Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_ni3_optimisation_td.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt ub3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 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=-5,116=2/1,2,3; 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=-5,116=2/1,2,3; 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. 0. 0. C 0. 0. 1.52836 H 0. 1.05848 1.8269 H -0.91667 -0.52924 1.8269 H 0.91667 -0.52924 1.8269 C 0. -1.44095 -0.50945 H -0.91667 -1.89883 -0.11 H 0. -1.36959 -1.60691 H 0.91667 -1.89883 -0.11 C -1.2479 0.72048 -0.50945 H -1.1861 1.74327 -0.11 H -1.1861 0.6848 -1.60691 H -2.10277 0.15556 -0.11 C 1.2479 0.72048 -0.50945 H 2.10277 0.15556 -0.11 H 1.1861 0.6848 -1.60691 H 1.1861 1.74327 -0.11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5284 estimate D2E/DX2 ! ! R2 R(1,6) 1.5284 estimate D2E/DX2 ! ! R3 R(1,10) 1.5284 estimate D2E/DX2 ! ! R4 R(1,14) 1.5284 estimate D2E/DX2 ! ! R5 R(2,3) 1.0998 estimate D2E/DX2 ! ! R6 R(2,4) 1.0998 estimate D2E/DX2 ! ! R7 R(2,5) 1.0998 estimate D2E/DX2 ! ! R8 R(6,7) 1.0998 estimate D2E/DX2 ! ! R9 R(6,8) 1.0998 estimate D2E/DX2 ! ! R10 R(6,9) 1.0998 estimate D2E/DX2 ! ! R11 R(10,11) 1.0998 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! R13 R(10,13) 1.0998 estimate D2E/DX2 ! ! R14 R(14,15) 1.0998 estimate D2E/DX2 ! ! R15 R(14,16) 1.0998 estimate D2E/DX2 ! ! R16 R(14,17) 1.0998 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) 109.4712 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) 105.7508 estimate D2E/DX2 ! ! A8 A(1,2,4) 105.7508 estimate D2E/DX2 ! ! A9 A(1,2,5) 105.7508 estimate D2E/DX2 ! ! A10 A(3,2,4) 112.9215 estimate D2E/DX2 ! ! A11 A(3,2,5) 112.9215 estimate D2E/DX2 ! ! A12 A(4,2,5) 112.9215 estimate D2E/DX2 ! ! A13 A(1,6,7) 105.7508 estimate D2E/DX2 ! ! A14 A(1,6,8) 105.7508 estimate D2E/DX2 ! ! A15 A(1,6,9) 105.7508 estimate D2E/DX2 ! ! A16 A(7,6,8) 112.9215 estimate D2E/DX2 ! ! A17 A(7,6,9) 112.9215 estimate D2E/DX2 ! ! A18 A(8,6,9) 112.9215 estimate D2E/DX2 ! ! A19 A(1,10,11) 105.7508 estimate D2E/DX2 ! ! A20 A(1,10,12) 105.7508 estimate D2E/DX2 ! ! A21 A(1,10,13) 105.7508 estimate D2E/DX2 ! ! A22 A(11,10,12) 112.9215 estimate D2E/DX2 ! ! A23 A(11,10,13) 112.9215 estimate D2E/DX2 ! ! A24 A(12,10,13) 112.9215 estimate D2E/DX2 ! ! A25 A(1,14,15) 105.7508 estimate D2E/DX2 ! ! A26 A(1,14,16) 105.7508 estimate D2E/DX2 ! ! A27 A(1,14,17) 105.7508 estimate D2E/DX2 ! ! A28 A(15,14,16) 112.9215 estimate D2E/DX2 ! ! A29 A(15,14,17) 112.9215 estimate D2E/DX2 ! ! A30 A(16,14,17) 112.9215 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -180.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 60.0 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.528362 3 1 0 0.000000 1.058478 1.826899 4 1 0 -0.916669 -0.529239 1.826899 5 1 0 0.916669 -0.529239 1.826899 6 6 0 0.000000 -1.440954 -0.509454 7 1 0 -0.916669 -1.898830 -0.109995 8 1 0 0.000000 -1.369591 -1.606909 9 1 0 0.916669 -1.898830 -0.109995 10 6 0 -1.247903 0.720477 -0.509454 11 1 0 -1.186101 1.743274 -0.109995 12 1 0 -1.186101 0.684796 -1.606909 13 1 0 -2.102770 0.155556 -0.109995 14 6 0 1.247903 0.720477 -0.509454 15 1 0 2.102770 0.155556 -0.109995 16 1 0 1.186101 0.684796 -1.606909 17 1 0 1.186101 1.743274 -0.109995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528362 0.000000 3 H 2.111383 1.099773 0.000000 4 H 2.111383 1.099773 1.833338 0.000000 5 H 2.111383 1.099773 1.833338 1.833338 0.000000 6 C 1.528362 2.495805 3.421361 2.670216 2.670216 7 H 2.111383 2.670216 3.652056 2.372202 2.998078 8 H 2.111383 3.421361 4.205540 3.652056 3.652056 9 H 2.111383 2.670216 3.652056 2.998078 2.372202 10 C 1.528362 2.495805 2.670216 2.670216 3.421361 11 H 2.111383 2.670216 2.372202 2.998078 3.652056 12 H 2.111383 3.421361 3.652056 3.652056 4.205540 13 H 2.111383 2.670216 2.998078 2.372202 3.652056 14 C 1.528362 2.495805 2.670216 3.421361 2.670216 15 H 2.111383 2.670216 2.998078 3.652056 2.372202 16 H 2.111383 3.421361 3.652056 4.205540 3.652056 17 H 2.111383 2.670216 2.372202 3.652056 2.998078 6 7 8 9 10 6 C 0.000000 7 H 1.099773 0.000000 8 H 1.099773 1.833338 0.000000 9 H 1.099773 1.833338 1.833338 0.000000 10 C 2.495805 2.670216 2.670216 3.421361 0.000000 11 H 3.421361 3.652056 3.652056 4.205540 1.099773 12 H 2.670216 2.998078 2.372202 3.652056 1.099773 13 H 2.670216 2.372202 2.998078 3.652056 1.099773 14 C 2.495805 3.421361 2.670216 2.670216 2.495805 15 H 2.670216 3.652056 2.998078 2.372202 3.421361 16 H 2.670216 3.652056 2.372202 2.998078 2.670216 17 H 3.421361 4.205540 3.652056 3.652056 2.670216 11 12 13 14 15 11 H 0.000000 12 H 1.833338 0.000000 13 H 1.833338 1.833338 0.000000 14 C 2.670216 2.670216 3.421361 0.000000 15 H 3.652056 3.652056 4.205540 1.099773 0.000000 16 H 2.998078 2.372202 3.652056 1.099773 1.833338 17 H 2.372202 2.998078 3.652056 1.099773 1.833338 16 17 16 H 0.000000 17 H 1.833338 0.000000 Stoichiometry C4H12N(2) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.882400 0.882400 0.882400 3 1 0 1.486883 1.486883 0.190517 4 1 0 0.190517 1.486883 1.486883 5 1 0 1.486883 0.190517 1.486883 6 6 0 -0.882400 -0.882400 0.882400 7 1 0 -1.486883 -0.190517 1.486883 8 1 0 -1.486883 -1.486883 0.190517 9 1 0 -0.190517 -1.486883 1.486883 10 6 0 -0.882400 0.882400 -0.882400 11 1 0 -0.190517 1.486883 -1.486883 12 1 0 -1.486883 0.190517 -1.486883 13 1 0 -1.486883 1.486883 -0.190517 14 6 0 0.882400 -0.882400 -0.882400 15 1 0 1.486883 -1.486883 -0.190517 16 1 0 0.190517 -1.486883 -1.486883 17 1 0 1.486883 -0.190517 -1.486883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656703 4.5656703 4.5656703 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8278458336 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.40D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 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 orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52778759. 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) = -214.247785066 A.U. after 15 cycles NFock= 15 Conv=0.24D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 2-A1. Alpha occ. eigenvalues -- -14.42787 -10.21074 -10.21074 -10.21074 -10.21073 Alpha occ. eigenvalues -- -0.97677 -0.71720 -0.71720 -0.71720 -0.60007 Alpha occ. eigenvalues -- -0.49000 -0.49000 -0.49000 -0.42257 -0.42257 Alpha occ. eigenvalues -- -0.38160 -0.38160 -0.38160 -0.37522 -0.37522 Alpha occ. eigenvalues -- -0.37522 -0.00100 Alpha virt. eigenvalues -- 0.10891 0.10891 0.10891 0.11340 0.15230 Alpha virt. eigenvalues -- 0.15230 0.15230 0.16908 0.16908 0.16908 Alpha virt. eigenvalues -- 0.17864 0.17864 0.21812 0.21812 0.21812 Alpha virt. eigenvalues -- 0.48677 0.48677 0.48677 0.48753 0.48753 Alpha virt. eigenvalues -- 0.55205 0.61959 0.61959 0.61959 0.75350 Alpha virt. eigenvalues -- 0.75350 0.75350 0.79950 0.79950 0.79950 Alpha virt. eigenvalues -- 0.85980 0.87035 0.87035 0.87035 0.90894 Alpha virt. eigenvalues -- 0.91467 0.91467 0.91467 0.92466 0.92466 Alpha virt. eigenvalues -- 0.95879 0.95879 0.95879 1.23623 1.23623 Alpha virt. eigenvalues -- 1.48139 1.48139 1.48139 1.51128 1.51128 Alpha virt. eigenvalues -- 1.51128 1.78194 1.81371 1.81371 1.81371 Alpha virt. eigenvalues -- 1.87603 1.87603 1.91515 1.91515 1.91515 Alpha virt. eigenvalues -- 1.99669 1.99669 1.99669 2.02106 2.03103 Alpha virt. eigenvalues -- 2.03103 2.03103 2.07303 2.07303 2.07303 Alpha virt. eigenvalues -- 2.07738 2.07738 2.10916 2.30579 2.30579 Alpha virt. eigenvalues -- 2.30579 2.44199 2.44199 2.44199 2.58623 Alpha virt. eigenvalues -- 2.58623 2.58623 2.59018 2.62818 2.62818 Alpha virt. eigenvalues -- 2.65760 2.65760 2.65760 2.82445 2.82445 Alpha virt. eigenvalues -- 2.82445 2.88461 2.88461 2.91039 2.91039 Alpha virt. eigenvalues -- 2.91039 3.14958 3.23016 3.23016 3.23016 Alpha virt. eigenvalues -- 3.37877 3.37877 3.37877 3.42544 3.42544 Alpha virt. eigenvalues -- 3.42544 3.47377 3.47377 4.14262 4.51218 Alpha virt. eigenvalues -- 4.52520 4.52520 4.52520 Beta occ. eigenvalues -- -14.42538 -10.20875 -10.20875 -10.20875 -10.20873 Beta occ. eigenvalues -- -0.97403 -0.71311 -0.71311 -0.71311 -0.59071 Beta occ. eigenvalues -- -0.48376 -0.48376 -0.48376 -0.42036 -0.42036 Beta occ. eigenvalues -- -0.37953 -0.37953 -0.37953 -0.37007 -0.37007 Beta occ. eigenvalues -- -0.37007 Beta virt. eigenvalues -- 0.05398 0.11758 0.11758 0.11758 0.11805 Beta virt. eigenvalues -- 0.15835 0.15835 0.15835 0.18137 0.18137 Beta virt. eigenvalues -- 0.18263 0.18263 0.18263 0.22199 0.22199 Beta virt. eigenvalues -- 0.22199 0.49117 0.49117 0.49217 0.49217 Beta virt. eigenvalues -- 0.49217 0.55897 0.62316 0.62316 0.62316 Beta virt. eigenvalues -- 0.75630 0.75630 0.75630 0.80021 0.80021 Beta virt. eigenvalues -- 0.80021 0.86668 0.87140 0.87140 0.87140 Beta virt. eigenvalues -- 0.91561 0.91885 0.91885 0.91885 0.92615 Beta virt. eigenvalues -- 0.92615 0.96622 0.96622 0.96622 1.24031 Beta virt. eigenvalues -- 1.24031 1.48342 1.48342 1.48342 1.51714 Beta virt. eigenvalues -- 1.51714 1.51714 1.78443 1.81822 1.81822 Beta virt. eigenvalues -- 1.81822 1.87746 1.87746 1.91683 1.91683 Beta virt. eigenvalues -- 1.91683 1.99827 1.99827 1.99827 2.02209 Beta virt. eigenvalues -- 2.03617 2.03617 2.03617 2.07461 2.07461 Beta virt. eigenvalues -- 2.07461 2.08078 2.08078 2.11583 2.30859 Beta virt. eigenvalues -- 2.30859 2.30859 2.44430 2.44430 2.44430 Beta virt. eigenvalues -- 2.59178 2.59178 2.59178 2.59710 2.62930 Beta virt. eigenvalues -- 2.62930 2.66110 2.66110 2.66110 2.82699 Beta virt. eigenvalues -- 2.82699 2.82699 2.88878 2.88878 2.91464 Beta virt. eigenvalues -- 2.91464 2.91464 3.15236 3.23335 3.23335 Beta virt. eigenvalues -- 3.23335 3.38142 3.38142 3.38142 3.42823 Beta virt. eigenvalues -- 3.42823 3.42823 3.47698 3.47698 4.14542 Beta virt. eigenvalues -- 4.51644 4.52960 4.52960 4.52960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.506539 0.268466 -0.106726 -0.106726 -0.106726 0.268466 2 C 0.268466 5.485145 0.187834 0.187834 0.187834 -0.048092 3 H -0.106726 0.187834 0.701857 0.026792 0.026792 0.008551 4 H -0.106726 0.187834 0.026792 0.701857 0.026792 -0.008013 5 H -0.106726 0.187834 0.026792 0.026792 0.701857 -0.008013 6 C 0.268466 -0.048092 0.008551 -0.008013 -0.008013 5.485145 7 H -0.106726 -0.008013 0.002922 0.031899 0.009882 0.187834 8 H -0.106726 0.008551 0.000564 0.002922 0.002922 0.187834 9 H -0.106726 -0.008013 0.002922 0.009882 0.031899 0.187834 10 C 0.268466 -0.048092 -0.008013 -0.008013 0.008551 -0.048092 11 H -0.106726 -0.008013 0.031899 0.009882 0.002922 0.008551 12 H -0.106726 0.008551 0.002922 0.002922 0.000564 -0.008013 13 H -0.106726 -0.008013 0.009882 0.031899 0.002922 -0.008013 14 C 0.268466 -0.048092 -0.008013 0.008551 -0.008013 -0.048092 15 H -0.106726 -0.008013 0.009882 0.002922 0.031899 -0.008013 16 H -0.106726 0.008551 0.002922 0.000564 0.002922 -0.008013 17 H -0.106726 -0.008013 0.031899 0.002922 0.009882 0.008551 7 8 9 10 11 12 1 N -0.106726 -0.106726 -0.106726 0.268466 -0.106726 -0.106726 2 C -0.008013 0.008551 -0.008013 -0.048092 -0.008013 0.008551 3 H 0.002922 0.000564 0.002922 -0.008013 0.031899 0.002922 4 H 0.031899 0.002922 0.009882 -0.008013 0.009882 0.002922 5 H 0.009882 0.002922 0.031899 0.008551 0.002922 0.000564 6 C 0.187834 0.187834 0.187834 -0.048092 0.008551 -0.008013 7 H 0.701857 0.026792 0.026792 -0.008013 0.002922 0.009882 8 H 0.026792 0.701857 0.026792 -0.008013 0.002922 0.031899 9 H 0.026792 0.026792 0.701857 0.008551 0.000564 0.002922 10 C -0.008013 -0.008013 0.008551 5.485145 0.187834 0.187834 11 H 0.002922 0.002922 0.000564 0.187834 0.701857 0.026792 12 H 0.009882 0.031899 0.002922 0.187834 0.026792 0.701857 13 H 0.031899 0.009882 0.002922 0.187834 0.026792 0.026792 14 C 0.008551 -0.008013 -0.008013 -0.048092 -0.008013 -0.008013 15 H 0.002922 0.009882 0.031899 0.008551 0.002922 