Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ld2416\3rd year comp labs\NCH34_FREQ2_sym.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------ [N(CH3)4]+_sym_corrected ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.5094 H 0. 1.03144 1.86237 H -0.89325 -0.51572 1.86237 H 0.89325 -0.51572 1.86237 C 0. -1.42307 -0.50313 H -0.89325 -1.92776 -0.13457 H 0. -1.41204 -1.59324 H 0.89325 -1.92776 -0.13457 C -1.23242 0.71154 -0.50313 H -1.22287 1.73746 -0.13457 H -1.22287 0.70602 -1.59324 H -2.11612 0.1903 -0.13457 C 1.23242 0.71154 -0.50313 H 2.11612 0.1903 -0.13457 H 1.22287 0.70602 -1.59324 H 1.22287 1.73746 -0.13457 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0447 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0447 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8914 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0447 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8914 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8914 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0447 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0447 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8914 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0447 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8914 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8914 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0447 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0447 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8914 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0447 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8914 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8914 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0447 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0447 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8914 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0447 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8914 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8914 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -180.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 180.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 180.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -180.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 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 6 0 0.000000 0.000000 1.509399 2 1 0 0.000000 1.031436 1.862366 3 1 0 -0.893250 -0.515718 1.862366 4 1 0 0.893250 -0.515718 1.862366 5 6 0 0.000000 -1.423075 -0.503133 6 1 0 -0.893250 -1.927762 -0.134565 7 1 0 0.000000 -1.412044 -1.593236 8 1 0 0.893250 -1.927762 -0.134565 9 6 0 -1.232419 0.711537 -0.503133 10 1 0 -1.222866 1.737458 -0.134565 11 1 0 -1.222866 0.706022 -1.593236 12 1 0 -2.116116 0.190304 -0.134565 13 6 0 1.232419 0.711537 -0.503133 14 1 0 2.116116 0.190304 -0.134565 15 1 0 1.222866 0.706022 -1.593236 16 1 0 1.222866 1.737458 -0.134565 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090159 1.786500 0.000000 4 H 1.090159 1.786500 1.786500 0.000000 5 C 2.464838 3.408843 2.686406 2.686406 0.000000 6 H 2.686406 3.680012 2.445732 3.028727 1.090159 7 H 3.408843 4.232232 3.680012 3.680012 1.090159 8 H 2.686406 3.680012 3.028727 2.445732 1.090159 9 C 2.464838 2.686406 2.686406 3.408843 2.464838 10 H 2.686406 2.445732 3.028727 3.680012 3.408843 11 H 3.408843 3.680012 3.680012 4.232232 2.686406 12 H 2.686406 3.028727 2.445732 3.680012 2.686406 13 C 2.464838 2.686406 3.408843 2.686406 2.464838 14 H 2.686406 3.028727 3.680012 2.445732 2.686406 15 H 3.408843 3.680012 4.232232 3.680012 2.686406 16 H 2.686406 2.445732 3.680012 3.028727 3.408843 17 N 1.509399 2.128913 2.128913 2.128913 1.509399 6 7 8 9 10 6 H 0.000000 7 H 1.786500 0.000000 8 H 1.786500 1.786500 0.000000 9 C 2.686406 2.686406 3.408843 0.000000 10 H 3.680012 3.680012 4.232232 1.090159 0.000000 11 H 3.028727 2.445732 3.680012 1.090159 1.786500 12 H 2.445732 3.028727 3.680012 1.090159 1.786500 13 C 3.408843 2.686406 2.686406 2.464838 2.686406 14 H 3.680012 3.028727 2.445732 3.408843 3.680012 15 H 3.680012 