2) H 5 s( 0.89%)p99.99( 99.11%) 52. (0.00003) RY*( 3) H 5 s( 0.01%)p 1.00( 99.99%) 53. (0.00000) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 54. (0.00128) RY*( 1) C 6 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0101 0.8398 -0.0052 -0.4301 -0.0002 -0.0141 -0.2204 -0.0426 0.0449 -0.2264 -0.0756 55. (0.00128) RY*( 2) C 6 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0001 0.0000 -0.0008 -0.0632 -0.0018 -0.1538 0.0111 0.9289 0.0525 -0.2179 -0.2236 -0.0234 -0.0929 56. (0.00075) RY*( 3) C 6 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 -0.0188 0.2665 -0.0364 0.5171 -0.0073 0.1036 0.0852 0.0171 0.0332 -0.0607 -0.0566 57. (0.00014) RY*( 4) C 6 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5471 0.2292 0.0179 -0.3544 0.0348 -0.6876 0.0070 -0.1380 0.1163 0.0234 0.0453 -0.0828 -0.0772 58. (0.00000) RY*( 5) C 6 s( 97.33%)p 0.03( 2.58%)d 0.00( 0.10%) 59. (0.00001) RY*( 6) C 6 s( 1.78%)p 3.23( 5.76%)d51.85( 92.45%) 60. (0.00000) RY*( 7) C 6 s( 0.07%)p78.20( 5.30%)d99.99( 94.64%) 61. (0.00001) RY*( 8) C 6 s( 0.25%)p20.55( 5.05%)d99.99( 94.70%) 62. (0.00001) RY*( 9) C 6 s( 1.12%)p 4.56( 5.12%)d83.48( 93.75%) 63. (0.00001) RY*(10) C 6 s( 0.87%)p 1.66( 1.44%)d99.99( 97.69%) 64. (0.00033) RY*( 1) H 7 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0949 -0.0201 -0.0098 65. (0.00002) RY*( 2) H 7 s( 0.88%)p99.99( 99.12%) 66. (0.00003) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 67. (0.00000) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 68. (0.00033) RY*( 1) H 8 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0011 -0.0821 0.0526 69. (0.00003) RY*( 2) H 8 s( 0.09%)p99.99( 99.91%) 70. (0.00002) RY*( 3) H 8 s( 0.81%)p99.99( 99.19%) 71. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 72. (0.00033) RY*( 1) H 9 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0098 -0.0608 -0.0755 73. (0.00001) RY*( 2) H 9 s( 0.03%)p99.99( 99.97%) 74. (0.00002) RY*( 3) H 9 s( 0.37%)p99.99( 99.63%) 75. (0.00002) RY*( 4) H 9 s( 0.60%)p99.99( 99.40%) 76. (0.00128) RY*( 1) C 10 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0002 0.0000 -0.0016 -0.1314 0.0111 0.9226 0.0018 0.1483 0.2534 0.0662 -0.1653 -0.1050 -0.0498 77. (0.00128) RY*( 2) C 10 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.7250 0.0001 0.0061 0.0072 0.6040 0.0378 -0.1038 0.0534 0.0822 -0.2960 78. (0.00075) RY*( 3) C 10 s( 63.36%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 0.0260 -0.3691 0.0087 -0.1241 -0.0313 0.4444 0.0282 -0.1015 -0.0340 0.0374 0.0435 79. (0.00014) RY*( 4) C 10 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.89%) 0.0000 0.0143 0.5471 0.2292 -0.0248 0.4909 -0.0083 0.1648 0.0299 -0.5910 0.0386 -0.1385 -0.0465 0.0510 0.0593 80. (0.00000) RY*( 5) C 10 s( 97.36%)p 0.03( 2.62%)d 0.00( 0.02%) 81. (0.00000) RY*( 6) C 10 s( 0.21%)p33.11( 6.91%)d99.99( 92.88%) 82. (0.00001) RY*( 7) C 10 s( 2.69%)p 0.75( 2.03%)d35.40( 95.28%) 83. (0.00001) RY*( 8) C 10 s( 0.29%)p 9.90( 2.88%)d99.99( 96.83%) 84. (0.00001) RY*( 9) C 