0.002922 16 H 0.002922 0.031899 0.009882 -0.008013 0.009882 0.031899 17 H 0.000564 0.002922 0.002922 -0.008013 0.031899 0.009882 13 14 15 16 17 1 N -0.106726 0.268466 -0.106726 -0.106726 -0.106726 2 C -0.008013 -0.048092 -0.008013 0.008551 -0.008013 3 H 0.009882 -0.008013 0.009882 0.002922 0.031899 4 H 0.031899 0.008551 0.002922 0.000564 0.002922 5 H 0.002922 -0.008013 0.031899 0.002922 0.009882 6 C -0.008013 -0.048092 -0.008013 -0.008013 0.008551 7 H 0.031899 0.008551 0.002922 0.002922 0.000564 8 H 0.009882 -0.008013 0.009882 0.031899 0.002922 9 H 0.002922 -0.008013 0.031899 0.009882 0.002922 10 C 0.187834 -0.048092 0.008551 -0.008013 -0.008013 11 H 0.026792 -0.008013 0.002922 0.009882 0.031899 12 H 0.026792 -0.008013 0.002922 0.031899 0.009882 13 H 0.701857 0.008551 0.000564 0.002922 0.002922 14 C 0.008551 5.485145 0.187834 0.187834 0.187834 15 H 0.000564 0.187834 0.701857 0.026792 0.026792 16 H 0.002922 0.187834 0.026792 0.701857 0.026792 17 H 0.002922 0.187834 0.026792 0.026792 0.701857 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.785699 0.010249 -0.072470 -0.072470 -0.072470 0.010249 2 C 0.010249 0.715149 -0.202455 -0.202455 -0.202455 -0.005484 3 H -0.072470 -0.202455 0.145738 0.051357 0.051357 0.004294 4 H -0.072470 -0.202455 0.051357 0.145738 0.051357 -0.004551 5 H -0.072470 -0.202455 0.051357 0.051357 0.145738 -0.004551 6 C 0.010249 -0.005484 0.004294 -0.004551 -0.004551 0.715149 7 H -0.072470 -0.004551 0.002922 0.028041 0.010271 -0.202455 8 H -0.072470 0.004294 0.000829 0.002922 0.002922 -0.202455 9 H -0.072470 -0.004551 0.002922 0.010271 0.028041 -0.202455 10 C 0.010249 -0.005484 -0.004551 -0.004551 0.004294 -0.005484 11 H -0.072470 -0.004551 0.028041 0.010271 0.002922 0.004294 12 H -0.072470 0.004294 0.002922 0.002922 0.000829 -0.004551 13 H -0.072470 -0.004551 0.010271 0.028041 0.002922 -0.004551 14 C 0.010249 -0.005484 -0.004551 0.004294 -0.004551 -0.005484 15 H -0.072470 -0.004551 0.010271 0.002922 0.028041 -0.004551 16 H -0.072470 0.004294 0.002922 0.000829 0.002922 -0.004551 17 H -0.072470 -0.004551 0.028041 0.002922 0.010271 0.004294 7 8 9 10 11 12 1 N -0.072470 -0.072470 -0.072470 0.010249 -0.072470 -0.072470 2 C -0.004551 0.004294 -0.004551 -0.005484 -0.004551 0.004294 3 H 0.002922 0.000829 0.002922 -0.004551 0.028041 0.002922 4 H 0.028041 0.002922 0.010271 -0.004551 0.010271 0.002922 5 H 0.010271 0.002922 0.028041 0.004294 0.002922 0.000829 6 C -0.202455 -0.202455 -0.202455 -0.005484 0.004294 -0.004551 7 H 0.145738 0.051357 0.051357 -0.004551 0.002922 0.010271 8 H 0.051357 0.145738 0.051357 -0.004551 0.002922 0.028041 9 H 0.051357 0.051357 0.145738 0.004294 0.000829 0.002922 10 C -0.004551 -0.004551 0.004294 0.715149 -0.202455 -0.202455 11 H 0.002922 0.002922 0.000829 -0.202455 0.145738 0.051357 12 H 0.010271 0.028041 0.002922 -0.202455 0.051357 0.145738 13 H 0.028041 0.010271 0.002922 -0.202455 0.051357 0.051357 14 C 0.004294 -0.004551 -0.004551 -0.005484 -0.004551 -0.004551 15 H 0.002922 0.010271 0.028041 0.004294 0.002922 0.002922 16 H 0.002922 0.028041 0.010271 -0.004551 0.010271 0.028041 17 H 0.000829 0.002922 0.002922 -0.004551 0.028041 0.010271 13 14 15 16 17 1 N -0.072470 0.010249 -0.072470 -0.072470 -0.072470 2 C -0.004551 -0.005484 -0.004551 0.004294 -0.004551 3 H 0.010271 -0.004551 0.010271 0.002922 0.028041 4 H 0.028041 0.004294 0.002922 0.000829 0.002922 5 H 0.002922 -0.004551 0.028041 0.002922 0.010271 6 C -0.004551 -0.005484 -0.004551 -0.004551 0.004294 7 H 0.028041 0.004294 0.002922 0.002922 0.000829 8 H 0.010271 -0.004551 0.010271 0.028041 0.002922 9 H 0.002922 -0.004551 0.028041 0.010271 0.002922 10 C -0.202455 -0.005484 0.004294 -0.004551 -0.004551 11 H 0.051357 -0.004551 0.002922 0.010271 0.028041 12 H 0.051357 -0.004551 0.002922 0.028041 0.010271 13 H 0.145738 0.004294 0.000829 0.002922 0.002922 14 C 0.004294 0.715149 -0.202455 -0.202455 -0.202455 15 H 0.000829 -0.202455 0.145738 0.051357 0.051357 16 H 0.002922 -0.202455 0.051357 0.145738 0.051357 17 H 0.002922 -0.202455 0.051357 0.051357 0.145738 Mulliken charges and spin densities: 1 2 1 N -0.299688 -0.042948 2 C -0.150412 0.087152 3 H 0.075111 0.057862 4 H 0.075111 0.057862 5 H 0.075111 0.057862 6 C -0.150412 0.087152 7 H 0.075111 0.057862 8 H 0.075111 0.057862 9 H 0.075111 0.057862 10 C -0.150412 0.087152 11 H 0.075111 0.057862 12 H 0.075111 0.057862 13 H 0.075111 0.057862 14 C -0.150412 0.087152 15 H 0.075111 0.057862 16 H 0.075111 0.057862 17 H 0.075111 0.057862 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.299688 -0.042948 2 C 0.074922 0.260737 6 C 0.074922 0.260737 10 C 0.074922 0.260737 14 C 0.074922 0.260737 Electronic spatial extent (au): = 474.0205 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= -37.1170 YY= -37.1170 ZZ= -37.1170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.1857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.0967 YYYY= -230.0967 ZZZZ= -230.0967 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.4897 XXZZ= -75.4897 YYZZ= -75.4897 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.118278458336D+02 E-N=-9.181058705737D+02 KE= 2.122543872139D+02 Symmetry A KE= 8.710226369247D+01 Symmetry B1 KE= 4.171737450715D+01 Symmetry B2 KE= 4.171737450715D+01 Symmetry B3 KE= 4.171737450715D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.41393 133.74388 47.72314 44.61216 2 C(13) 0.11354 127.63702 45.54406 42.57513 3 H(1) -0.00144 -6.45075 -2.30179 -2.15174 4 H(1) -0.00144 -6.45075 -2.30179 -2.15174 5 H(1) -0.00144 -6.45075 -2.30179 -2.15174 6 C(13) 0.11354 127.63702 45.54406 42.57513 7 H(1) -0.00144 -6.45075 -2.30179 -2.15174 8 H(1) -0.00144 -6.45075 -2.30179 -2.15174 9 H(1) -0.00144 -6.45075 -2.30179 -2.15174 10 C(13) 0.11354 127.63702 45.54406 42.57513 11 H(1) -0.00144 -6.45075 -2.30179 -2.15174 12 H(1) -0.00144 -6.45075 -2.30179 -2.15174 13 H(1) -0.00144 -6.45075 -2.30179 -2.15174 14 C(13) 0.11354 127.63702 45.54406 42.57513 15 H(1) -0.00144 -6.45075 -2.30179 -2.15174 16 H(1) -0.00144 -6.45075 -2.30179 -2.15174 17 H(1) -0.00144 -6.45075 -2.30179 -2.15174 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.011485 -0.011485 0.022971 4 Atom 0.022971 -0.011485 -0.011485 5 Atom -0.011485 0.022971 -0.011485 6 Atom 0.000000 0.000000 0.000000 7 Atom -0.011485 0.022971 -0.011485 8 Atom -0.011485 -0.011485 0.022971 9 Atom 0.022971 -0.011485 -0.011485 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.022971 -0.011485 -0.011485 12 Atom -0.011485 0.022971 -0.011485 13 Atom -0.011485 -0.011485 0.022971 14 Atom 0.000000 0.000000 0.000000 15 Atom -0.011485 -0.011485 0.022971 16 Atom 0.022971 -0.011485 -0.011485 17 Atom -0.011485 0.022971 -0.011485 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.056689 0.056689 0.056689 3 Atom 0.001889 -0.004870 -0.004870 4 Atom -0.004870 -0.004870 0.001889 5 Atom -0.004870 0.001889 -0.004870 6 Atom 0.056689 -0.056689 -0.056689 7 Atom -0.004870 -0.001889 0.004870 8 Atom 0.001889 0.004870 0.004870 9 Atom -0.004870 0.004870 -0.001889 10 Atom -0.056689 0.056689 -0.056689 11 Atom 0.004870 -0.004870 -0.001889 12 Atom 0.004870 0.001889 0.004870 13 Atom -0.001889 -0.004870 0.004870 14 Atom -0.056689 -0.056689 0.056689 15 Atom -0.001889 0.004870 -0.004870 16 Atom 0.004870 0.004870 0.001889 17 Atom 0.004870 -0.001889 -0.004870 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 0.7852 -0.2201 0.5788 1 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.3898 0.5506 0.7382 Bcc 0.0000 0.000 0.000 0.000 0.4812 0.8052 -0.3465 Baa -0.0567 -7.607 -2.714 -2.537 0.7601 -0.6383 -0.1217 2 C(13) Bbb -0.0567 -7.607 -2.714 -2.537 -0.2983 -0.5091 0.8074 Bcc 0.1134 15.214 5.429 5.075 0.5774 0.5774 0.5774 Baa -0.0134 -7.136 -2.546 -2.380 0.7071 -0.7071 0.0000 3 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.6930 0.1987 Bcc 0.0244 13.001 4.639 4.337 -0.1405 -0.1405 0.9801 Baa -0.0134 -7.136 -2.546 -2.380 0.0000 0.7071 -0.7071 4 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.1987 0.6930 0.6930 Bcc 0.0244 13.001 4.639 4.337 0.9801 -0.1405 -0.1405 Baa -0.0134 -7.136 -2.546 -2.380 0.7071 0.0000 -0.7071 5 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.1987 0.6930 Bcc 0.0244 13.001 4.639 4.337 -0.1405 0.9801 -0.1405 Baa -0.0567 -7.607 -2.714 -2.537 0.6619 0.0831 0.7450 6 C(13) Bbb -0.0567 -7.607 -2.714 -2.537 -0.4781 0.8123 0.3341 Bcc 0.1134 15.214 5.429 5.075 0.5774 0.5774 -0.5774 Baa -0.0134 -7.136 -2.546 -2.380 0.7071 0.0000 0.7071 7 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.1987 -0.6930 Bcc 0.0244 13.001 4.639 4.337 -0.1405 0.9801 0.1405 Baa -0.0134 -7.136 -2.546 -2.380 0.7071 -0.7071 0.0000 8 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 0.6930 -0.1987 Bcc 0.0244 13.001 4.639 4.337 0.1405 0.1405 0.9801 Baa -0.0134 -7.136 -2.546 -2.380 0.0000 0.7071 0.7071 9 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.1987 0.6930 -0.6930 Bcc 0.0244 13.001 4.639 4.337 0.9801 -0.1405 0.1405 Baa -0.0567 -7.607 -2.714 -2.537 -0.3309 0.4810 0.8119 10 C(13) Bbb -0.0567 -7.607 -2.714 -2.537 0.7464 0.6598 -0.0866 Bcc 0.1134 15.214 5.429 5.075 0.5774 -0.5774 0.5774 Baa -0.0134 -7.136 -2.546 -2.380 0.0000 0.7071 0.7071 11 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.1987 0.6930 -0.6930 Bcc 0.0244 13.001 4.639 4.337 0.9801 0.1405 -0.1405 Baa -0.0134 -7.136 -2.546 -2.380 0.7071 0.0000 -0.7071 12 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.1987 0.6930 Bcc 0.0244 13.001 4.639 4.337 0.1405 0.9801 0.1405 Baa -0.0134 -7.136 -2.546 -2.380 0.7071 0.7071 0.0000 13 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.6930 0.1987 Bcc 0.0244 13.001 4.639 4.337 -0.1405 0.1405 0.9801 Baa -0.0567 -7.607 -2.714 -2.537 0.0369 0.7248 -0.6879 14 C(13) Bbb -0.0567 -7.607 -2.714 -2.537 0.8157 0.3759 0.4398 Bcc 0.1134 15.214 5.429 5.075 0.5774 -0.5774 -0.5774 Baa -0.0134 -7.136 -2.546 -2.380 0.7071 0.7071 0.0000 15 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.6930 -0.1987 Bcc 0.0244 13.001 4.639 4.337 0.1405 -0.1405 0.9801 Baa -0.0134 -7.136 -2.546 -2.380 0.0000 0.7071 -0.7071 16 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.1987 0.6930 0.6930 Bcc 0.0244 13.001 4.639 4.337 0.9801 0.1405 0.1405 Baa -0.0134 -7.136 -2.546 -2.380 0.7071 0.0000 0.7071 17 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6930 -0.1987 -0.6930 Bcc 0.0244 13.001 4.639 4.337 0.1405 0.9801 -0.1405 --------------------------------------------------------------------------------- ******************************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) 1.34642 3 N 1 S Ryd( 3S) 0.00437 4 N 1 S Ryd( 4S) 0.00007 5 N 1 px Val( 2p) 1.32891 6 N 1 px Ryd( 3p) 0.00025 7 N 1 py Val( 2p) 1.32891 8 N 1 py Ryd( 3p) 0.00025 9 N 1 pz Val( 2p) 1.32891 10 N 1 pz Ryd( 3p) 0.00025 11 N 1 dxy Ryd( 3d) 0.00102 12 N 1 dxz Ryd( 3d) 0.00102 13 N 1 dyz Ryd( 3d) 0.00102 14 N 1 dx2y2 Ryd( 3d) 0.00064 15 N 1 dz2 Ryd( 3d) 0.00064 16 C 2 S Cor( 1S) 1.99949 17 C 2 S Val( 2S) 1.13345 18 C 2 S Ryd( 3S) 0.00145 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.12293 21 C 2 px Ryd( 3p) 0.00561 22 C 2 py Val( 2p) 1.12293 23 C 2 py Ryd( 3p) 0.00561 24 C 2 pz Val( 2p) 1.12293 25 C 2 pz Ryd( 3p) 0.00561 26 C 2 dxy Ryd( 3d) 0.00115 27 C 2 dxz Ryd( 3d) 0.00115 28 C 2 dyz Ryd( 3d) 0.00115 29 C 2 dx2y2 Ryd( 3d) 0.00020 30 C 2 dz2 Ryd( 3d) 0.00020 31 H 3 S Val( 1S) 0.77989 32 H 3 S Ryd( 2S) 0.01641 33 H 3 px Ryd( 2p) 0.00016 34 H 3 py Ryd( 2p) 0.00016 35 H 3 pz Ryd( 2p) 0.00021 36 H 4 S Val( 1S) 0.77989 37 H 4 S Ryd( 2S) 0.01641 38 H 4 px Ryd( 2p) 0.00021 39 H 4 py Ryd( 2p) 0.00016 40 H 4 pz Ryd( 2p) 0.00016 41 H 5 S Val( 1S) 0.77989 42 H 5 S Ryd( 2S) 0.01641 43 H 5 px Ryd( 2p) 0.00016 44 H 5 py Ryd( 2p) 0.00021 45 H 5 pz Ryd( 2p) 0.00016 46 C 6 S Cor( 1S) 1.99949 47 C 6 S Val( 2S) 1.13345 48 C 6 S Ryd( 3S) 0.00145 49 C 6 S Ryd( 4S) 0.00004 50 C 6 px Val( 2p) 