2.445732 3.028727 2.686406 3.028727 16 H 4.232232 3.680012 3.680012 2.686406 2.445732 17 N 2.128913 2.128913 2.128913 1.509399 2.128913 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686406 3.408843 0.000000 14 H 3.680012 4.232232 1.090159 0.000000 15 H 2.445732 3.680012 1.090159 1.786500 0.000000 16 H 3.028727 3.680012 1.090159 1.786500 1.786500 17 N 2.128913 2.128913 1.509399 2.128913 2.128913 16 17 16 H 0.000000 17 N 2.128913 0.000000 Stoichiometry C4H12N(1+) 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 6 0 -0.871452 0.871452 0.871452 2 1 0 -1.496320 1.496320 0.233073 3 1 0 -1.496320 0.233073 1.496320 4 1 0 -0.233073 1.496320 1.496320 5 6 0 0.871452 -0.871452 0.871452 6 1 0 0.233073 -1.496320 1.496320 7 1 0 1.496320 -1.496320 0.233073 8 1 0 1.496320 -0.233073 1.496320 9 6 0 -0.871452 -0.871452 -0.871452 10 1 0 -1.496320 -0.233073 -1.496320 11 1 0 -0.233073 -1.496320 -1.496320 12 1 0 -1.496320 -1.496320 -0.233073 13 6 0 0.871452 0.871452 -0.871452 14 1 0 1.496320 1.496320 -0.233073 15 1 0 1.496320 0.233073 -1.496320 16 1 0 0.233073 1.496320 -1.496320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175684 4.6175684 4.6175684 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 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0928032078 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= 5.45D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) (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) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (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 of the initial guess is 1-A1. Keep R1 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(RB3LYP) = -214.181326705 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (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) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (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 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19648 -0.92557 -0.92557 -0.92557 -0.80747 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57935 -0.57935 Alpha occ. eigenvalues -- -0.57935 Alpha virt. eigenvalues -- -0.13305 -0.06862 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37129 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27496 1.27496 1.27496 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58815 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63900 1.63900 1.69271 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86856 1.86856 1.90598 1.91322 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92365 1.92365 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21821 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47242 2.47842 2.47842 2.47842 2.66410 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71269 2.71269 2.75279 Alpha virt. eigenvalues -- 2.75279 2.75279 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23326 3.32454 3.32454 3.96316 Alpha virt. eigenvalues -- 4.31131 4.33173 4.33173 4.33173 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64881 -10.41436 -10.41436 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0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60776 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52576 17 2S 0.28072 18 3PX 0.00421 19 3PY 0.00421 20 3PZ 0.00345 21 3 H 1S 0.52576 22 2S 0.28072 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52576 27 2S 0.28072 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60776 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52576 47 2S 0.28072 48 3PX 0.00345 49 3PY 0.00421 50 3PZ 0.00421 51 7 H 1S 0.52576 52 2S 0.28072 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28072 58 3PX 0.00421 59 3PY 0.00345 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60776 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52576 77 2S 0.28072 78 3PX 0.00421 79 3PY 0.00345 80 3PZ 0.00421 81 11 H 1S 0.52576 82 2S 0.28072 83 3PX 0.00345 84 3PY 0.00421 85 3PZ 0.00421 86 12 H 1S 0.52576 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60776 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52576 107 