10 s( 0.34%)p 5.08( 1.74%)d99.99( 97.91%) 85. (0.00001) RY*(10) C 10 s( 0.52%)p17.32( 9.07%)d99.99( 90.41%) 86. (0.00033) RY*( 1) H 11 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0194 -0.0512 -0.0807 87. (0.00002) RY*( 2) H 11 s( 0.21%)p99.99( 99.79%) 88. (0.00002) RY*( 3) H 11 s( 0.69%)p99.99( 99.31%) 89. (0.00000) RY*( 4) H 11 s( 0.10%)p99.99( 99.90%) 90. (0.00033) RY*( 1) H 12 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0965 0.0141 0.0015 91. (0.00002) RY*( 2) H 12 s( 0.87%)p99.99( 99.13%) 92. (0.00003) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 93. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 94. (0.00033) RY*( 1) H 13 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0005 0.0761 -0.0609 95. (0.00002) RY*( 2) H 13 s( 0.59%)p99.99( 99.41%) 96. (0.00002) RY*( 3) H 13 s( 0.31%)p99.99( 99.69%) 97. (0.00000) RY*( 4) H 13 s( 0.10%)p99.99( 99.90%) 98. (0.00128) RY*( 1) C 14 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0001 0.0000 0.0082 0.6827 0.0078 0.6515 0.0000 0.0016 0.0554 0.0430 0.0499 -0.3116 -0.0700 99. (0.00128) RY*( 2) C 14 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0460 -0.0006 -0.0505 0.0113 0.9412 0.0446 -0.2779 0.1736 -0.0033 0.0029 100. (0.00075) RY*( 3) C 14 s( 63.35%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 -0.0287 0.4069 0.0300 -0.4264 0.0030 -0.0428 -0.1073 -0.0108 0.0113 -0.0050 -0.0614 101. (0.00014) RY*( 4) C 14 s( 35.21%)p 1.76( 61.89%)d 0.08( 2.89%) 0.0000 0.0143 0.5471 0.2293 0.0274 -0.5411 -0.0287 0.5668 -0.0029 0.0569 -0.1464 -0.0147 0.0154 -0.0068 -0.0837 102. (0.00000) RY*( 5) C 14 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.01%) 103. (0.00001) RY*( 6) C 14 s( 2.98%)p 0.31( 0.92%)d32.29( 96.10%) 104. (0.00000) RY*( 7) C 14 s( 0.03%)p99.99( 8.18%)d99.99( 91.79%) 105. (0.00001) RY*( 8) C 14 s( 0.03%)p99.99( 3.04%)d99.99( 96.93%) 106. (0.00001) RY*( 9) C 14 s( 0.01%)p 1.00( 9.84%)d 9.16( 90.15%) 107. (0.00001) RY*(10) C 14 s( 1.00%)p 0.64( 0.65%)d97.90( 98.35%) 108. (0.00033) RY*( 1) H 15 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0112 0.0807 -0.0535 109. (0.00002) RY*( 2) H 15 s( 0.67%)p99.99( 99.33%) 110. (0.00002) RY*( 3) H 15 s( 0.22%)p99.99( 99.78%) 111. (0.00000) RY*( 4) H 15 s( 0.10%)p99.99( 99.90%) 112. (0.00033) RY*( 1) H 16 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0200 0.0595 0.0746 113. (0.00002) RY*( 2) H 16 s( 0.42%)p99.99( 99.58%) 114. (0.00002) RY*( 3) H 16 s( 0.48%)p99.99( 99.52%) 115. (0.00000) RY*( 4) H 16 s( 0.10%)p99.99( 99.90%) 116. (0.00033) RY*( 1) H 17 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0970 -0.0058 -0.0076 117. (0.00002) RY*( 2) H 17 s( 0.90%)p99.99( 99.10%) 118. (0.00003) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.10%)p99.99( 99.90%) 120. (0.00869) BD*( 1) N 1 - C 2 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 0.4460 -0.0003 -0.0486 0.0000 0.7406 -0.0006 0.0009 -0.0135 0.0015 -0.0040 -0.0106 ( 65.95%) -0.8121* C 2 s( 19.32%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 -0.4616 -0.0217 0.0504 0.0024 -0.7665 -0.0360 0.0021 -0.0319 0.0035 -0.0095 -0.0250 121. (0.00869) BD*( 1) N 1 - C 6 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0072 0.0000 -0.3905 0.0003 -0.7577 0.0006 -0.1520 0.0001 -0.0121 -0.0024 -0.0047 0.0086 0.0081 ( 65.95%) -0.8121* C 6 s( 19.32%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 0.4042 0.0190 0.7843 0.0368 0.1574 0.0074 -0.0286 -0.0057 -0.0111 0.0204 0.0190 122. (0.00869) BD*( 1) N 1 - C 10 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0072 0.0000 -0.5409 0.0004 -0.1817 0.0001 0.6512 -0.0005 0.0040 -0.0144 -0.0049 0.0053 0.0062 ( 65.95%) -0.8121* C 10 s( 19.32%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 0.5599 0.0263 0.1880 0.0088 -0.6741 -0.0317 0.0095 -0.0340 -0.0114 0.0125 0.0146 123. (0.00869) BD*( 1) N 1 - C 14 ( 34.05%) 0.5835* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0072 0.0000 -0.5963 0.0005 0.6246 -0.0005 0.0627 0.0000 0.0153 0.0015 -0.0016 0.0007 0.0087 ( 65.95%) -0.8121* C 14 s( 19.32%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 0.6172 0.0290 -0.6466 -0.0304 -0.0648 -0.0030 0.0360 0.0036 -0.0038 0.0017 0.0206 124. (0.00243) BD*( 1) C 2 - H 3 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.3719 -0.0088 -0.7596 0.0070 -0.1212 -0.0184 0.0133 -0.0018 0.0004 -0.0147 -0.0126 ( 62.11%) -0.7881* H 3 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0102 0.0195 0.0041 125. (0.00243) BD*( 1) C 2 - H 4 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.5777 -0.0073 0.6225 -0.0034 0.0936 -0.0200 -0.0176 -0.0079 0.0075 -0.0040 -0.0104 ( 62.11%) -0.7881* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0155 -0.0161 -0.0014 126. (0.00243) BD*( 1) C 2 - H 5 ( 37.89%) 0.6155* C 2 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.5594 0.0158 -0.1797 0.0001 0.6203 0.0147 -0.0063 0.0199 0.0047 -0.0098 0.0001 ( 62.11%) -0.7881* H 5 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0138 0.0047 -0.0170 127. (0.00243) BD*( 1) C 6 - H 7 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.6125 -0.0148 -0.5930 -0.0153 -0.0562 -0.0035 0.0198 0.0016 -0.0002 -0.0077 0.0099 ( 62.11%) -0.7881* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0153 0.0163 0.0017 128. (0.00243) BD*( 1) C 6 - H 8 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.4295 -0.0070 0.0802 -0.0204 -0.7342 0.0015 0.0059 -0.0145 0.0087 -0.0039 -0.0148 ( 62.11%) -0.7881* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0116 -0.0011 0.0192 129. (0.00243) BD*( 1) C 6 - H 9 ( 37.89%) 0.6155* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.5247 -0.0062 -0.1500 -0.0186 0.6574 -0.0089 0.0009 0.0182 0.0019 -0.0073 -0.0128 ( 62.11%) -0.7881* H 9 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0141 0.0049 -0.0168 130. (0.00243) BD*( 1) C 10 - H 11 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.3679 0.0114 0.7500 -0.0009 0.1791 -0.0183 -0.0110 -0.0065 -0.0122 0.0132 0.0081 ( 62.11%) -0.7881* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0102 -0.0196 -0.0038 131. (0.00243) BD*( 1) C 10 - H 12 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.4684 0.0176 0.0410 0.0044 -0.7134 -0.0116 0.0010 -0.0212 -0.0002 -0.0079 -0.0063 ( 62.11%) -0.7881* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0114 -0.0013 0.0193 132. (0.00243) BD*( 1) C 10 - H 13 ( 37.89%) 0.6155* C 10 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 0.5737 0.0098 -0.6321 0.0095 -0.0354 -0.0167 0.0189 -0.0039 0.0018 0.0063 0.0118 ( 62.11%) -0.7881* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0155 0.0161 0.0018 133. (0.00243) BD*( 1) C 14 - H 15 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.5161 -0.0117 -0.2078 0.0179 0.6484 -0.0032 -0.0095 0.0151 0.0113 -0.0025 -0.0101 ( 62.11%) -0.7881* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0141 0.0045 -0.0168 134. (0.00243) BD*( 1) C 14 - H 16 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 -0.5186 -0.0019 0.0000 -0.4209 -0.0124 0.0227 0.0161 -0.7432 0.0072 -0.0035 -0.0142 -0.0030 -0.0030 -0.0179 ( 62.11%) -0.7881* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0117 -0.0014 0.0191 135. (0.00243) BD*( 1) C 14 - H 17 ( 37.89%) 0.6155* C 14 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.06%) 0.0000 0.5186 0.0019 0.0000 -0.4154 0.0187 -0.7315 -0.0108 -0.1495 -0.0005 0.0204 0.0042 0.0048 -0.0039 -0.0089 ( 62.11%) -0.7881* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0099 0.0197 0.0039 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 96.9 244.7 99.4 243.2 2.9 -- -- -- 6. BD ( 1) C 2 - H 4 82.4 132.3 85.1 133.4 2.9 -- -- -- 7. BD ( 1) C 2 - H 5 135.1 17.4 138.0 18.3 2.9 -- -- -- 8. BD ( 1) C 6 - H 7 86.5 137.4 86.0 134.5 2.9 -- -- -- 9. BD ( 1) C 6 - H 8 30.6 346.6 31.0 352.2 2.9 -- -- -- 10. BD ( 1) C 6 - H 9 141.2 14.2 139.3 17.6 2.9 -- -- -- 11. BD ( 1) C 10 - H 11 103.4 244.6 100.8 243.1 2.9 -- -- -- 12. BD ( 1) C 10 - H 12 34.8 355.7 32.0 354.2 2.9 -- -- -- 13. BD ( 1) C 10 - H 13 88.7 131.3 86.5 133.1 2.9 -- -- -- 14. BD ( 1) C 14 - H 15 139.7 24.1 139.0 19.8 2.9 -- -- -- 15. BD ( 1) C 14 - H 16 28.6 359.1 30.6 354.9 2.9 -- -- -- 16. BD ( 1) C 14 - H 17 100.0 239.0 100.1 241.9 2.9 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.43 1.56 0.033 1. BD ( 1) N 1 - C 2 / 77. RY*( 2) C 10 0.57 1.56 0.038 1. BD ( 1) N 1 - C 2 / 99. RY*( 2) C 14 0.50 1.56 0.035 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 1. BD ( 1) N 1 - C 2 /128. BD*( 1) C 6 - H 8 0.47 1.13 0.029 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 0.47 1.13 0.029 1. BD ( 1) N 1 - C 2 /134. BD*( 1) C 14 - H 16 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.51 1.56 0.036 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.43 1.56 0.033 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.55 1.56 0.037 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 2. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.47 1.13 0.029 2. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 0.55 1.56 0.037 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 0.43 1.56 0.033 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.34 1.56 0.029 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.25 0.93 0.019 3. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.47 1.13 0.029 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 / 33. RY*( 2) C 2 0.32 1.56 0.028 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.57 1.56 0.038 4. BD ( 1) N 1 - C 14 / 76. RY*( 1) C 10 0.42 1.56 0.032 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.25 0.93 0.019 4. BD ( 1) N 1 - C 14 /125. BD*( 1) C 2 - H 4 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 0.47 1.13 0.029 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 0.47 1.13 0.029 5. BD ( 1) C 2 - H 3 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 1.26 0.76 0.039 14. BD ( 1) C 14 - H 15 /122. BD*( 1) N 1 - C 10 1.26 0.76 0.039 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 1.26 0.76 0.039 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 1.26 0.76 0.039 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.36 15.47 0.094 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.36 15.47 0.094 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.36 15.47 0.094 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.36 15.47 0.094 18. CR ( 1) C 2 / 28. RY*( 7) N 1 0.34 11.05 0.077 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.29 10.76 0.071 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.29 10.76 0.071 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.29 10.76 0.071 19. CR ( 1) C 6 / 30. RY*( 9) N 1 0.36 11.05 0.079 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.29 10.76 0.071 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.29 10.76 0.071 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.29 10.76 0.071 20. CR ( 1) C 10 / 28. RY*( 7) N 1 0.27 11.05 0.069 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.29 10.76 0.071 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.29 10.76 0.071 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.29 10.76 0.071 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.29 10.76 0.071 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.29 10.76 0.071 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.29 10.76 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 0.99252 -0.67845 77(v),99(v),128(v),131(v) 134(v),55(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 0.99252 -0.67843 98(v),33(v),124(v),130(v) 135(v),76(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 0.99252 -0.67842 32(v),126(v),129(v),133(v) 55(v),99(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 0.99252 -0.67846 54(v),125(v),127(v),132(v) 76(v),33(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 0.99555 -0.50743 121(v) 6. BD ( 1) C 2 - H 4 0.99555 -0.50743 123(v) 7. BD ( 1) C 2 - H 5 0.99555 -0.50743 122(v) 8. BD ( 1) C 6 - H 7 0.99555 -0.50743 123(v) 9. BD ( 1) C 6 - H 8 0.99555 -0.50743 120(v) 10. BD ( 