1.12293 51 C 6 px Ryd( 3p) 0.00561 52 C 6 py Val( 2p) 1.12293 53 C 6 py Ryd( 3p) 0.00561 54 C 6 pz Val( 2p) 1.12293 55 C 6 pz Ryd( 3p) 0.00561 56 C 6 dxy Ryd( 3d) 0.00115 57 C 6 dxz Ryd( 3d) 0.00115 58 C 6 dyz Ryd( 3d) 0.00115 59 C 6 dx2y2 Ryd( 3d) 0.00020 60 C 6 dz2 Ryd( 3d) 0.00020 61 H 7 S Val( 1S) 0.77989 62 H 7 S Ryd( 2S) 0.01641 63 H 7 px Ryd( 2p) 0.00016 64 H 7 py Ryd( 2p) 0.00021 65 H 7 pz Ryd( 2p) 0.00016 66 H 8 S Val( 1S) 0.77989 67 H 8 S Ryd( 2S) 0.01641 68 H 8 px Ryd( 2p) 0.00016 69 H 8 py Ryd( 2p) 0.00016 70 H 8 pz Ryd( 2p) 0.00021 71 H 9 S Val( 1S) 0.77989 72 H 9 S Ryd( 2S) 0.01641 73 H 9 px Ryd( 2p) 0.00021 74 H 9 py Ryd( 2p) 0.00016 75 H 9 pz Ryd( 2p) 0.00016 76 C 10 S Cor( 1S) 1.99949 77 C 10 S Val( 2S) 1.13345 78 C 10 S Ryd( 3S) 0.00145 79 C 10 S Ryd( 4S) 0.00004 80 C 10 px Val( 2p) 1.12293 81 C 10 px Ryd( 3p) 0.00561 82 C 10 py Val( 2p) 1.12293 83 C 10 py Ryd( 3p) 0.00561 84 C 10 pz Val( 2p) 1.12293 85 C 10 pz Ryd( 3p) 0.00561 86 C 10 dxy Ryd( 3d) 0.00115 87 C 10 dxz Ryd( 3d) 0.00115 88 C 10 dyz Ryd( 3d) 0.00115 89 C 10 dx2y2 Ryd( 3d) 0.00020 90 C 10 dz2 Ryd( 3d) 0.00020 91 H 11 S Val( 1S) 0.77989 92 H 11 S Ryd( 2S) 0.01641 93 H 11 px Ryd( 2p) 0.00021 94 H 11 py Ryd( 2p) 0.00016 95 H 11 pz Ryd( 2p) 0.00016 96 H 12 S Val( 1S) 0.77989 97 H 12 S Ryd( 2S) 0.01641 98 H 12 px Ryd( 2p) 0.00016 99 H 12 py Ryd( 2p) 0.00021 100 H 12 pz Ryd( 2p) 0.00016 101 H 13 S Val( 1S) 0.77989 102 H 13 S Ryd( 2S) 0.01641 103 H 13 px Ryd( 2p) 0.00016 104 H 13 py Ryd( 2p) 0.00016 105 H 13 pz Ryd( 2p) 0.00021 106 C 14 S Cor( 1S) 1.99949 107 C 14 S Val( 2S) 1.13345 108 C 14 S Ryd( 3S) 0.00145 109 C 14 S Ryd( 4S) 0.00004 110 C 14 px Val( 2p) 1.12293 111 C 14 px Ryd( 3p) 0.00561 112 C 14 py Val( 2p) 1.12293 113 C 14 py Ryd( 3p) 0.00561 114 C 14 pz Val( 2p) 1.12293 115 C 14 pz Ryd( 3p) 0.00561 116 C 14 dxy Ryd( 3d) 0.00115 117 C 14 dxz Ryd( 3d) 0.00115 118 C 14 dyz Ryd( 3d) 0.00115 119 C 14 dx2y2 Ryd( 3d) 0.00020 120 C 14 dz2 Ryd( 3d) 0.00020 121 H 15 S Val( 1S) 0.77989 122 H 15 S Ryd( 2S) 0.01641 123 H 15 px Ryd( 2p) 0.00016 124 H 15 py Ryd( 2p) 0.00016 125 H 15 pz Ryd( 2p) 0.00021 126 H 16 S Val( 1S) 0.77989 127 H 16 S Ryd( 2S) 0.01641 128 H 16 px Ryd( 2p) 0.00021 129 H 16 py Ryd( 2p) 0.00016 130 H 16 pz Ryd( 2p) 0.00016 131 H 17 S Val( 1S) 0.77989 132 H 17 S Ryd( 2S) 0.01641 133 H 17 px Ryd( 2p) 0.00016 134 H 17 py Ryd( 2p) 0.00021 135 H 17 pz Ryd( 2p) 0.00016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.34226 1.99954 5.33316 0.00956 7.34226 C 2 -0.52390 1.99949 4.50224 0.02217 6.52390 H 3 0.20316 0.00000 0.77989 0.01696 0.79684 H 4 0.20316 0.00000 0.77989 0.01696 0.79684 H 5 0.20316 0.00000 0.77989 0.01696 0.79684 C 6 -0.52390 1.99949 4.50224 0.02217 6.52390 H 7 0.20316 0.00000 0.77989 0.01696 0.79684 H 8 0.20316 0.00000 0.77989 0.01696 0.79684 H 9 0.20316 0.00000 0.77989 0.01696 0.79684 C 10 -0.52390 1.99949 4.50224 0.02217 6.52390 H 11 0.20316 0.00000 0.77989 0.01696 0.79684 H 12 0.20316 0.00000 0.77989 0.01696 0.79684 H 13 0.20316 0.00000 0.77989 0.01696 0.79684 C 14 -0.52390 1.99949 4.50224 0.02217 6.52390 H 15 0.20316 0.00000 0.77989 0.01696 0.79684 H 16 0.20316 0.00000 0.77989 0.01696 0.79684 H 17 0.20316 0.00000 0.77989 0.01696 0.79684 ======================================================================= * Total * 0.00000 9.99749 32.70080 0.30172 43.00000 Natural Population -------------------------------------------------------- Core 9.99749 ( 99.9749% of 10) Valence 32.70080 ( 99.0933% of 33) Natural Minimal Basis 42.69828 ( 99.2983% of 43) Natural Rydberg Basis 0.30172 ( 0.7017% 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 -14.26626 2 N 1 S Val( 2S) 0.71510 -0.61342 3 N 1 S Ryd( 3S) 0.00395 1.71751 4 N 1 S Ryd( 4S) 0.00004 4.09558 5 N 1 px Val( 2p) 0.66291 -0.27921 6 N 1 px Ryd( 3p) 0.00013 0.96938 7 N 1 py Val( 2p) 0.66291 -0.27921 8 N 1 py Ryd( 3p) 0.00013 0.96938 9 N 1 pz Val( 2p) 0.66291 -0.27921 10 N 1 pz Ryd( 3p) 0.00013 0.96938 11 N 1 dxy Ryd( 3d) 0.00050 2.33365 12 N 1 dxz Ryd( 3d) 0.00050 2.33365 13 N 1 dyz Ryd( 3d) 0.00050 2.33365 14 N 1 dx2y2 Ryd( 3d) 0.00032 1.91217 15 N 1 dz2 Ryd( 3d) 0.00032 1.91217 16 C 2 S Cor( 1S) 0.99975 -10.08845 17 C 2 S Val( 2S) 0.57891 -0.28394 18 C 2 S Ryd( 3S) 0.00082 1.30953 19 C 2 S Ryd( 4S) 0.00003 4.28760 20 C 2 px Val( 2p) 0.57493 -0.09163 21 C 2 px Ryd( 3p) 0.00430 0.67211 22 C 2 py Val( 2p) 0.57493 -0.09163 23 C 2 py Ryd( 3p) 0.00430 0.67211 24 C 2 pz Val( 2p) 0.57493 -0.09163 25 C 2 pz Ryd( 3p) 0.00430 0.67211 26 C 2 dxy Ryd( 3d) 0.00058 2.45073 27 C 2 dxz Ryd( 3d) 0.00058 2.45073 28 C 2 dyz Ryd( 3d) 0.00058 2.45073 29 C 2 dx2y2 Ryd( 3d) 0.00009 2.05275 30 C 2 dz2 Ryd( 3d) 0.00009 2.05275 31 H 3 S Val( 1S) 0.40167 0.06226 32 H 3 S Ryd( 2S) 0.01581 0.68272 33 H 3 px Ryd( 2p) 0.00009 2.53701 34 H 3 py Ryd( 2p) 0.00009 2.53701 35 H 3 pz Ryd( 2p) 0.00012 2.56800 36 H 4 S Val( 1S) 0.40167 0.06226 37 H 4 S Ryd( 2S) 0.01581 0.68272 38 H 4 px Ryd( 2p) 0.00012 2.56800 39 H 4 py Ryd( 2p) 0.00009 2.53701 40 H 4 pz Ryd( 2p) 0.00009 2.53701 41 H 5 S Val( 1S) 0.40167 0.06226 42 H 5 S Ryd( 2S) 0.01581 0.68272 43 H 5 px Ryd( 2p) 0.00009 2.53701 44 H 5 py Ryd( 2p) 0.00012 2.56800 45 H 5 pz Ryd( 2p) 0.00009 2.53701 46 C 6 S Cor( 1S) 0.99975 -10.08845 47 C 6 S Val( 2S) 0.57891 -0.28394 48 C 6 S Ryd( 3S) 0.00082 1.30953 49 C 6 S Ryd( 4S) 0.00003 4.28760 50 C 6 px Val( 2p) 0.57493 -0.09163 51 C 6 px Ryd( 3p) 0.00430 0.67211 52 C 6 py Val( 2p) 0.57493 -0.09163 53 C 6 py Ryd( 3p) 0.00430 0.67211 54 C 6 pz Val( 2p) 0.57493 -0.09163 55 C 6 pz Ryd( 3p) 0.00430 0.67211 56 C 6 dxy Ryd( 3d) 0.00058 2.45073 57 C 6 dxz Ryd( 3d) 0.00058 2.45073 58 C 6 dyz Ryd( 3d) 0.00058 2.45073 59 C 6 dx2y2 Ryd( 3d) 0.00009 2.05275 60 C 6 dz2 Ryd( 3d) 0.00009 2.05275 61 H 7 S Val( 1S) 0.40167 0.06226 62 H 7 S Ryd( 2S) 0.01581 0.68272 63 H 7 px Ryd( 2p) 0.00009 2.53701 64 H 7 py Ryd( 2p) 0.00012 2.56800 65 H 7 pz Ryd( 2p) 0.00009 2.53701 66 H 8 S Val( 1S) 0.40167 0.06226 67 H 8 S Ryd( 2S) 0.01581 0.68272 68 H 8 px Ryd( 2p) 0.00009 2.53701 69 H 8 py Ryd( 2p) 0.00009 2.53701 70 H 8 pz Ryd( 2p) 0.00012 2.56800 71 H 9 S Val( 1S) 0.40167 0.06226 72 H 9 S Ryd( 2S) 0.01581 0.68272 73 H 9 px Ryd( 2p) 0.00012 2.56800 74 H 9 py Ryd( 2p) 0.00009 2.53701 75 H 9 pz Ryd( 2p) 0.00009 2.53701 76 C 10 S Cor( 1S) 0.99975 -10.08845 77 C 10 S Val( 2S) 0.57891 -0.28394 78 C 10 S Ryd( 3S) 0.00082 1.30953 79 C 10 S Ryd( 4S) 0.00003 4.28760 80 C 10 px Val( 2p) 0.57493 -0.09163 81 C 10 px Ryd( 3p) 0.00430 0.67211 82 C 10 py Val( 2p) 0.57493 -0.09163 83 C 10 py Ryd( 3p) 0.00430 0.67211 84 C 10 pz Val( 2p) 0.57493 -0.09163 85 C 10 pz Ryd( 3p) 0.00430 0.67211 86 C 10 dxy Ryd( 3d) 0.00058 2.45073 87 C 10 dxz Ryd( 3d) 0.00058 2.45073 88 C 10 dyz Ryd( 3d) 0.00058 2.45073 89 C 10 dx2y2 Ryd( 3d) 0.00009 2.05275 90 C 10 dz2 Ryd( 3d) 0.00009 2.05275 91 H 11 S Val( 1S) 0.40167 0.06226 92 H 11 S Ryd( 2S) 0.01581 0.68272 93 H 11 px Ryd( 2p) 0.00012 2.56800 94 H 11 py Ryd( 2p) 0.00009 2.53701 95 H 11 pz Ryd( 2p) 0.00009 2.53701 96 H 12 S Val( 1S) 0.40167 0.06226 97 H 12 S Ryd( 2S) 0.01581 0.68272 98 H 12 px Ryd( 2p) 0.00009 2.53701 99 H 12 py Ryd( 2p) 0.00012 2.56800 100 H 12 pz Ryd( 2p) 0.00009 2.53701 101 H 13 S Val( 1S) 0.40167 0.06226 102 H 13 S Ryd( 2S) 0.01581 0.68272 103 H 13 px Ryd( 2p) 0.00009 2.53701 104 H 13 py Ryd( 2p) 0.00009 2.53701 105 H 13 pz Ryd( 2p) 0.00012 2.56800 106 C 14 S Cor( 1S) 0.99975 -10.08845 107 C 14 S Val( 2S) 0.57891 -0.28394 108 C 14 S Ryd( 3S) 0.00082 1.30953 109 C 14 S Ryd( 4S) 0.00003 4.28760 110 C 14 px Val( 2p) 0.57493 -0.09163 111 C 14 px Ryd( 3p) 0.00430 0.67211 112 C 14 py Val( 2p) 0.57493 -0.09163 113 C 14 py Ryd( 3p) 0.00430 0.67211 114 C 14 pz Val( 2p) 0.57493 -0.09163 115 C 14 pz Ryd( 3p) 0.00430 0.67211 116 C 14 dxy Ryd( 3d) 0.00058 2.45073 117 C 14 dxz Ryd( 3d) 0.00058 2.45073 118 C 14 dyz Ryd( 3d) 0.00058 2.45073 119 C 14 dx2y2 Ryd( 3d) 0.00009 2.05275 120 C 14 dz2 Ryd( 3d) 0.00009 2.05275 121 H 15 S Val( 1S) 0.40167 0.06226 122 H 15 S Ryd( 2S) 0.01581 0.68272 123 H 15 px Ryd( 2p) 0.00009 2.53701 124 H 15 py Ryd( 2p) 0.00009 2.53701 125 H 15 pz Ryd( 2p) 0.00012 2.56800 126 H 16 S Val( 1S) 0.40167 0.06226 127 H 16 S Ryd( 2S) 0.01581 0.68272 128 H 16 px Ryd( 2p) 0.00012 2.56800 129 H 16 py Ryd( 2p) 0.00009 2.53701 130 H 16 pz Ryd( 2p) 0.00009 2.53701 131 H 17 S Val( 1S) 0.40167 0.06226 132 H 17 S Ryd( 2S) 0.01581 0.68272 133 H 17 px Ryd( 2p) 0.00009 2.53701 134 H 17 py Ryd( 2p) 0.00012 2.56800 135 H 17 pz Ryd( 2p) 0.00009 2.53701 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.21016 0.99979 2.70383 0.00654 3.71016 C 2 -0.31913 0.99975 2.30369 0.01568 3.31913 H 3 0.08222 0.00000 0.40167 0.01611 0.41778 H 4 0.08222 0.00000 0.40167 0.01611 0.41778 H 5 0.08222 0.00000 0.40167 0.01611 0.41778 C 6 -0.31913 0.99975 2.30369 0.01568 3.31913 H 7 0.08222 0.00000 0.40167 0.01611 0.41778 H 8 0.08222 0.00000 0.40167 0.01611 0.41778 H 9 0.08222 0.00000 0.40167 0.01611 0.41778 C 10 -0.31913 0.99975 2.30369 0.01568 3.31913 H 11 0.08222 0.00000 0.40167 0.01611 0.41778 H 12 0.08222 0.00000 0.40167 0.01611 0.41778 H 13 0.08222 0.00000 0.40167 0.01611 0.41778 C 14 -0.31913 0.99975 2.30369 0.01568 3.31913 H 15 0.08222 0.00000 0.40167 0.01611 0.41778 H 16 0.08222 0.00000 0.40167 0.01611 0.41778 H 17 0.08222 0.00000 0.40167 0.01611 0.41778 ======================================================================= * Total * -0.50000 4.99879 16.73867 0.26254 22.00000 Natural Population -------------------------------------------------------- Core 4.99879 ( 99.9758% of 5) Valence 16.73867 ( 98.4627% of 17) Natural Minimal Basis 21.73746 ( 98.8066% of 22) Natural Rydberg Basis 0.26254 ( 1.1934% 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 20.98341 1.01659 5 17 0 0 1 0 0.01 2(2) 0.90 20.98341 1.01659 5 17 0 0 1 0 0.01 3(1) 0.80 20.98341 1.01659 5 17 0 0 1 0 0.01 4(2) 0.80 20.98341 1.01659 5 17 0 0 1 0 0.01 5(1) 0.70 20.94011 1.05989 5 16 0 1 1 0 0.01 6(2) 0.70 20.94011 1.05989 5 16 0 1 1 0 0.01 7(1) 0.60 15.83652 6.16348 5 0 0 17 1 15 0.21 8(2) 0.60 15.83652 6.16348 5 0 0 17 1 15 0.21 9(1) 0.50 15.83652 6.16348 5 0 0 17 1 15 0.21 10(2) 0.50 15.83652 6.16348 5 0 0 17 1 15 0.21 11(1) 0.90 20.98341 1.01659 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 2 has been relabelled BD* NBO 65 has been relabelled RY -------------------------------------------------------- Core 4.99879 ( 99.976% of 5) Valence Lewis 15.94214 ( 93.777% of 17) ================== ============================ Total Lewis 20.94093 ( 95.186% of 22) ----------------------------------------------------- Valence non-Lewis 0.80149 ( 3.643% of 22) Rydberg non-Lewis 0.25758 ( 1.171% of 22) ================== ============================ Total non-Lewis 1.05907 ( 4.814% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99296) BD ( 1) N 1 - C 2 ( 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 0.4999 0.0003 0.4999 0.0003 0.4999 0.0003 0.0101 0.0101 0.0101 0.0000 0.0000 ( 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 -0.5144 -0.0251 -0.5144 -0.0251 -0.5144 -0.0251 0.0230 0.0230 0.0230 0.0000 0.0000 2. (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 -0.4999 -0.0003 -0.4999 -0.0003 -0.4999 -0.0003 -0.0101 -0.0101 -0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 2 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.5144 0.0251 0.5144 0.0251 0.5144 0.0251 -0.0230 -0.0230 -0.0230 0.0000 0.0000 3. (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 -0.4999 -0.0003 -0.4999 -0.0003 0.4999 0.0003 0.0101 -0.0101 -0.0101 0.0000 0.0000 ( 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 0.5144 0.0251 0.5144 0.0251 -0.5144 -0.0251 0.0230 -0.0230 -0.0230 0.0000 0.0000 4. (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 0.5000 -0.0068 -0.0001 -0.4999 -0.0003 0.4999 0.0003 -0.4999 -0.0003 -0.0101 0.0101 -0.0101 0.0000 0.0000 ( 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 0.5144 0.0251 -0.5144 -0.0251 0.5144 0.0251 -0.0230 0.0230 -0.0230 0.0000 0.0000 5. (0.99296) BD ( 1) N 1 - C 14 ( 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 0.4999 0.0003 -0.4999 -0.0003 -0.4999 -0.0003 -0.0101 -0.0101 0.0101 0.0000 0.0000 ( 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 -0.5144 -0.0251 0.5144 0.0251 0.5144 0.0251 -0.0230 -0.0230 0.0230 0.0000 0.0000 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 0.4828 0.0080 0.4828 0.0080 -0.5169 0.0161 0.0101 -0.0134 -0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 3 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0128 0.0118 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 -0.5169 0.0161 0.4828 0.0080 0.4828 0.0080 -0.0134 -0.0134 0.0101 0.0047 -0.0027 ( 37.28%) 0.6106* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0118 -0.0128 -0.0128 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 0.4828 0.0080 -0.5169 0.0161 0.4828 0.0080 -0.0134 0.0101 -0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 5 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 0.0118 -0.0128 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 -0.4828 -0.0080 0.5169 -0.0161 0.4828 0.0080 -0.0134 -0.0101 0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 -0.0118 -0.0128 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 -0.4828 -0.0080 -0.4828 -0.0080 -0.5169 0.0161 0.0101 0.0134 0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 0.0128 0.0118 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 -0.5169 0.0161 0.4828 0.0080 -0.4828 -0.0080 0.0134 -0.0134 0.0101 -0.0047 0.0027 ( 37.28%) 0.6106* H 9 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0118 -0.0128 0.0128 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 0.5169 -0.0161 0.4828 0.0080 -0.4828 -0.0080 0.0134 -0.0134 -0.0101 0.0047 -0.0027 ( 37.28%) 0.6106* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0118 -0.0128 0.0128 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 -0.4828 -0.0080 -0.5169 0.0161 -0.4828 -0.0080 0.0134 0.0101 0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 0.0118 0.0128 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 -0.4828 -0.0080 0.4828 0.0080 0.5169 -0.0161 -0.0101 -0.0134 0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0128 -0.0128 -0.0118 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 0.4828 0.0080 -0.4828 -0.0080 0.5169 -0.0161 -0.0101 0.0134 -0.0134 0.0000 0.0054 ( 37.28%) 0.6106* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 0.0128 -0.0118 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 0.5169 -0.0161 0.4828 0.0080 0.4828 0.0080 -0.0134 -0.0134 -0.0101 -0.0047 0.0027 ( 37.28%) 0.6106* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0118 -0.0128 -0.0128 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 0.4828 0.0080 0.5169 -0.0161 -0.4828 -0.0080 0.0134 -0.0101 -0.0134 -0.0047 -0.0027 ( 37.28%) 0.6106* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0128 -0.0118 0.0128 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 0.0002 0.0000 0.0002 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 -0.0002 0.0000 -0.0002 0.0000 0.0002 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 0.0002 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 -0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 26. (0.00027) RY*( 4) N 1 s( 0.00%)p 1.00( 1.63%)d60.42( 98.37%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.1260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9918 0.0000 0.0000 27. (0.00027) RY*( 5) N 1 s( 0.00%)p 1.00( 1.63%)d60.42( 98.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.1260 0.9918 0.0000 0.0000 0.0000 0.0000 28. (0.00027) RY*( 6) N 1 s( 0.00%)p 1.00( 1.63%)d60.42( 98.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.1260 0.0000 0.0000 0.0000 0.9918 0.0000 0.0000 0.0000 29. (0.00013) RY*( 7) N 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9920 0.1260 0.0000 0.0000 0.0000 0.0000 30. (0.00013) RY*( 8) N 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1260 0.0000 0.0000 31. (0.00013) RY*( 9) N 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9920 0.0000 0.0000 0.0000 0.1260 0.0000 0.0000 0.0000 32. (0.00004) RY*(10) N 1 s(100.00%) 33. (0.01324) RY*( 1) C 2 s( 0.62%)p99.99( 95.32%)d 6.58( 4.06%) 0.0000 0.0087 0.0685 -0.0375 0.0343 -0.5626 0.0343 -0.5626 0.0343 -0.5626 0.1164 0.1164 0.1164 0.0000 0.0000 34. (0.00125) RY*( 2) C 2 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6654 -0.0088 -0.6656 0.0000 0.0002 0.0001 -0.1859 0.1858 -0.2122 -0.0001 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 -0.0051 -0.3844 -0.0051 -0.3840 0.0102 0.7684 0.2146 -0.1072 -0.1074 0.0001 -0.2122 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 -0.0081 0.0652 -0.0081 0.0652 -0.0081 0.0652 0.1338 0.1338 0.1338 0.0000 0.0000 37. (0.00001) RY*( 5) C 2 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 38. (0.00001) RY*( 6) C 2 s( 2.14%)p 2.59( 5.52%)d43.22( 92.34%) 39. (0.00001) RY*( 7) C 2 s( 2.06%)p 2.70( 5.56%)d44.79( 92.37%) 40. (0.00001) RY*( 8) C 2 s( 2.01%)p 2.78( 5.59%)d45.90( 92.40%) 41. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 42. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 43. (0.01683) RY*( 1) H 3 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0077 0.0077 0.0663 44. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00003) RY*( 3) H 3 s( 0.45%)p99.99( 99.55%) 46. (0.00000) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 47. (0.01683) RY*( 1) H 4 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0663 0.0077 0.0077 48. (0.00003) RY*( 2) H 4 s( 0.42%)p99.99( 99.58%) 49. (0.00003) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 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%) -0.0302 0.9973 0.0077 0.0663 0.0077 52. (0.00003) RY*( 2) H 5 s( 0.42%)p99.99( 99.58%) 53. (0.00003) RY*( 3) H 5 s( 0.03%)p99.99( 99.97%) 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 6.58( 4.06%) 0.0000 0.0087 0.0685 -0.0375 -0.0343 0.5626 -0.0343 0.5626 0.0343 -0.5626 0.1164 -0.1164 -0.1164 0.0000 0.0000 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 0.0088 0.6654 -0.0088 -0.6656 0.0000 -0.0002 -0.0001 -0.1859 0.1858 0.2122 0.0001 57. (0.00125) RY*( 3) C 6 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0051 0.3844 0.0051 0.3840 0.0102 0.7684 0.2146 0.1072 0.1074 0.0001 -0.2122 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 0.0081 -0.0652 0.0081 -0.0652 -0.0081 0.0652 0.1338 -0.1338 -0.1338 0.0000 0.0000 59. (0.00001) RY*( 5) C 6 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 60. (0.00001) RY*( 6) C 6 s( 2.14%)p 2.59( 5.52%)d43.22( 92.34%) 61. (0.00001) RY*( 7) C 6 s( 2.06%)p 2.70( 5.56%)d44.79( 92.37%) 62. (0.00001) RY*( 8) C 6 s( 2.01%)p 2.78( 5.59%)d45.90( 92.40%) 63. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 64. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 65. (0.01683) RY ( 1) H 7 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0077 -0.0663 0.0077 66. (0.00003) RY*( 2) H 7 s( 0.42%)p99.99( 99.58%) 67. (0.00003) RY*( 3) H 7 s( 0.03%)p99.99( 99.97%) 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%) -0.0302 0.9973 -0.0077 -0.0077 0.0663 70. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00003) RY*( 3) H 8 s( 0.45%)p99.99( 99.55%) 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%) -0.0302 0.9973 -0.0663 -0.0077 0.0077 74. (0.00003) RY*( 2) H 9 s( 0.42%)p99.99( 99.58%) 75. (0.00003) RY*( 3) H 9 s( 0.03%)p99.99( 99.97%) 76. (0.00000) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 77. (0.01324) RY*( 1) C 10 s( 0.62%)p99.99( 95.32%)d 6.58( 4.06%) 0.0000 0.0087 0.0685 -0.0375 -0.0343 0.5626 0.0343 -0.5626 -0.0343 0.5626 -0.1164 0.1164 -0.1164 0.0000 0.0000 78. (0.00125) RY*( 2) C 10 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6654 0.0088 0.6656 0.0000 0.0002 0.0001 0.1859 0.1858 0.2122 0.0001 79. (0.00125) RY*( 3) C 10 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.3844 0.0051 0.3840 0.0102 0.7684 0.2146 0.1072 -0.1074 -0.0001 0.2122 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 0.0081 -0.0652 -0.0081 0.0652 0.0081 -0.0652 -0.1338 0.1338 -0.1338 0.0000 0.0000 81. (0.00001) RY*( 5) C 10 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 82. (0.00001) RY*( 6) C 10 s( 2.14%)p 2.59( 5.52%)d43.22( 92.34%) 83. (0.00001) RY*( 7) C 10 s( 2.06%)p 2.70( 5.56%)d44.79( 92.37%) 84. (0.00001) RY*( 8) C 10 s( 2.01%)p 2.78( 5.59%)d45.90( 92.40%) 85. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 86. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 87. (0.01683) RY*( 1) H 11 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 -0.0663 0.0077 -0.0077 88. (0.00003) RY*( 2) H 11 s( 0.42%)p99.99( 99.58%) 89. (0.00003) RY*( 3) H 11 s( 0.03%)p99.99( 99.97%) 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 -0.0077 0.0663 -0.0077 92. (0.00003) RY*( 2) H 12 s( 0.42%)p99.99( 99.58%) 93. (0.00003) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 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 -0.0077 0.0077 -0.0663 96. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00003) RY*( 3) H 13 s( 0.45%)p99.99( 99.55%) 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 6.58( 4.06%) 0.0000 0.0087 0.0685 -0.0375 0.0343 -0.5626 -0.0343 0.5626 -0.0343 0.5626 -0.1164 -0.1164 0.1164 0.0000 0.0000 100. (0.00125) RY*( 2) C 14 s( 0.00%)p 1.00( 88.59%)d 0.13( 11.41%) 0.0000 0.0000 0.0000 0.0000 0.0088 0.6654 0.0088 0.6656 0.0000 -0.0002 -0.0001 0.1859 0.1858 -0.2122 -0.0001 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 0.0051 0.3844 -0.0051 -0.3840 0.0102 0.7684 0.2146 -0.1072 0.1074 -0.0001 0.2122 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 -0.0081 0.0652 0.0081 -0.0652 0.0081 -0.0652 -0.1338 -0.1338 0.1338 0.0000 0.0000 103. (0.00001) RY*( 5) C 14 s( 99.81%)p 0.00( 0.19%)d 0.00( 0.00%) 104. (0.00001) RY*( 6) C 14 s( 2.14%)p 2.59( 5.52%)d43.22( 92.34%) 105. (0.00001) RY*( 7) C 14 s( 2.06%)p 2.70( 5.56%)d44.79( 92.37%) 106. (0.00001) RY*( 8) C 14 s( 2.01%)p 2.78( 5.59%)d45.90( 92.40%) 107. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 108. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 109. (0.01683) RY*( 1) H 15 s( 99.55%)p 0.00( 0.45%) -0.0302 0.9973 0.0077 -0.0077 -0.0663 110. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00003) RY*( 3) H 15 s( 0.45%)p99.99( 99.55%) 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 0.0663 -0.0077 -0.0077 114. (0.00003) RY*( 2) H 16 s( 0.42%)p99.99( 99.58%) 115. (0.00003) RY*( 3) H 16 s( 0.03%)p99.99( 99.97%) 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%) -0.0302 0.9973 0.0077 -0.0663 -0.0077 118. (0.00003) RY*( 2) H 17 s( 0.42%)p99.99( 99.58%) 119. (0.00003) RY*( 3) H 17 s( 0.03%)p99.99( 99.97%) 120. (0.00000) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 121. (0.05931) 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 0.4999 0.0003 0.4999 0.0003 -0.4999 -0.0003 -0.0101 0.0101 0.0101 0.0000 0.0000 ( 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 -0.5144 -0.0251 -0.5144 -0.0251 0.5144 0.0251 -0.0230 0.0230 0.0230 0.0000 0.0000 122. (0.05931) 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 -0.5000 0.0068 0.0001 0.4999 0.0003 -0.4999 -0.0003 0.4999 0.0003 0.0101 -0.0101 0.0101 0.0000 0.0000 ( 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 -0.5144 -0.0251 0.5144 0.0251 -0.5144 -0.0251 0.0230 -0.0230 0.0230 0.0000 0.0000 123. (0.05931) 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 -0.4999 -0.0003 0.4999 0.0003 0.4999 0.0003 0.0101 0.0101 -0.0101 0.0000 0.0000 ( 66.06%) -0.8128* C 14 s( 20.28%)p 3.92( 79.56%)d 0.01( 0.16%) -0.0003 -0.4499 0.0197 -0.0017 0.5144 0.0251 -0.5144 -0.0251 -0.5144 -0.0251 0.0230 0.0230 -0.0230 0.0000 0.0000 124. (0.04702) 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 -0.4828 -0.0080 -0.4828 -0.0080 0.5169 -0.0161 -0.0101 0.0134 0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 3 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0128 -0.0118 125. (0.04702) 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 0.5169 -0.0161 -0.4828 -0.0080 -0.4828 -0.0080 0.0134 0.0134 -0.0101 -0.0047 0.0027 ( 62.72%) -0.7919* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0118 0.0128 0.0128 126. (0.04702) 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 -0.4828 -0.0080 0.5169 -0.0161 -0.4828 -0.0080 0.0134 -0.0101 0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 5 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 -0.0118 0.0128 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 0.4828 0.0080 -0.5169 0.0161 -0.4828 -0.0080 0.0134 0.0101 -0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 0.0118 0.0128 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 0.4828 0.0080 0.4828 0.0080 0.5169 -0.0161 -0.0101 -0.0134 -0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 -0.0128 -0.0118 129. (0.04702) 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 0.5169 -0.0161 -0.4828 -0.0080 0.4828 0.0080 -0.0134 0.0134 -0.0101 0.0047 -0.0027 ( 62.72%) -0.7919* H 9 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 -0.0118 0.0128 -0.0128 130. (0.04702) 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 -0.5169 0.0161 -0.4828 -0.0080 0.4828 0.0080 -0.0134 0.0134 0.0101 -0.0047 0.0027 ( 62.72%) -0.7919* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0118 0.0128 -0.0128 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 0.4828 0.0080 0.5169 -0.0161 0.4828 0.0080 -0.0134 -0.0101 -0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 -0.0118 -0.0128 132. (0.04702) 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 0.4828 0.0080 -0.4828 -0.0080 -0.5169 0.0161 0.0101 0.0134 -0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 -0.0128 0.0128 0.0118 133. (0.04702) 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 -0.4828 -0.0080 0.4828 0.0080 -0.5169 0.0161 0.0101 -0.0134 0.0134 0.0000 -0.0054 ( 62.72%) -0.7919* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 -0.0128 0.0118 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 -0.5169 0.0161 -0.4828 -0.0080 -0.4828 -0.0080 0.0134 0.0134 0.0101 0.0047 -0.0027 ( 62.72%) -0.7919* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0296 0.0118 0.0128 0.0128 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 -0.4828 -0.0080 -0.5169 0.0161 0.4828 0.0080 -0.0134 0.0101 0.0134 0.0047 0.0027 ( 62.72%) -0.7919* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0296 0.0128 0.0118 -0.0128 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 3 129.0 45.0 125.8 45.0 3.2 -- -- -- 7. BD ( 1) C 2 - H 4 56.7 138.9 55.0 135.6 3.2 -- -- -- 8. BD ( 1) C 2 - H 5 56.7 311.1 55.0 314.4 3.2 -- -- -- 9. BD ( 1) C 6 - H 7 56.7 131.1 55.0 134.4 3.2 -- -- -- 10. BD ( 1) C 6 - H 8 129.0 225.0 125.8 225.0 3.2 -- -- -- 11. BD ( 1) C 6 - H 9 56.7 318.9 55.0 315.6 3.2 -- -- -- 12. BD ( 1) C 10 - H 11 123.3 41.1 125.0 44.4 3.2 -- -- -- 13. BD ( 1) C 10 - H 12 123.3 228.9 125.0 225.6 3.2 -- -- -- 14. BD ( 1) C 10 - H 13 51.0 135.0 54.2 135.0 3.2 -- -- -- 15. BD ( 1) C 14 - H 15 51.0 315.0 54.2 315.0 3.2 -- -- -- 16. BD ( 1) C 14 - H 16 123.3 221.1 125.0 224.4 3.2 -- -- -- 17. BD ( 1) C 14 - H 17 123.3 48.9 125.0 45.6 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 0.57 1.57 0.038 1. BD ( 1) N 1 - C 2 / 78. RY*( 2) C 10 0.42 1.57 0.033 1. BD ( 1) N 1 - C 2 /100. RY*( 2) C 14 0.42 1.57 0.033 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 2 / 33. RY*( 1) C 2 3.45 0.40 0.175 2. BD*( 1) N 1 - C 2 / 36. RY*( 4) C 2 0.35 1.19 0.105 3. BD ( 1) N 1 - C 6 / 35. RY*( 3) C 2 0.57 1.57 0.038 3. BD ( 1) N 1 - C 6 / 78. RY*( 2) C 10 0.42 1.57 0.033 3. BD ( 1) N 1 - C 6 /100. RY*( 2) C 14 0.42 1.57 0.033 3. BD ( 1) N 1 - C 6 /124. BD*( 1) C 2 - H 3 0.43 1.13 0.028 3. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 0.43 1.13 0.028 3. BD ( 1) N 1 - C 6 /135. BD*( 1) C 14 - H 17 0.43 1.13 0.028 4. BD ( 1) N 1 - C 10 / 34. RY*( 2) C 2 0.42 1.57 0.033 4. BD ( 1) N 1 - C 10 / 56. RY*( 2) C 6 0.42 1.57 0.033 4. BD ( 1) N 1 - C 10 /101. RY*( 3) C 14 0.57 1.57 0.038 4. BD ( 1) N 1 - C 10 /126. BD*( 1) C 2 - H 5 0.43 1.13 0.028 4. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 0.43 1.13 0.028 4. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 0.43 1.13 0.028 5. BD ( 1) N 1 - C 14 / 34. RY*( 2) C 2 0.42 1.57 0.033 5. BD ( 1) N 1 - C 14 / 56. RY*( 2) C 6 0.42 1.57 0.033 5. BD ( 1) N 1 - C 14 / 79. RY*( 3) C 10 0.57 1.57 0.038 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 /121. 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 /122. 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 / 2. BD*( 1) N 1 - C 2 1.18 0.76 0.039 11. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 1.18 0.76 0.039 12. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 1.18 0.76 0.039 13. BD ( 1) C 10 - H 12 / 2. 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 /122. BD*( 1) N 1 - C 10 1.18 0.76 0.039 16. BD ( 1) C 14 - H 16 / 2. BD*( 1) N 1 - C 2 1.18 0.76 0.039 17. BD ( 1) C 14 - H 17 /121. 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 / 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 / 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 / 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 6 / 55. RY*( 1) C 6 3.45 0.40 0.175 121. BD*( 1) N 1 - C 6 / 58. RY*( 4) C 6 0.35 1.19 0.105 122. BD*( 1) N 1 - C 10 / 77. RY*( 1) C 10 3.45 0.40 0.175 122. BD*( 1) N 1 - C 10 / 80. RY*( 4) C 10 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 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 -0.68295 57(v),128(v),131(v),134(v) 78(v),100(v) 2. BD*( 1) N 1 - C 2 0.05931 0.24545 3. BD ( 1) N 1 - C 6 0.99296 -0.68295 35(v),124(v),130(v),135(v) 100(v),78(v) 4. BD ( 1) N 1 - C 10 0.99296 -0.68295 101(v),126(v),129(v),133(v) 34(v),56(v) 5. BD ( 1) N 1 - C 14 0.99296 -0.68295 79(v),125(v),127(v),132(v) 56(v),34(v) 6. BD ( 1) C 2 - H 3 0.99612 -0.51192 121(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 122(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 2(v) 11. BD ( 1) C 6 - H 9 0.99612 -0.51192 122(v) 12. BD ( 1) C 10 - H 11 0.99612 -0.51192 121(v) 13. BD ( 1) C 10 - H 12 0.99612 -0.51192 2(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 122(v) 16. BD ( 1) C 14 - H 16 0.99612 -0.51192 2(v) 17. BD ( 1) C 14 - H 17 0.99612 -0.51192 121(v) 18. CR ( 1) N 1 0.99979 -14.26619 33(v),55(v),77(v),99(v) 19. CR ( 1) C 2 0.99975 -10.08823 43(v),47(v),51(v) 20. CR ( 1) C 6 0.99975 -10.08823 65(v),69(v),73(v) 21. CR ( 1) C 10 0.99975 -10.08823 87(v),91(v),95(v) 22. CR ( 1) C 14 0.99975 -10.08823 109(v),113(v),117(v) 23. RY*( 1) N 1 0.00431 1.72676 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 2.34331 27. RY*( 5) N 1 0.00027 2.34331 28. RY*( 6) N 1 0.00027 2.34331 29. RY*( 7) N 1 0.00013 0.95752 30. RY*( 8) N 1 0.00013 0.95752 31. RY*( 9) N 1 0.00013 0.95752 32. RY*( 10) N 1 0.00004 4.08413 33. RY*( 1) C 2 0.01324 0.65028 34. RY*( 2) C 2 0.00125 0.88379 35. RY*( 3) C 2 0.00125 0.88379 36. RY*( 4) C 2 0.00060 1.44019 37. RY*( 5) C 2 0.00001 4.22681 38. RY*( 6) C 2 0.00001 2.30778 39. RY*( 7) C 2 0.00001 2.30970 40. RY*( 8) C 2 0.00001 2.31097 41. RY*( 9) C 2 0.00001 2.01255 42. RY*( 10) C 2 0.00001 2.01255 43. RY*( 1) H 3 0.01683 0.68035 44. RY*( 2) H 3 0.00003 2.35317 45. RY*( 3) H 3 0.00003 2.37065 46. RY*( 4) H 3 0.00000 2.89960 47. RY*( 1) H 4 0.01683 0.68035 48. RY*( 2) H 4 0.00003 2.36955 49. RY*( 3) H 4 0.00003 2.35426 50. RY*( 4) H 4 0.00000 2.89960 51. RY*( 1) H 5 0.01683 0.68035 52. RY*( 2) H 5 0.00003 2.36955 53. RY*( 3) H 5 0.00003 2.35426 54. RY*( 4) H 5 0.00000 2.89960 55. RY*( 1) C 6 0.01324 0.65028 56. RY*( 2) C 6 0.00125 0.88379 57. RY*( 3) C 6 0.00125 0.88379 58. RY*( 4) C 6 0.00060 1.44019 59. RY*( 5) C 6 0.00001 4.22681 60. RY*( 6) C 6 0.00001 2.30778 61. RY*( 7) C 6 0.00001 2.30970 62. RY*( 8) C 6 0.00001 2.31097 63. RY*( 9) C 6 0.00001 2.01255 64. RY*( 10) C 6 0.00001 2.01255 65. RY ( 1) H 7 0.01683 0.68035 66. RY*( 2) H 7 0.00003 2.36955 67. RY*( 3) H 7 0.00003 2.35426 68. RY*( 4) H 7 0.00000 2.89960 69. RY*( 1) H 8 0.01683 0.68035 70. RY*( 2) H 8 0.00003 2.35317 71. RY*( 3) H 8 0.00003 2.37065 72. RY*( 4) H 8 0.00000 2.89960 73. RY*( 1) H 9 0.01683 0.68035 74. RY*( 2) H 9 0.00003 2.36955 75. RY*( 3) H 9 0.00003 2.35426 76. RY*( 4) H 9 0.00000 2.89960 77. RY*( 1) C 10 0.01324 0.65028 78. RY*( 2) C 10 0.00125 0.88379 79. RY*( 3) C 10 0.00125 0.88379 80. RY*( 4) C 10 0.00060 1.44019 81. RY*( 5) C 10 0.00001 4.22681 82. RY*( 6) C 10 0.00001 2.30778 83. RY*( 7) C 10 0.00001 2.30970 84. RY*( 8) C 10 0.00001 2.31097 85. RY*( 9) C 10 0.00001 2.01255 86. RY*( 10) C 10 0.00001 2.01255 87. RY*( 1) H 11 0.01683 0.68035 88. RY*( 2) H 11 0.00003 2.36955 89. RY*( 3) H 11 0.00003 2.35426 90. RY*( 4) H 11 0.00000 2.89960 91. RY*( 1) H 12 0.01683 0.68035 92. RY*( 2) H 12 0.00003 2.36955 93. RY*( 3) H 12 0.00003 2.35426 94. RY*( 4) H 12 0.00000 2.89960 95. RY*( 1) H 13 0.01683 0.68035 96. RY*( 2) H 13 0.00003 2.35317 97. RY*( 3) H 13 0.00003 2.37065 98. RY*( 4) H 13 0.00000 2.89960 99. RY*( 1) C 14 0.01324 0.65028 100. RY*( 2) C 14 0.00125 0.88379 101. RY*( 3) C 14 0.00125 0.88379 102. RY*( 4) C 14 0.00060 1.44019 103. RY*( 5) C 14 0.00001 4.22681 104. RY*( 6) C 14 0.00001 2.30778 105. RY*( 7) C 14 0.00001 2.30970 106. RY*( 8) C 14 0.00001 2.31097 107. RY*( 9) C 14 0.00001 2.01255 108. RY*( 10) C 14 0.00001 2.01255 109. RY*( 1) H 15 0.01683 0.68035 110. RY*( 2) H 15 0.00003 2.35317 111. RY*( 3) H 15 0.00003 2.37065 112. RY*( 4) H 15 0.00000 2.89960 113. RY*( 1) H 16 0.01683 0.68035 114. RY*( 2) H 16 0.00003 2.36955 115. RY*( 3) H 16 0.00003 2.35426 116. RY*( 4) H 16 0.00000 2.89960 117. RY*( 1) H 17 0.01683 0.68035 118. RY*( 2) H 17 0.00003 2.36955 119. RY*( 3) H 17 0.00003 2.35426 120. RY*( 4) H 17 0.00000 2.89960 121. BD*( 1) N 1 - C 6 0.05931 0.24545 122. BD*( 1) N 1 - C 10 0.05931 0.24545 123. BD*( 1) N 1 - C 14 0.05931 0.24545 124. BD*( 1) C 2 - H 3 0.04702 0.44536 125. BD*( 1) C 2 - H 4 0.04702 0.44536 126. BD*( 1) C 2 - H 5 0.04702 0.44536 127. BD*( 1) C 6 - H 7 0.04702 0.44536 128. BD*( 1) C 6 - H 8 0.04702 0.44536 129. BD*( 1) C 6 - H 9 0.04702 0.44536 130. BD*( 1) C 10 - H 11 0.04702 0.44536 131. BD*( 1) C 10 - H 12 0.04702 0.44536 132. BD*( 1) C 10 - H 13 0.04702 0.44536 133. BD*( 1) C 14 - H 15 0.04702 0.44536 134. BD*( 1) C 14 - H 16 0.04702 0.44536 135. BD*( 1) C 14 - H 17 0.04702 0.44536 ------------------------------- Total Lewis 20.92410 ( 95.1095%) Valence non-Lewis 0.80149 ( 3.6431%) Rydberg non-Lewis 0.27441 ( 1.2473%) ------------------------------- 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) 0.63133 -0.60276 3 N 1 S Ryd( 3S) 0.00042 1.71995 4 N 1 S Ryd( 4S) 0.00003 4.09826 5 N 1 px Val( 2p) 0.66600 -0.27680 6 N 1 px Ryd( 3p) 0.00012 0.97193 7 N 1 py Val( 2p) 0.66600 -0.27680 8 N 1 py Ryd( 3p) 0.00012 0.97193 9 N 1 pz Val( 2p) 0.66600 -0.27680 10 N 1 pz Ryd( 3p) 0.00012 0.97193 11 N 1 dxy Ryd( 3d) 0.00052 2.33564 12 N 1 dxz Ryd( 3d) 0.00052 2.33564 13 N 1 dyz Ryd( 3d) 0.00052 2.33564 14 N 1 dx2y2 Ryd( 3d) 0.00033 1.91347 15 N 1 dz2 Ryd( 3d) 0.00033 1.91347 16 C 2 S Cor( 1S) 0.99974 -10.08652 17 C 2 S Val( 2S) 0.55455 -0.27449 18 C 2 S Ryd( 3S) 0.00063 1.31385 19 C 2 S Ryd( 4S) 0.00001 4.29234 20 C 2 px Val( 2p) 0.54800 -0.08337 21 C 2 px Ryd( 3p) 0.00131 0.67623 22 C 2 py Val( 2p) 0.54800 -0.08337 23 C 2 py Ryd( 3p) 0.00131 0.67623 24 C 2 pz Val( 2p) 0.54800 -0.08337 25 C 2 pz Ryd( 3p) 0.00131 0.67623 26 C 2 dxy Ryd( 3d) 0.00057 2.45637 27 C 2 dxz Ryd( 3d) 0.00057 