2S 0.28072 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52576 112 2S 0.28072 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52576 117 2S 0.28072 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88665 127 3PX 0.41437 128 3PY 0.41437 129 3PZ 0.41437 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928673 0.390120 0.390120 0.390120 -0.045904 -0.002990 2 H 0.390120 0.499868 -0.023036 -0.023036 0.003863 0.000011 3 H 0.390120 -0.023036 0.499868 -0.023036 -0.002990 0.003156 4 H 0.390120 -0.023036 -0.023036 0.499868 -0.002990 -0.000389 5 C -0.045904 0.003863 -0.002990 -0.002990 4.928673 0.390120 6 H -0.002990 0.000011 0.003156 -0.000389 0.390120 0.499868 7 H 0.003863 -0.000192 0.000011 0.000011 0.390120 -0.023036 8 H -0.002990 0.000011 -0.000389 0.003156 0.390120 -0.023036 9 C -0.045904 -0.002990 -0.002990 0.003863 -0.045904 -0.002990 10 H -0.002990 0.003156 -0.000389 0.000011 0.003863 0.000011 11 H 0.003863 0.000011 0.000011 -0.000192 -0.002990 -0.000389 12 H -0.002990 -0.000389 0.003156 0.000011 -0.002990 0.003156 13 C -0.045904 -0.002990 0.003863 -0.002990 -0.045904 0.003863 14 H -0.002990 -0.000389 0.000011 0.003156 -0.002990 0.000011 15 H 0.003863 0.000011 -0.000192 0.000011 -0.002990 0.000011 16 H -0.002990 0.003156 0.000011 -0.000389 0.003863 -0.000192 17 N 0.240672 -0.028835 -0.028835 -0.028835 0.240672 -0.028835 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045904 -0.002990 0.003863 -0.002990 2 H -0.000192 0.000011 -0.002990 0.003156 0.000011 -0.000389 3 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003156 4 H 0.000011 0.003156 0.003863 0.000011 -0.000192 0.000011 5 C 0.390120 0.390120 -0.045904 0.003863 -0.002990 -0.002990 6 H -0.023036 -0.023036 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499868 -0.023036 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023036 0.499868 0.003863 -0.000192 0.000011 0.000011 9 C -0.002990 0.003863 4.928673 0.390120 0.390120 0.390120 10 H 0.000011 -0.000192 0.390120 0.499868 -0.023036 -0.023036 11 H 0.003156 0.000011 0.390120 -0.023036 0.499868 -0.023036 12 H -0.000389 0.000011 0.390120 -0.023036 -0.023036 0.499868 13 C -0.002990 -0.002990 -0.045904 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003156 0.003863 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002990 0.003156 -0.000389 0.000011 17 N -0.028835 -0.028835 0.240672 -0.028835 -0.028835 -0.028835 13 14 15 16 17 1 C -0.045904 -0.002990 0.003863 -0.002990 0.240672 2 H -0.002990 -0.000389 0.000011 0.003156 -0.028835 3 H 0.003863 0.000011 -0.000192 0.000011 -0.028835 4 H -0.002990 0.003156 0.000011 -0.000389 -0.028835 5 C -0.045904 -0.002990 -0.002990 0.003863 0.240672 6 H 0.003863 0.000011 0.000011 -0.000192 -0.028835 7 H -0.002990 -0.000389 0.003156 0.000011 -0.028835 8 H -0.002990 0.003156 -0.000389 0.000011 -0.028835 9 C -0.045904 0.003863 -0.002990 -0.002990 0.240672 10 H -0.002990 0.000011 -0.000389 0.003156 -0.028835 11 H -0.002990 0.000011 0.003156 -0.000389 -0.028835 12 H 0.003863 -0.000192 0.000011 0.000011 -0.028835 13 C 4.928673 0.390120 0.390120 0.390120 0.240672 14 H 0.390120 0.499868 -0.023036 -0.023036 -0.028835 15 H 0.390120 -0.023036 0.499868 -0.023036 -0.028835 16 H 0.390120 -0.023036 -0.023036 0.499868 -0.028835 17 N 0.240672 -0.028835 -0.028835 -0.028835 6.780626 Mulliken charges: 1 1 C -0.195642 2 H 0.181655 3 H 0.181655 4 H 0.181655 5 C -0.195642 6 H 0.181655 7 H 0.181655 8 H 0.181655 9 C -0.195642 10 H 0.181655 11 H 0.181655 12 H 0.181655 13 C -0.195642 14 H 0.181655 15 H 0.181655 16 H 0.181655 17 N -0.397290 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349323 5 C 0.349323 9 C 0.349323 13 C 0.349323 17 N -0.397290 Electronic spatial extent (au): = 447.1104 Charge= 1.0000 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= -25.8374 YY= -25.8374 ZZ= -25.8374 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= -0.9866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0847 YYYY= -181.0847 ZZZZ= -181.0847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9800 XXZZ= -53.9800 