1) C 6 - H 9 0.99555 -0.50743 122(v) 11. BD ( 1) C 10 - H 11 0.99555 -0.50743 121(v) 12. BD ( 1) C 10 - H 12 0.99555 -0.50743 120(v) 13. BD ( 1) C 10 - H 13 0.99555 -0.50742 123(v) 14. BD ( 1) C 14 - H 15 0.99555 -0.50743 122(v) 15. BD ( 1) C 14 - H 16 0.99555 -0.50743 120(v) 16. BD ( 1) C 14 - H 17 0.99555 -0.50743 121(v) 17. CR ( 1) N 1 0.99976 -14.26381 34(v),100(v),56(v),78(v) 18. CR ( 1) C 2 0.99973 -10.08640 28(v),42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.08641 30(v),64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.08641 86(v),90(v),94(v),28(v) 21. CR ( 1) C 14 0.99973 -10.08641 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.82522 23. RY*( 2) N 1 0.00033 1.91347 24. RY*( 3) N 1 0.00033 1.91347 25. RY*( 4) N 1 0.00028 2.34097 26. RY*( 5) N 1 0.00028 2.34091 27. RY*( 6) N 1 0.00028 2.34097 28. RY*( 7) N 1 0.00012 0.96456 29. RY*( 8) N 1 0.00012 0.96452 30. RY*( 9) N 1 0.00012 0.96455 31. RY*( 10) N 1 0.00000 3.99058 32. RY*( 1) C 2 0.00128 0.87890 33. RY*( 2) C 2 0.00128 0.87887 34. RY*( 3) C 2 0.00075 1.20586 35. RY*( 4) C 2 0.00014 1.05614 36. RY*( 5) C 2 0.00000 3.99542 37. RY*( 6) C 2 0.00000 2.36397 38. RY*( 7) C 2 0.00001 2.27757 39. RY*( 8) C 2 0.00001 2.04509 40. RY*( 9) C 2 0.00001 2.22482 41. RY*( 10) C 2 0.00001 2.15997 42. RY*( 1) H 3 0.00033 0.67850 43. RY*( 2) H 3 0.00002 2.45903 44. RY*( 3) H 3 0.00001 2.87232 45. RY*( 4) H 3 0.00002 2.30663 46. RY*( 1) H 4 0.00033 0.67854 47. RY*( 2) H 4 0.00003 2.35583 48. RY*( 3) H 4 0.00002 2.36467 49. RY*( 4) H 4 0.00000 2.91748 50. RY*( 1) H 5 0.00033 0.67850 51. RY*( 2) H 5 0.00002 2.36612 52. RY*( 3) H 5 0.00003 2.35433 53. RY*( 4) H 5 0.00000 2.91750 54. RY*( 1) C 6 0.00128 0.87886 55. RY*( 2) C 6 0.00128 0.87888 56. RY*( 3) C 6 0.00075 1.20585 57. RY*( 4) C 6 0.00014 1.05615 58. RY*( 5) C 6 0.00000 3.99564 59. RY*( 6) C 6 0.00001 2.25838 60. RY*( 7) C 6 0.00000 2.38312 61. RY*( 8) C 6 0.00001 2.03484 62. RY*( 9) C 6 0.00001 2.06733 63. RY*( 10) C 6 0.00001 2.32753 64. RY*( 1) H 7 0.00033 0.67851 65. RY*( 2) H 7 0.00002 2.36601 66. RY*( 3) H 7 0.00003 2.35448 67. RY*( 4) H 7 0.00000 2.91750 68. RY*( 1) H 8 0.00033 0.67851 69. RY*( 2) H 8 0.00003 2.35548 70. RY*( 3) H 8 0.00002 2.36500 71. RY*( 4) H 8 0.00000 2.91750 72. RY*( 1) H 9 0.00033 0.67850 73. RY*( 2) H 9 0.00001 2.58800 74. RY*( 3) H 9 0.00002 2.31022 75. RY*( 4) H 9 0.00002 2.73977 76. RY*( 1) C 10 0.00128 0.87886 77. RY*( 2) C 10 0.00128 0.87889 78. RY*( 3) C 10 0.00075 1.20589 79. RY*( 4) C 10 0.00014 1.05610 80. RY*( 5) C 10 0.00000 3.99344 81. RY*( 6) C 10 0.00000 2.32661 82. RY*( 7) C 10 0.00001 2.31238 83. RY*( 8) C 10 0.00001 2.09563 84. RY*( 9) C 10 0.00001 2.18593 85. RY*( 10) C 10 0.00001 2.15285 86. RY*( 1) H 11 0.00033 0.67850 87. RY*( 2) H 11 0.00002 2.35702 88. RY*( 3) H 11 0.00002 2.36345 89. RY*( 4) H 11 0.00000 2.91749 90. RY*( 1) H 12 0.00033 0.67852 91. RY*( 2) H 12 0.00002 2.36584 92. RY*( 3) H 12 0.00003 2.35464 93. RY*( 4) H 12 0.00000 2.91748 94. RY*( 1) H 13 0.00033 