2.45637 28 C 2 dyz Ryd( 3d) 0.00057 2.45637 29 C 2 dx2y2 Ryd( 3d) 0.00010 2.05790 30 C 2 dz2 Ryd( 3d) 0.00010 2.05790 31 H 3 S Val( 1S) 0.37822 0.06687 32 H 3 S Ryd( 2S) 0.00060 0.68734 33 H 3 px Ryd( 2p) 0.00008 2.53830 34 H 3 py Ryd( 2p) 0.00008 2.53830 35 H 3 pz Ryd( 2p) 0.00009 2.57264 36 H 4 S Val( 1S) 0.37822 0.06687 37 H 4 S Ryd( 2S) 0.00060 0.68734 38 H 4 px Ryd( 2p) 0.00009 2.57264 39 H 4 py Ryd( 2p) 0.00008 2.53830 40 H 4 pz Ryd( 2p) 0.00008 2.53830 41 H 5 S Val( 1S) 0.37822 0.06687 42 H 5 S Ryd( 2S) 0.00060 0.68734 43 H 5 px Ryd( 2p) 0.00008 2.53830 44 H 5 py Ryd( 2p) 0.00009 2.57264 45 H 5 pz Ryd( 2p) 0.00008 2.53830 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 1.31385 49 C 6 S Ryd( 4S) 0.00001 4.29234 50 C 6 px Val( 2p) 0.54800 -0.08337 51 C 6 px Ryd( 3p) 0.00131 0.67623 52 C 6 py Val( 2p) 0.54800 -0.08337 53 C 6 py Ryd( 3p) 0.00131 0.67623 54 C 6 pz Val( 2p) 0.54800 -0.08337 55 C 6 pz Ryd( 3p) 0.00131 0.67623 56 C 6 dxy Ryd( 3d) 0.00057 2.45637 57 C 6 dxz Ryd( 3d) 0.00057 2.45637 58 C 6 dyz Ryd( 3d) 0.00057 2.45637 59 C 6 dx2y2 Ryd( 3d) 0.00010 2.05790 60 C 6 dz2 Ryd( 3d) 0.00010 2.05790 61 H 7 S Val( 1S) 0.37822 0.06687 62 H 7 S Ryd( 2S) 0.00060 0.68734 63 H 7 px Ryd( 2p) 0.00008 2.53830 64 H 7 py Ryd( 2p) 0.00009 2.57264 65 H 7 pz Ryd( 2p) 0.00008 2.53830 66 H 8 S Val( 1S) 0.37822 0.06687 67 H 8 S Ryd( 2S) 0.00060 0.68734 68 H 8 px Ryd( 2p) 0.00008 2.53830 69 H 8 py Ryd( 2p) 0.00008 2.53830 70 H 8 pz Ryd( 2p) 0.00009 2.57264 71 H 9 S Val( 1S) 0.37822 0.06687 72 H 9 S Ryd( 2S) 0.00060 0.68734 73 H 9 px Ryd( 2p) 0.00009 2.57264 74 H 9 py Ryd( 2p) 0.00008 2.53830 75 H 9 pz Ryd( 2p) 0.00008 2.53830 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 1.31385 79 C 10 S Ryd( 4S) 0.00001 4.29234 80 C 10 px Val( 2p) 0.54800 -0.08337 81 C 10 px Ryd( 3p) 0.00131 0.67623 82 C 10 py Val( 2p) 0.54800 -0.08337 83 C 10 py Ryd( 3p) 0.00131 0.67623 84 C 10 pz Val( 2p) 0.54800 -0.08337 85 C 10 pz Ryd( 3p) 0.00131 0.67623 86 C 10 dxy Ryd( 3d) 0.00057 2.45637 87 C 10 dxz Ryd( 3d) 0.00057 2.45637 88 C 10 dyz Ryd( 3d) 0.00057 2.45637 89 C 10 dx2y2 Ryd( 3d) 0.00010 2.05790 90 C 10 dz2 Ryd( 3d) 0.00010 2.05790 91 H 11 S Val( 1S) 0.37822 0.06687 92 H 11 S Ryd( 2S) 0.00060 0.68734 93 H 11 px Ryd( 2p) 0.00009 2.57264 94 H 11 py Ryd( 2p) 0.00008 2.53830 95 H 11 pz Ryd( 2p) 0.00008 2.53830 96 H 12 S Val( 1S) 0.37822 0.06687 97 H 12 S Ryd( 2S) 0.00060 0.68734 98 H 12 px Ryd( 2p) 0.00008 2.53830 99 H 12 py Ryd( 2p) 0.00009 2.57264 100 H 12 pz Ryd( 2p) 0.00008 2.53830 101 H 13 S Val( 1S) 0.37822 0.06687 102 H 13 S Ryd( 2S) 0.00060 0.68734 103 H 13 px Ryd( 2p) 0.00008 2.53830 104 H 13 py Ryd( 2p) 0.00008 2.53830 105 H 13 pz Ryd( 2p) 0.00009 2.57264 106 C 14 S Cor( 1S) 0.99974 -10.08652 107 C 14 S Val( 2S) 0.55455 -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) 0.54800 -0.08337 111 C 14 px Ryd( 3p) 0.00131 0.67623 112 C 14 py Val( 2p) 0.54800 -0.08337 113 C 14 py Ryd( 3p) 0.00131 0.67623 114 C 14 pz Val( 2p) 0.54800 -0.08337 115 C 14 pz Ryd( 3p) 0.00131 0.67623 116 C 14 dxy Ryd( 3d) 0.00057 2.45637 117 C 14 dxz Ryd( 3d) 0.00057 2.45637 118 C 14 dyz Ryd( 3d) 0.00057 2.45637 119 C 14 dx2y2 Ryd( 3d) 0.00010 2.05790 120 C 14 dz2 Ryd( 3d) 0.00010 2.05790 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) 0.00008 2.53830 124 H 15 py Ryd( 2p) 0.00008 2.53830 125 H 15 pz Ryd( 2p) 0.00009 2.57264 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) 0.00009 2.57264 129 H 16 py Ryd( 2p) 0.00008 2.53830 130 H 16 pz Ryd( 2p) 0.00008 2.53830 131 H 17 S Val( 1S) 0.37822 0.06687 132 H 17 S Ryd( 2S) 0.00060 0.68734 133 H 17 px Ryd( 2p) 0.00008 2.53830 134 H 17 py Ryd( 2p) 0.00009 2.57264 135 H 17 pz Ryd( 2p) 0.00008 2.53830 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.13210 0.99976 2.62933 0.00302 3.63210 C 2 -0.20477 0.99974 2.19855 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 -0.20477 0.99974 2.19855 0.00649 3.20477 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 -0.20477 0.99974 2.19855 0.00649 3.20477 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 0.4999 -0.0004 0.4999 -0.0004 0.4999 -0.0004 0.0103 0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 2 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 -0.5174 -0.0243 -0.5174 -0.0243 -0.5174 -0.0243 0.0242 0.0242 0.0242 0.0000 0.0000 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 0.4999 -0.0004 0.4999 -0.0004 -0.4999 0.0004 -0.0103 0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 6 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 -0.5174 -0.0243 -0.5174 -0.0243 0.5174 0.0243 -0.0242 0.0242 0.0242 0.0000 0.0000 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 0.4999 -0.0004 -0.4999 0.0004 0.4999 -0.0004 0.0103 -0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 10 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 -0.5174 -0.0243 0.5174 0.0243 -0.5174 -0.0243 0.0242 -0.0242 0.0242 0.0000 0.0000 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 0.4999 -0.0072 0.0000 0.4999 -0.0004 -0.4999 0.0004 -0.4999 0.0004 -0.0103 -0.0103 0.0103 0.0000 0.0000 ( 34.05%) 0.5835* C 14 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 -0.5174 -0.0243 0.5174 0.0243 0.5174 0.0243 -0.0242 -0.0242 0.0242 0.0000 0.0000 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 0.4790 0.0094 0.4790 0.0094 -0.5207 0.0170 0.0077 -0.0150 -0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 3 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 -0.0130 0.0128 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 -0.5207 0.0170 0.4790 0.0094 0.4790 0.0094 -0.0150 -0.0150 0.0077 0.0056 -0.0032 ( 37.89%) 0.6155* H 4 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0128 -0.0130 -0.0130 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 0.4790 0.0094 -0.5207 0.0170 0.4790 0.0094 -0.0150 0.0077 -0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 5 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 0.0128 -0.0130 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 -0.4790 -0.0094 0.5207 -0.0170 0.4790 0.0094 -0.0150 -0.0077 0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 7 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 -0.0128 -0.0130 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 -0.4790 -0.0094 -0.4790 -0.0094 -0.5207 0.0170 0.0077 0.0150 0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 8 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 0.0130 0.0128 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 -0.5207 0.0170 0.4790 0.0094 -0.4790 -0.0094 0.0150 -0.0150 0.0077 -0.0056 0.0032 ( 37.89%) 0.6155* H 9 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0128 -0.0130 0.0130 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 0.5207 -0.0170 0.4790 0.0094 -0.4790 -0.0094 0.0150 -0.0150 -0.0077 0.0056 -0.0032 ( 37.89%) 0.6155* H 11 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0128 -0.0130 0.0130 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 -0.4790 -0.0094 -0.5207 0.0170 -0.4790 -0.0094 0.0150 0.0077 0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 12 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 0.0128 0.0130 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 -0.4790 -0.0094 0.4790 0.0094 0.5207 -0.0170 -0.0077 -0.0150 0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 13 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0130 -0.0130 -0.0128 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 0.4790 0.0094 -0.4790 -0.0094 0.5207 -0.0170 -0.0077 0.0150 -0.0150 0.0000 0.0065 ( 37.89%) 0.6155* H 15 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 0.0130 -0.0128 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 0.5207 -0.0170 0.4790 0.0094 0.4790 0.0094 -0.0150 -0.0150 -0.0077 -0.0056 0.0032 ( 37.89%) 0.6155* H 16 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0128 -0.0130 -0.0130 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 0.4790 0.0094 0.5207 -0.0170 -0.4790 -0.0094 0.0150 -0.0077 -0.0150 -0.0056 -0.0032 ( 37.89%) 0.6155* H 17 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0130 -0.0128 0.0130 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 0.0002 0.0000 0.0002 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 -0.0002 0.0000 -0.0002 0.0000 0.0002 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 0.0002 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00035) RY*( 1) N 1 s(100.00%) 0.0000 0.0137 0.9515 -0.3073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00033) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 25. (0.00028) RY*( 4) N 1 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 26. (0.00028) RY*( 5) N 1 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1603 0.9869 0.0000 0.0000 0.0000 0.0000 27. (0.00028) RY*( 6) N 1 s( 0.00%)p 1.00( 2.61%)d37.32( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.1603 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 28. (0.00012) RY*( 7) N 1 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9871 0.1602 0.0000 0.0000 0.0000 0.0000 29. (0.00012) RY*( 8) N 1 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1602 0.0000 0.0000 30. (0.00012) RY*( 9) N 1 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9871 0.0000 0.0000 0.0000 0.1602 0.0000 0.0000 0.0000 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 -0.0081 -0.6730 0.0079 0.6614 0.0001 0.0116 0.0032 0.1812 -0.1843 0.2064 -0.0031 33. (0.00128) RY*( 2) C 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.3752 -0.0047 -0.3952 0.0092 0.7704 0.2110 -0.1083 -0.1028 -0.0031 -0.2064 34. (0.00075) RY*( 3) C 2 s( 63.35%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 -0.0240 0.3412 -0.0240 0.3412 -0.0240 0.3412 0.0720 0.0720 0.0720 0.0000 0.0000 35. (0.00014) RY*( 4) C 2 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.90%) 0.0000 0.0143 0.5471 0.2293 0.0229 -0.4536 0.0229 -0.4536 0.0229 -0.4536 0.0982 0.0982 0.0982 0.0000 0.0000 36. (0.00000) RY*( 5) C 2 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.00%) 37. (0.00001) RY*( 6) C 2 s( 1.29%)p 3.84( 4.97%)d72.44( 93.73%) 38. (0.00001) RY*( 7) C 2 s( 1.32%)p 3.74( 4.94%)d70.99( 93.74%) 39. (0.00001) RY*( 8) C 2 s( 1.43%)p 3.35( 4.79%)d65.64( 93.78%) 40. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 41. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 42. (0.00033) RY*( 1) H 3 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0051 -0.0051 -0.0972 43. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00002) RY*( 3) H 3 s( 0.90%)p99.99( 99.10%) 45. (0.00000) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 46. (0.00033) RY*( 1) H 4 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0972 -0.0051 -0.0051 47. (0.00002) RY*( 2) H 4 s( 0.90%)p99.99( 99.10%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 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 -0.0051 -0.0972 -0.0051 51. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00002) RY*( 3) H 5 s( 0.90%)p99.99( 99.10%) 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 -0.0081 -0.6730 0.0079 0.6614 -0.0001 -0.0116 -0.0032 0.1812 -0.1843 -0.2064 0.0031 55. (0.00128) RY*( 2) C 6 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.3752 0.0047 0.3952 0.0092 0.7704 0.2110 0.1083 0.1028 -0.0031 -0.2064 56. (0.00075) RY*( 3) C 6 s( 63.35%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 0.0240 -0.3412 0.0240 -0.3412 -0.0240 0.3412 0.0720 -0.0720 -0.0720 0.0000 0.0000 57. (0.00014) RY*( 4) C 6 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.90%) 0.0000 0.0143 0.5471 0.2293 -0.0229 0.4536 -0.0229 0.4536 0.0229 -0.4536 0.0982 -0.0982 -0.0982 0.0000 0.0000 58. (0.00000) RY*( 5) C 6 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.00%) 59. (0.00001) RY*( 6) C 6 s( 1.29%)p 3.84( 4.97%)d72.44( 93.73%) 60. (0.00001) RY*( 7) C 6 s( 1.32%)p 3.74( 4.94%)d70.99( 93.74%) 61. (0.00001) RY*( 8) C 6 s( 1.43%)p 3.35( 4.79%)d65.64( 93.78%) 62. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 63. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 64. (0.00033) RY*( 1) H 7 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0051 0.0972 -0.0051 65. (0.00003) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00002) RY*( 3) H 7 s( 0.90%)p99.99( 99.10%) 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 0.0051 0.0051 -0.0972 69. (0.00003) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00002) RY*( 3) H 8 s( 0.90%)p99.99( 99.10%) 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 0.0972 0.0051 -0.0051 73. (0.00002) RY*( 2) H 9 s( 0.90%)p99.99( 99.10%) 74. (0.00003) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.10%)p99.99( 99.90%) 76. (0.00128) RY*( 1) C 10 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0081 0.6730 0.0079 0.6614 -0.0001 -0.0116 -0.0032 0.1812 0.1843 0.2064 -0.0031 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 -0.0045 -0.3752 0.0047 0.3952 0.0092 0.7704 0.2110 0.1083 -0.1028 0.0031 0.2064 78. (0.00075) RY*( 3) C 10 s( 63.35%)p 0.55( 35.09%)d 0.02( 1.56%) 0.0000 -0.0031 0.7948 0.0434 0.0240 -0.3412 -0.0240 0.3412 0.0240 -0.3412 -0.0720 0.0720 -0.0720 0.0000 0.0000 79. (0.00014) RY*( 4) C 10 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.90%) 0.0000 0.0143 0.5471 0.2293 -0.0229 0.4536 0.0229 -0.4536 -0.0229 0.4536 -0.0982 0.0982 -0.0982 0.0000 0.0000 80. (0.00000) RY*( 5) C 10 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.00%) 81. (0.00001) RY*( 6) C 10 s( 1.29%)p 3.84( 4.97%)d72.44( 93.73%) 82. (0.00001) RY*( 7) C 10 s( 1.32%)p 3.74( 4.94%)d70.99( 93.74%) 83. (0.00001) RY*( 8) C 10 s( 1.43%)p 3.35( 4.79%)d65.64( 93.78%) 84. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 85. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 86. (0.00033) RY*( 1) H 11 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 0.0972 -0.0051 0.0051 87. (0.00002) RY*( 2) H 11 s( 0.90%)p99.99( 99.10%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 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 0.0051 -0.0972 0.0051 91. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00002) RY*( 3) H 12 s( 0.90%)p99.99( 99.10%) 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 0.0051 -0.0051 0.0972 95. (0.00003) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00002) RY*( 3) H 13 s( 0.90%)p99.99( 99.10%) 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 0.0000 0.0000 0.0081 0.6730 0.0079 0.6614 0.0001 0.0116 0.0032 0.1812 0.1843 -0.2064 0.0031 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 0.0045 0.3752 -0.0047 -0.3952 0.0092 0.7704 0.2110 -0.1083 0.1028 0.0031 0.2064 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 -0.0240 0.3412 0.0240 -0.3412 0.0240 -0.3412 -0.0720 -0.0720 0.0720 0.0000 0.0000 101. (0.00014) RY*( 4) C 14 s( 35.21%)p 1.76( 61.90%)d 0.08( 2.90%) 0.0000 0.0143 0.5471 0.2293 0.0229 -0.4536 -0.0229 0.4536 -0.0229 0.4536 -0.0982 -0.0982 0.0982 0.0000 0.0000 102. (0.00000) RY*( 5) C 14 s( 97.37%)p 0.03( 2.62%)d 0.00( 0.00%) 103. (0.00001) RY*( 6) C 14 s( 1.29%)p 3.84( 4.97%)d72.44( 93.73%) 104. (0.00001) RY*( 7) C 14 s( 1.32%)p 3.74( 4.94%)d70.99( 93.74%) 105. (0.00001) RY*( 8) C 14 s( 1.43%)p 3.35( 4.79%)d65.64( 93.78%) 106. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 3.96%)d24.23( 96.04%) 107. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 3.97%)d24.22( 96.03%) 108. (0.00033) RY*( 1) H 15 s( 99.05%)p 0.01( 0.95%) -0.0270 0.9949 -0.0051 0.0051 0.0972 109. (0.00003) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00002) RY*( 3) H 15 s( 0.90%)p99.99( 99.10%) 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 -0.0972 0.0051 0.0051 113. (0.00002) RY*( 2) H 16 s( 0.90%)p99.99( 99.10%) 114. (0.00003) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 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 -0.0051 0.0972 0.0051 117. (0.00003) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00002) RY*( 3) H 17 s( 0.90%)p99.99( 99.10%) 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 -0.4999 0.0004 -0.4999 0.0004 -0.4999 0.0004 -0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 2 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 0.5174 0.0243 0.5174 0.0243 0.5174 0.0243 -0.0242 -0.0242 -0.0242 0.0000 0.0000 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 -0.4999 0.0004 -0.4999 0.0004 0.4999 -0.0004 0.0103 -0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 6 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 0.5174 0.0243 0.5174 0.0243 -0.5174 -0.0243 0.0242 -0.0242 -0.0242 0.0000 0.0000 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 -0.4999 0.0004 0.4999 -0.0004 -0.4999 0.0004 -0.0103 0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 10 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) 0.0003 0.4391 -0.0206 0.0018 0.5174 0.0243 -0.5174 -0.0243 0.5174 0.0243 -0.0242 0.0242 -0.0242 0.0000 0.0000 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 -0.4999 0.0072 0.0000 -0.4999 0.0004 0.4999 -0.0004 0.4999 -0.0004 0.0103 0.0103 -0.0103 0.0000 0.0000 ( 65.95%) -0.8121* C 14 s( 19.33%)p 4.17( 80.50%)d 0.01( 0.18%) -0.0003 -0.4391 0.0206 -0.0018 0.5174 0.0243 -0.5174 -0.0243 -0.5174 -0.0243 0.0242 0.0242 -0.0242 0.0000 0.0000 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 -0.4790 -0.0094 -0.4790 -0.0094 0.5207 -0.0170 -0.0077 0.0150 0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 3 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 0.0130 -0.0128 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 0.5207 -0.0170 -0.4790 -0.0094 -0.4790 -0.0094 0.0150 0.0150 -0.0077 -0.0056 0.0032 ( 62.11%) -0.7881* H 4 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0128 0.0130 0.0130 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 -0.4790 -0.0094 0.5207 -0.0170 -0.4790 -0.0094 0.0150 -0.0077 0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 5 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 -0.0128 0.0130 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 0.4790 0.0094 -0.5207 0.0170 -0.4790 -0.0094 0.0150 0.0077 -0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 7 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 0.0128 0.0130 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 0.4790 0.0094 0.4790 0.0094 0.5207 -0.0170 -0.0077 -0.0150 -0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 8 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 -0.0130 -0.0128 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 0.5207 -0.0170 -0.4790 -0.0094 0.4790 0.0094 -0.0150 0.0150 -0.0077 0.0056 -0.0032 ( 62.11%) -0.7881* H 9 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 -0.0128 0.0130 -0.0130 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 -0.5207 0.0170 -0.4790 -0.0094 0.4790 0.0094 -0.0150 0.0150 0.0077 -0.0056 0.0032 ( 62.11%) -0.7881* H 11 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0128 0.0130 -0.0130 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 0.4790 0.0094 0.5207 -0.0170 0.4790 0.0094 -0.0150 -0.0077 -0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 12 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 -0.0128 -0.0130 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 0.4790 0.0094 -0.4790 -0.0094 -0.5207 0.0170 0.0077 0.0150 -0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 13 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 -0.0130 0.0130 0.0128 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 -0.4790 -0.0094 0.4790 0.0094 -0.5207 0.0170 0.0077 -0.0150 0.0150 0.0000 -0.0065 ( 62.11%) -0.7881* H 15 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 -0.0130 0.0128 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 -0.5207 0.0170 -0.4790 -0.0094 -0.4790 -0.0094 0.0150 0.0150 0.0077 0.0056 -0.0032 ( 62.11%) -0.7881* H 16 s( 99.95%)p 0.00( 0.05%) 0.9993 0.0283 0.0128 0.0130 0.0130 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 -0.4790 -0.0094 -0.5207 0.0170 0.4790 0.0094 -0.0150 0.0077 0.0150 0.0056 0.0032 ( 62.11%) -0.7881* H 17 s( 99.95%)p 0.00( 0.05%) -0.9993 -0.0283 0.0130 0.0128 -0.0130 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 3 129.0 45.0 126.1 45.0 2.9 -- -- -- 6. BD ( 1) C 2 - H 4 56.7 138.9 55.2 135.9 2.9 -- -- -- 7. BD ( 1) C 2 - H 5 56.7 311.1 55.2 314.1 2.9 -- -- -- 8. BD ( 1) C 6 - H 7 56.7 131.1 55.2 134.1 2.9 -- -- -- 9. BD ( 1) C 6 - H 8 129.0 225.0 126.1 225.0 2.9 -- -- -- 10. BD ( 1) C 6 - H 9 56.7 318.9 55.2 315.9 2.9 -- -- -- 11. BD ( 1) C 10 - H 11 123.3 41.1 124.8 44.1 2.9 -- -- -- 12. BD ( 1) C 10 - H 12 123.3 228.9 124.8 225.9 2.9 -- -- -- 13. BD ( 1) C 10 - H 13 51.0 135.0 53.9 135.0 2.9 -- -- -- 14. BD ( 1) C 14 - H 15 51.0 315.0 53.9 315.0 2.9 -- -- -- 15. BD ( 1) C 14 - H 16 123.3 221.1 124.8 224.1 2.9 -- -- -- 16. BD ( 1) C 14 - H 17 123.3 48.9 124.8 45.9 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 0.57 1.56 0.038 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.42 1.56 0.032 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.43 1.56 0.033 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 0.57 1.56 0.038 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 0.42 1.56 0.032 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 0.42 1.56 0.032 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.43 1.56 0.033 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.57 1.56 0.038 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 / 32. RY*( 1) C 2 0.43 1.56 0.033 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 0.42 1.56 0.032 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.57 1.56 0.038 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 / 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 / 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 / 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 -0.67846 55(v),128(v),131(v),134(v) 98(v),76(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 0.99252 -0.67846 33(v),124(v),130(v),135(v) 76(v),98(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 0.99252 -0.67846 99(v),126(v),129(v),133(v) 54(v),32(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 0.99252 -0.67846 77(v),125(v),127(v),132(v) 32(v),54(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 -0.50743 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 -14.26382 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 0.99973 -10.08641 42(v),46(v),50(v) 19. CR ( 1) C 6 0.99973 -10.08641 64(v),68(v),72(v) 20. CR ( 1) C 10 0.99973 -10.08641 86(v),90(v),94(v) 21. CR ( 1) C 14 0.99973 -10.08641 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00035 1.82519 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 2.34102 26. RY*( 5) N 1 0.00028 2.34102 27. RY*( 6) N 1 0.00028 2.34102 28. RY*( 7) N 1 0.00012 0.96445 29. RY*( 8) N 1 0.00012 0.96445 30. RY*( 9) N 1 0.00012 0.96445 31. RY*( 10) N 1 0.00000 3.99058 32. RY*( 1) C 2 0.00128 0.87889 33. RY*( 2) C 2 0.00128 0.87889 34. RY*( 3) C 2 0.00075 1.20580 35. RY*( 4) C 2 0.00014 1.05619 36. RY*( 5) C 2 0.00000 3.99363 37. RY*( 6) C 2 0.00001 2.33372 38. RY*( 7) C 2 0.00001 2.33320 39. RY*( 8) C 2 0.00001 2.33152 40. RY*( 9) C 2 0.00001 2.03738 41. RY*( 10) C 2 0.00001 2.03731 42. RY*( 1) H 3 0.00033 0.67850 43. RY*( 2) H 3 0.00003 2.35426 44. RY*( 3) H 3 0.00002 2.36621 45. RY*( 4) H 3 0.00000 2.91749 46. RY*( 1) H 4 0.00033 0.67850 47. RY*( 2) H 4 0.00002 2.36621 48. RY*( 3) H 4 0.00003 2.35426 49. RY*( 4) H 4 0.00000 2.91749 50. RY*( 1) H 5 0.00033 0.67850 51. RY*( 2) H 5 0.00003 2.35426 52. RY*( 3) H 5 0.00002 2.36621 53. RY*( 4) H 5 0.00000 2.91749 54. RY*( 1) C 6 0.00128 0.87889 55. RY*( 2) C 6 0.00128 0.87889 56. RY*( 3) C 6 0.00075 1.20580 