YYZZ= -53.9800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130928032078D+02 E-N=-9.116457792350D+02 KE= 2.120119156437D+02 Symmetry A KE= 8.621753131083D+01 Symmetry B1 KE= 4.193146144430D+01 Symmetry B2 KE= 4.193146144430D+01 Symmetry B3 KE= 4.193146144430D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648808 21.960532 2 (T2)--O -10.414355 15.884878 3 (T2)--O -10.414355 15.884878 4 (T2)--O -10.414355 15.884878 5 (A1)--O -10.414337 15.880948 6 (A1)--O -1.196477 1.779448 7 (T2)--O -0.925568 1.425095 8 (T2)--O -0.925568 1.425095 9 (T2)--O -0.925568 1.425095 10 (A1)--O -0.807470 1.477462 11 (T2)--O -0.698979 1.209804 12 (T2)--O -0.698979 1.209804 13 (T2)--O -0.698979 1.209804 14 (E)--O -0.622474 1.005188 15 (E)--O -0.622474 1.005188 16 (T1)--O -0.580342 1.123521 17 (T1)--O -0.580342 1.123521 18 (T1)--O -0.580342 1.123521 19 (T2)--O -0.579346 1.322433 20 (T2)--O -0.579346 1.322433 21 (T2)--O -0.579346 1.322433 22 (A1)--V -0.133047 1.097695 23 (A1)--V -0.068620 1.893834 24 (T2)--V -0.066619 1.237069 25 (T2)--V -0.066619 1.237069 26 (T2)--V -0.066619 1.237069 27 (T2)--V -0.026317 1.422664 28 (T2)--V -0.026317 1.422664 29 (T2)--V -0.026317 1.422664 30 (E)--V -0.011633 0.925511 31 (E)--V -0.011633 0.925511 32 (T2)--V -0.004261 1.250818 33 (T2)--V -0.004261 1.250818 34 (T2)--V -0.004261 1.250818 35 (T1)--V 0.038874 1.082433 36 (T1)--V 0.038874 1.082433 37 (T1)--V 0.038874 1.082433 38 (T2)--V 0.291603 1.860700 39 (T2)--V 0.291603 1.860700 40 (T2)--V 0.291603 1.860700 41 (E)--V 0.296751 1.612309 42 (E)--V 0.296751 1.612309 43 (A1)--V 0.371286 2.562423 44 (T2)--V 0.448418 1.799509 45 (T2)--V 0.448418 1.799509 46 (T2)--V 0.448418 1.799509 47 (T2)--V 0.548207 2.690497 48 (T2)--V 0.548207 2.690497 49 (T2)--V 0.548207 2.690497 50 (T1)--V 0.624802 2.184688 51 (T1)--V 0.624802 2.184688 52 (T1)--V 0.624802 2.184688 53 (T1)--V 0.678521 2.038858 54 (T1)--V 0.678521 2.038858 55 (T1)--V 0.678521 2.038858 56 (A1)--V 0.679642 2.464869 57 (A1)--V 0.729964 2.008835 58 (T2)--V 0.731150 2.542637 59 (T2)--V 0.731150 2.542637 60 (T2)--V 0.731150 2.542637 61 (E)--V 0.738233 2.409602 62 (E)--V 0.738233 2.409602 63 (T2)--V 0.779159 2.515058 64 (T2)--V 0.779159 2.515058 65 (T2)--V 0.779159 2.515058 66 (E)--V 1.035895 2.366886 67 (E)--V 1.035895 2.366886 68 (T2)--V 1.274963 2.475873 69 (T2)--V 1.274963 2.475873 70 (T2)--V 1.274963 2.475873 71 (T1)--V 1.302862 2.559941 72 (T1)--V 1.302862 2.559941 73 (T1)--V 1.302862 2.559941 74 (A1)--V 1.588153 3.270498 75 (T2)--V 1.618812 3.118162 76 (T2)--V 1.618812 3.118162 77 (T2)--V 1.618812 3.118162 78 (E)--V 1.639003 2.948498 79 (E)--V 1.639003 2.948498 80 (T2)--V 1.692714 3.372809 81 (T2)--V 1.692714 3.372809 82 (T2)--V 1.692714 3.372809 83 (T1)--V 1.822270 2.892480 84 (T1)--V 1.822270 2.892480 85 (T1)--V 1.822270 2.892480 86 (A2)--V 1.836605 2.834268 87 (T2)--V 1.868556 3.234775 88 (T2)--V 1.868556 3.234775 89 (T2)--V 1.868556 3.234775 90 (A1)--V 1.905977 3.698818 91 (T1)--V 1.913221 3.202574 92 (T1)--V 1.913221 3.202574 93 (T1)--V 1.913221 3.202574 94 (E)--V 1.923649 3.138802 95 (E)--V 1.923649 3.138802 96 (T2)--V 2.104957 3.465604 97 (T2)--V 2.104957 3.465604 98 (T2)--V 2.104957 3.465604 99 (T1)--V 2.218211 3.347335 100 (T1)--V 2.218211 3.347335 101 (T1)--V 2.218211 3.347335 102 (E)--V 2.407210 3.679689 103 (E)--V 2.407210 3.679689 104 (T2)--V 2.441425 3.628061 105 (T2)--V 2.441425 3.628061 106 (T2)--V 2.441425 3.628061 107 (A1)--V 2.472416 3.568756 108 (T2)--V 2.478423 3.769033 109 (T2)--V 2.478423 3.769033 110 (T2)--V 2.478423 3.769033 111 (T1)--V 2.664099 3.788474 112 (T1)--V 2.664099 3.788474 113 (T1)--V 2.664099 3.788474 114 (E)--V 2.712685 4.020655 115 (E)--V 2.712685 4.020655 116 (T2)--V 2.752791 4.201871 117 (T2)--V 2.752791 4.201871 118 (T2)--V 2.752791 4.201871 119 (A1)--V 2.959843 4.909519 120 (T2)--V 3.037610 4.951406 121 (T2)--V 3.037610 4.951406 122 (T2)--V 3.037610 4.951406 123 (T1)--V 3.205255 5.056665 124 (T1)--V 3.205255 5.056665 125 (T1)--V 3.205255 5.056665 126 (T2)--V 3.233263 5.099112 127 (T2)--V 3.233263 5.099112 128 (T2)--V 3.233263 5.099112 129 (E)--V 3.324540 5.147215 130 (E)--V 3.324540 