0.67853 95. RY*( 2) H 13 0.00002 2.36213 96. RY*( 3) H 13 0.00002 2.35835 97. RY*( 4) H 13 0.00000 2.91748 98. RY*( 1) C 14 0.00128 0.87886 99. RY*( 2) C 14 0.00128 0.87887 100. RY*( 3) C 14 0.00075 1.20579 101. RY*( 4) C 14 0.00014 1.05621 102. RY*( 5) C 14 0.00000 3.99352 103. RY*( 6) C 14 0.00001 2.31809 104. RY*( 7) C 14 0.00000 2.30151 105. RY*( 8) C 14 0.00001 2.10967 106. RY*( 9) C 14 0.00001 2.00081 107. RY*( 10) C 14 0.00001 2.34322 108. RY*( 1) H 15 0.00033 0.67851 109. RY*( 2) H 15 0.00002 2.36321 110. RY*( 3) H 15 0.00002 2.35725 111. RY*( 4) H 15 0.00000 2.91749 112. RY*( 1) H 16 0.00033 0.67851 113. RY*( 2) H 16 0.00002 2.35987 114. RY*( 3) H 16 0.00002 2.36059 115. RY*( 4) H 16 0.00000 2.91750 116. RY*( 1) H 17 0.00033 0.67851 117. RY*( 2) H 17 0.00002 2.36619 118. RY*( 3) H 17 0.00003 2.35428 119. RY*( 4) H 17 0.00000 2.91751 120. BD*( 1) N 1 - C 2 0.00869 0.25442 121. BD*( 1) N 1 - C 6 0.00869 0.25440 122. BD*( 1) N 1 - C 10 0.00869 0.25439 123. BD*( 1) N 1 - C 14 0.00869 0.25443 124. BD*( 1) C 2 - H 3 0.00243 0.45327 125. BD*( 1) C 2 - H 4 0.00243 0.45327 126. BD*( 1) C 2 - H 5 0.00243 0.45327 127. BD*( 1) C 6 - H 7 0.00243 0.45327 128. BD*( 1) C 6 - H 8 0.00243 0.45328 129. BD*( 1) C 6 - H 9 0.00243 0.45328 130. BD*( 1) C 10 - H 11 0.00243 0.45327 131. BD*( 1) C 10 - H 12 0.00243 0.45327 132. BD*( 1) C 10 - H 13 0.00243 0.45326 133. BD*( 1) C 14 - H 15 0.00243 0.45326 134. BD*( 1) C 14 - H 16 0.00243 0.45326 135. BD*( 1) C 14 - H 17 0.00243 0.45328 ------------------------------- Total Lewis 20.91540 ( 99.5972%) Valence non-Lewis 0.06397 ( 0.3046%) Rydberg non-Lewis 0.02063 ( 0.0982%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 0.50000 1|1| IMPERIAL COLLEGE-SKCH-135-050|FOpt|UB3LYP|6-31G(d,p)|C4H12N1(2)|S G2317|22-May-2019|0||# opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine||[N(CH3)4]+ optimisation||0,2|N,-0.2365291744, 0.3118389506,-0.0000280248|C,0.2728605399,1.0323050059,1.2479140203|H, -0.1264179967,2.0551544112,1.1860079202|H,-0.1268576538,0.4674388801,2 .1026815783|H,1.3703076304,0.996407476,1.1862575045|C,0.2727682736,-1. 1291983638,0.0000880063|H,-0.1266710693,-1.5868817973,0.9168465588|H,- 0.1268670843,-1.5870765167,-0.9164832388|H,1.3702155953,-1.0579509475, -0.0000235091|C,-1.7649295887,0.3120063972,-0.0000921797|H,-2.06332990 31,1.3705143314,-0.0002165133|H,-2.0634469208,-0.2173294836,-0.9166999 688|H,-2.063475479,-0.2170903041,0.9166508711|C,0.2730720878,1.0322107 215,-1.247929075|H,1.3705113799,0.9962329864,-1.1861484441|H,-0.126589 2064,0.4674027846,-2.1027680189|H,-0.1261262906,2.0550878179,-1.186057 445||Version=EM64W-G09RevD.01|State=2-A|HF=-214.2477606|S2=0.751172|S2 -1=0.|S2A=0.750001|RMSD=3.792e-009|RMSF=3.982e-005|Dipole=0.0000667,0. 0000506,-0.0000507|Quadrupole=0.0001077,0.0001721,-0.0002799,-0.000179 4,0.0000163,0.0000395|PG=C01 [X(C4H12N1)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 4 minutes 53.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 16:52:14 2019.