57. RY*( 4) C 6 0.00014 1.05619 58. RY*( 5) C 6 0.00000 3.99363 59. RY*( 6) C 6 0.00001 2.33372 60. RY*( 7) C 6 0.00001 2.33320 61. RY*( 8) C 6 0.00001 2.33152 62. RY*( 9) C 6 0.00001 2.03738 63. RY*( 10) C 6 0.00001 2.03731 64. RY*( 1) H 7 0.00033 0.67850 65. RY*( 2) H 7 0.00003 2.35426 66. RY*( 3) H 7 0.00002 2.36621 67. RY*( 4) H 7 0.00000 2.91749 68. RY*( 1) H 8 0.00033 0.67850 69. RY*( 2) H 8 0.00003 2.35426 70. RY*( 3) H 8 0.00002 2.36621 71. RY*( 4) H 8 0.00000 2.91749 72. RY*( 1) H 9 0.00033 0.67850 73. RY*( 2) H 9 0.00002 2.36621 74. RY*( 3) H 9 0.00003 2.35426 75. RY*( 4) H 9 0.00000 2.91749 76. RY*( 1) C 10 0.00128 0.87889 77. RY*( 2) C 10 0.00128 0.87889 78. RY*( 3) C 10 0.00075 1.20580 79. RY*( 4) C 10 0.00014 1.05619 80. RY*( 5) C 10 0.00000 3.99363 81. RY*( 6) C 10 0.00001 2.33372 82. RY*( 7) C 10 0.00001 2.33320 83. RY*( 8) C 10 0.00001 2.33152 84. RY*( 9) C 10 0.00001 2.03738 85. RY*( 10) C 10 0.00001 2.03731 86. RY*( 1) H 11 0.00033 0.67850 87. RY*( 2) H 11 0.00002 2.36621 88. RY*( 3) H 11 0.00003 2.35426 89. RY*( 4) H 11 0.00000 2.91749 90. RY*( 1) H 12 0.00033 0.67850 91. RY*( 2) H 12 0.00003 2.35426 92. RY*( 3) H 12 0.00002 2.36621 93. RY*( 4) H 12 0.00000 2.91749 94. RY*( 1) H 13 0.00033 0.67850 95. RY*( 2) H 13 0.00003 2.35426 96. RY*( 3) H 13 0.00002 2.36621 97. RY*( 4) H 13 0.00000 2.91749 98. RY*( 1) C 14 0.00128 0.87889 99. RY*( 2) C 14 0.00128 0.87889 100. RY*( 3) C 14 0.00075 1.20580 101. RY*( 4) C 14 0.00014 1.05619 102. RY*( 5) C 14 0.00000 3.99363 103. RY*( 6) C 14 0.00001 2.33372 104. RY*( 7) C 14 0.00001 2.33320 105. RY*( 8) C 14 0.00001 2.33152 106. RY*( 9) C 14 0.00001 2.03738 107. RY*( 10) C 14 0.00001 2.03731 108. RY*( 1) H 15 0.00033 0.67850 109. RY*( 2) H 15 0.00003 2.35426 110. RY*( 3) H 15 0.00002 2.36621 111. RY*( 4) H 15 0.00000 2.91749 112. RY*( 1) H 16 0.00033 0.67850 113. RY*( 2) H 16 0.00002 2.36621 114. RY*( 3) H 16 0.00003 2.35426 115. RY*( 4) H 16 0.00000 2.91749 116. RY*( 1) H 17 0.00033 0.67850 117. RY*( 2) H 17 0.00003 2.35426 118. RY*( 3) H 17 0.00002 2.36621 119. RY*( 4) H 17 0.00000 2.91749 120. BD*( 1) N 1 - C 2 0.00869 0.25441 121. BD*( 1) N 1 - C 6 0.00869 0.25441 122. BD*( 1) N 1 - C 10 0.00869 0.25441 123. BD*( 1) N 1 - C 14 0.00869 0.25441 124. BD*( 1) C 2 - H 3 0.00243 0.45325 125. BD*( 1) C 2 - H 4 0.00243 0.45325 126. BD*( 1) C 2 - H 5 0.00243 0.45325 127. BD*( 1) C 6 - H 7 0.00243 0.45325 128. BD*( 1) C 6 - H 8 0.00243 0.45325 129. BD*( 1) C 6 - H 9 0.00243 0.45325 130. BD*( 1) C 10 - H 11 0.00243 0.45325 131. BD*( 1) C 10 - H 12 0.00243 0.45325 132. BD*( 1) C 10 - H 13 0.00243 0.45325 133. BD*( 1) C 14 - H 15 0.00243 0.45325 134. BD*( 1) C 14 - H 16 0.00243 0.45325 135. BD*( 1) C 14 - H 17 0.00243 0.45325 ------------------------------- Total Lewis 20.91540 ( 99.5971%) 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000111000 3 1 0.000000000 -0.000074823 -0.000032877 4 1 0.000064798 0.000037411 -0.000032877 5 1 -0.000064798 0.000037411 -0.000032877 6 6 0.000000000 -0.000104652 -0.000037000 7 1 0.000064798 0.000043467 -0.000024313 8 1 0.000000000 0.000006056 0.000081503 9 1 -0.000064798 0.000043467 -0.000024313 10 6 -0.000090631 0.000052326 -0.000037000 11 1 0.000005245 -0.000077851 -0.000024313 12 1 0.000005245 -0.000003028 0.000081503 13 1 0.000070043 0.000034383 -0.000024313 14 6 0.000090631 0.000052326 -0.000037000 15 1 -0.000070043 0.000034383 -0.000024313 16 1 -0.000005245 -0.000003028 0.000081503 17 1 -0.000005245 -0.000077851 -0.000024313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111000 RMS 0.000050378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080938 RMS 0.000031831 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.06398 0.06398 0.06398 Eigenvalues --- 0.06398 0.06398 0.06398 0.06398 0.06398 Eigenvalues --- 0.14384 0.14384 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 0.29575 Eigenvalues --- 0.29575 0.29575 0.29575 0.33707 0.33707 Eigenvalues --- 0.33707 0.33707 0.33707 0.33707 0.33707 Eigenvalues --- 0.33707 0.33707 0.33707 0.33707 0.33707 RFO step: Lambda=-2.59413028D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010246 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88819 0.00001 0.00000 0.00004 0.00004 2.88823 R2 2.88819 0.00001 0.00000 0.00004 0.00004 2.88823 R3 2.88819 0.00001 0.00000 0.00004 0.00004 2.88823 R4 2.88819 0.00001 0.00000 0.00004 0.00004 2.88823 R5 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R6 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R7 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R8 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R9 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R10 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R11 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R12 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R13 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R14 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R15 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 R16 2.07827 -0.00008 0.00000 -0.00024 -0.00024 2.07803 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A8 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A9 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A10 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A11 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A12 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A13 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A14 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A15 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A16 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A17 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A18 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A19 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A20 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A21 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A22 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A23 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A24 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A25 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A26 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A27 1.84570 -0.00001 0.00000 -0.00009 -0.00009 1.84561 A28 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A29 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 A30 1.97085 0.00001 0.00000 0.00007 0.00007 1.97092 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.297065D-07 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) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.7508 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.7508 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7508 -DE/DX = 0.0 ! ! A10 A(3,2,4) 112.9215 -DE/DX = 0.0 ! ! A11 A(3,2,5) 112.9215 -DE/DX = 0.0 ! ! A12 A(4,2,5) 112.9215 -DE/DX = 0.0 ! ! A13 A(1,6,7) 105.7508 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7508 -DE/DX = 0.0 ! ! A15 A(1,6,9) 105.7508 -DE/DX = 0.0 ! ! A16 A(7,6,8) 112.9215 -DE/DX = 0.0 ! ! A17 A(7,6,9) 112.9215 -DE/DX = 0.0 ! ! A18 A(8,6,9) 112.9215 -DE/DX = 0.0 ! ! A19 A(1,10,11) 105.7508 -DE/DX = 0.0 ! ! A20 A(1,10,12) 105.7508 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.7508 -DE/DX = 0.0 ! ! A22 A(11,10,12) 112.9215 -DE/DX = 0.0 ! ! A23 A(11,10,13) 112.9215 -DE/DX = 0.0 ! ! A24 A(12,10,13) 112.9215 -DE/DX = 0.0 ! ! A25 A(1,14,15) 105.7508 -DE/DX = 0.0 ! ! A26 A(1,14,16) 105.7508 -DE/DX = 0.0 ! ! A27 A(1,14,17) 105.7508 -DE/DX = 0.0 ! ! A28 A(15,14,16) 112.9215 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.9215 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.9215 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 180.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.528362 3 1 0 0.000000 1.058478 1.826899 4 1 0 -0.916669 -0.529239 1.826899 5 1 0 0.916669 -0.529239 1.826899 6 6 0 0.000000 -1.440954 -0.509454 7 1 0 -0.916669 -1.898830 -0.109995 8 1 0 0.000000 -1.369591 -1.606909 9 1 0 0.916669 -1.898830 -0.109995 10 6 0 -1.247903 0.720477 -0.509454 11 1 0 -1.186101 1.743274 -0.109995 12 1 0 -1.186101 0.684796 -1.606909 13 1 0 -2.102770 0.155556 -0.109995 14 6 0 1.247903 0.720477 -0.509454 15 1 0 2.102770 0.155556 -0.109995 16 1 0 1.186101 0.684796 -1.606909 17 1 0 1.186101 1.743274 -0.109995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528362 0.000000 3 H 2.111383 1.099773 0.000000 4 H 2.111383 1.099773 1.833338 0.000000 5 H 2.111383 1.099773 1.833338 1.833338 0.000000 6 C 1.528362 2.495805 3.421361 2.670216 2.670216 7 H 2.111383 2.670216 3.652056 2.372202 2.998078 8 H 2.111383 3.421361 4.205540 3.652056 3.652056 9 H 2.111383 2.670216 3.652056 2.998078 2.372202 10 C 1.528362 2.495805 2.670216 2.670216 3.421361 11 H 2.111383 2.670216 2.372202 2.998078 3.652056 12 H 2.111383 3.421361 3.652056 3.652056 4.205540 13 H 2.111383 2.670216 2.998078 2.372202 3.652056 14 C 1.528362 2.495805 2.670216 3.421361 2.670216 15 H 2.111383 2.670216 2.998078 3.652056 2.372202 16 H 2.111383 3.421361 3.652056 4.205540 3.652056 17 H 2.111383 2.670216 2.372202 3.652056 2.998078 6 7 8 9 10 6 C 0.000000 7 H 1.099773 0.000000 8 H 1.099773 1.833338 0.000000 9 H 1.099773 1.833338 1.833338 0.000000 10 C 2.495805 2.670216 2.670216 3.421361 0.000000 11 H 3.421361 3.652056 3.652056 4.205540 1.099773 12 H 2.670216 2.998078 2.372202 3.652056 1.099773 13 H 2.670216 2.372202 2.998078 3.652056 1.099773 14 C 2.495805 3.421361 2.670216 2.670216 2.495805 15 H 2.670216 3.652056 2.998078 2.372202 3.421361 16 H 2.670216 3.652056 2.372202 2.998078 2.670216 17 H 3.421361 4.205540 3.652056 3.652056 2.670216 11 12 13 14 15 11 H 0.000000 12 H 1.833338 0.000000 13 H 1.833338 1.833338 0.000000 14 C 2.670216 2.670216 3.421361 0.000000 15 H 3.652056 3.652056 4.205540 1.099773 0.000000 16 H 2.998078 2.372202 3.652056 1.099773 1.833338 17 H 2.372202 2.998078 3.652056 1.099773 1.833338 16 17 16 H 0.000000 17 H 1.833338 0.000000 Stoichiometry C4H12N(2) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.882400 0.882400 0.882400 3 1 0 1.486883 1.486883 0.190517 4 1 0 0.190517 1.486883 1.486883 5 1 0 1.486883 0.190517 1.486883 6 6 0 -0.882400 -0.882400 0.882400 7 1 0 -1.486883 -0.190517 1.486883 8 1 0 -1.486883 -1.486883 0.190517 9 1 0 -0.190517 -1.486883 1.486883 10 6 0 -0.882400 0.882400 -0.882400 11 1 0 -0.190517 1.486883 -1.486883 12 1 0 -1.486883 0.190517 -1.486883 13 1 0 -1.486883 1.486883 -0.190517 14 6 0 0.882400 -0.882400 -0.882400 15 1 0 1.486883 -1.486883 -0.190517 16 1 0 0.190517 -1.486883 -1.486883 17 1 0 1.486883 -0.190517 -1.486883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656703 4.5656703 4.5656703 1|1| IMPERIAL COLLEGE-SKCH-135-050|FOpt|UB3LYP|6-31G(d,p)|C4H12N1(2)|S G2317|22-May-2019|0||# opt ub3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine||[N(CH3)4]+ optimisation||0,2|N,0.,0.00000000 07,0.0000000014|C,0.000000001,0.0000000024,1.52836225|H,0.000000003,1. 05847827,1.82689942|H,-0.9166690685,-0.5292391293,1.8268994224|H,0.916 6690691,-0.5292391324,1.8268994212|C,-0.0000000028,-1.4409537467,-0.50 94540798|H,-0.9166690721,-1.8988303335,-0.1099950288|H,-0.0000000034,- 1.3695912031,-1.606909351|H,0.9166690655,-1.8988303366,-0.10999503|C,- 1.2479025495,0.7204768756,-0.5094540815|H,-1.1861007708,1.7432738708,- 0.1099950327|H,-1.1861007736,0.6847956019,-1.6069093525|H,-2.102769842 3,0.1555564715,-0.1099950303|C,1.2479025513,0.7204768714,-0.5094540831 |H,2.1027698427,0.1555564644,-0.1099950331|H,1.1861007738,0.6847955978 ,-1.6069093541|H,1.1861007766,1.7432738668,-0.1099950343||Version=EM64 W-G09RevD.01|State=2-A1|HF=-214.2477851|S2=0.751172|S2-1=0.|S2A=0.7500 01|RMSD=2.445e-009|RMSF=5.038e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0. ,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 16:58:47 2019.