5.147215 131 (A1)--V 3.963165 10.541439 132 (A1)--V 4.311306 10.095443 133 (T2)--V 4.331726 10.115446 134 (T2)--V 4.331726 10.115446 135 (T2)--V 4.331726 10.115446 Total kinetic energy from orbitals= 2.120119156437D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+_sym_corrected Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11515 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10832 4 C 1 S Ryd( 4S) 0.00001 4.13170 5 C 1 px Val( 2p) 1.11811 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11811 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11811 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26507 12 C 1 dxz Ryd( 3d) 0.00114 2.26507 13 C 1 dyz Ryd( 3d) 0.00114 2.26507 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85425 15 C 1 dz2 Ryd( 3d) 0.00017 1.85425 16 H 2 S Val( 1S) 0.72992 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37460 19 H 2 py Ryd( 2p) 0.00019 2.37460 20 H 2 pz Ryd( 2p) 0.00012 2.35338 21 H 3 S Val( 1S) 0.72992 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37460 24 H 3 py Ryd( 2p) 0.00012 2.35338 25 H 3 pz Ryd( 2p) 0.00019 2.37460 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00012 2.35338 29 H 4 py Ryd( 2p) 0.00019 2.37460 30 H 4 pz Ryd( 2p) 0.00019 2.37460 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11515 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10832 34 C 5 S Ryd( 4S) 0.00001 4.13170 35 C 5 px Val( 2p) 1.11811 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11811 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11811 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26507 42 C 5 dxz Ryd( 3d) 0.00114 2.26507 43 C 5 dyz Ryd( 3d) 0.00114 2.26507 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85425 45 C 5 dz2 Ryd( 3d) 0.00017 1.85425 46 H 6 S Val( 1S) 0.72992 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00012 2.35338 49 H 6 py Ryd( 2p) 0.00019 2.37460 50 H 6 pz Ryd( 2p) 0.00019 2.37460 51 H 7 S Val( 1S) 0.72992 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37460 54 H 7 py Ryd( 2p) 0.00019 2.37460 55 H 7 pz Ryd( 2p) 0.00012 2.35338 56 H 8 S Val( 1S) 0.72992 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00019 2.37460 59 H 8 py Ryd( 2p) 0.00012 2.35338 60 H 8 pz Ryd( 2p) 0.00019 2.37460 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11515 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10832 64 C 9 S Ryd( 4S) 0.00001 4.13170 65 C 9 px Val( 2p) 1.11811 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11811 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11811 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26507 72 C 9 dxz Ryd( 3d) 0.00114 2.26507 73 C 9 dyz Ryd( 3d) 0.00114 2.26507 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85425 75 C 9 dz2 Ryd( 3d) 0.00017 1.85425 76 H 10 S Val( 1S) 0.72992 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00019 2.37460 79 H 10 py Ryd( 2p) 0.00012 2.35338 80 H 10 pz Ryd( 2p) 0.00019 2.37460 81 H 11 S Val( 1S) 0.72992 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00012 2.35338 84 H 11 py Ryd( 2p) 0.00019 2.37460 85 H 11 pz Ryd( 2p) 0.00019 2.37460 86 H 12 S Val( 1S) 0.72992 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37460 89 H 12 py Ryd( 2p) 0.00019 2.37460 90 H 12 pz Ryd( 2p) 0.00012 2.35338 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11515 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10832 94 C 13 S Ryd( 4S) 0.00001 4.13170 95 C 13 px Val( 2p) 1.11811 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11811 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11811 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26507 102 C 13 dxz Ryd( 3d) 0.00114 2.26507 103 C 13 dyz Ryd( 3d) 0.00114 2.26507 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85425 105 C 13 dz2 Ryd( 3d) 0.00017 1.85425 106 H 14 S Val( 1S) 0.72992 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37460 109 H 14 py Ryd( 2p) 0.00019 2.37460 110 H 14 pz Ryd( 2p) 0.00012 2.35338 111 H 15 S Val( 1S) 0.72992 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00019 2.37460 114 H 15 py Ryd( 2p) 0.00012 2.35338 115 H 15 pz Ryd( 2p) 0.00019 2.37460 116 H 16 S Val( 1S) 0.72992 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00012 2.35338 119 H 16 py Ryd( 2p) 0.00019 2.37460 120 H 16 pz Ryd( 2p) 0.00019 2.37460 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25375 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57255 124 N 17 S Ryd( 4S) 0.00000 3.84436 125 N 17 px Val( 2p) 1.34533 -0.49711 126 N 17 px Ryd( 3p) 0.00024 0.77512 127 N 17 py Val( 2p) 1.34533 -0.49711 128 N 17 py Ryd( 3p) 0.00024 0.77512 129 N 17 pz Val( 2p) 1.34533 -0.49711 130 N 17 pz Ryd( 3p) 0.00024 0.77512 131 N 17 dxy Ryd( 3d) 0.00106 2.14135 132 N 17 dxz Ryd( 3d) 0.00106 2.14135 133 N 17 dyz Ryd( 3d) 0.00106 2.14135 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71279 135 N 17 dz2 Ryd( 3d) 0.00070 1.71279 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48344 1.99947 4.46948 0.01449 6.48344 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48344 1.99947 4.46948 0.01449 6.48344 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48344 1.99947 4.46948 0.01449 6.48344 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48344 1.99947 4.46948 0.01449 6.48344 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29515 1.99950 5.28974 0.00591 7.29515 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12718 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 -0.0101 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 -0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 -0.0101 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 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 18. (1.99946) CR ( 1) C 5 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. (1.99946) CR ( 1) C 9 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. (1.99946) CR ( 1) C 13 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. (1.99950) CR ( 1) N 17 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 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 -0.0031 -0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 -0.2009 0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 -0.0253 0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 0.0195 -0.4485 0.0195 -0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 -0.0201 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0201 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 0.0294 0.0294 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 0.0031 -0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 -0.2009 -0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 -0.0253 0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 -0.0195 0.4485 0.0195 -0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 -0.0294 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 -0.0201 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0201 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 -0.0031 -0.1724 0.1755 -0.1957 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 -0.2009 0.1031 0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 0.0253 -0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0195 0.4485 -0.0195 0.4485 -0.0195 0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0201 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0201 -0.0294 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 0.0201 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 0.0031 -0.1724 0.1755 0.1957 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 -0.2009 -0.1031 -0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 0.0253 -0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 0.0195 -0.4485 0.0195 -0.4485 -0.0195 0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 0.0201 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0201 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0201 0.0294 -0.0294 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 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 111. (0.00070) RY*( 2) N 17 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 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 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 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.68%)d16.61( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0200 0.2374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.68%)d16.61( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2374 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.68%)d16.61( 94.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2374 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 -0.2374 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2374 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 -0.2374 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 0.0101 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 -0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 0.0146 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 -0.5129 -0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 0.4999 -0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 -0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 -0.5129 -0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 0.4999 -0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 -0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 0.5129 0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 -0.4999 0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 0.0101 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 -0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 -0.0146 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 0.5129 0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 -0.4999 0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71142 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90691 45(v),125(v),129(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90691 23(v),120(v),128(v),134(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90691 89(v),122(v),126(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90691 67(v),121(v),124(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69105 23. RY*( 2) C 1 0.00304 0.69105 24. RY*( 3) C 1 0.00145 0.91436 25. RY*( 4) C 1 0.00027 0.83223 26. RY*( 5) C 1 0.00001 2.16127 27. RY*( 6) C 1 0.00001 2.16118 28. RY*( 7) C 1 0.00001 2.15990 29. RY*( 8) C 1 0.00001 1.83153 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00000 3.88489 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17031 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17031 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17031 42. RY*( 3) H 4 0.00005 2.15983 43. RY*( 4) H 4 0.00000 2.77213 44. RY*( 1) C 5 0.00304 0.69105 45. RY*( 2) C 5 0.00304 0.69105 46. RY*( 3) C 5 0.00145 0.91436 47. RY*( 4) C 5 0.00027 0.83223 48. RY*( 5) C 5 0.00001 2.16127 49. RY*( 6) C 5 0.00001 2.16118 50. RY*( 7) C 5 0.00001 2.15990 51. RY*( 8) C 5 0.00001 1.83153 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00000 3.88489 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17031 56. RY*( 3) H 6 0.00005 2.15983 57. RY*( 4) H 6 0.00000 2.77213 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15983 61. RY*( 4) H 7 0.00000 2.77213 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17031 64. RY*( 3) H 8 0.00005 2.15983 65. RY*( 4) H 8 0.00000 2.77213 66. RY*( 1) C 9 0.00304 0.69105 67. RY*( 2) C 9 0.00304 0.69105 68. RY*( 3) C 9 0.00145 0.91436 69. RY*( 4) C 9 0.00027 0.83223 70. RY*( 5) C 9 0.00001 2.16127 71. RY*( 6) C 9 0.00001 2.16118 72. RY*( 7) C 9 0.00001 2.15990 73. RY*( 8) C 9 0.00001 1.83153 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00000 3.88489 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17031 78. RY*( 3) H 10 0.00005 2.15983 79. RY*( 4) H 10 0.00000 2.77213 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17031 82. RY*( 3) H 11 0.00005 2.15983 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17031 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77213 88. RY*( 1) C 13 0.00304 0.69105 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91436 91. RY*( 4) C 13 0.00027 0.83223 92. RY*( 5) C 13 0.00001 2.16127 93. RY*( 6) C 13 0.00001 2.16118 94. RY*( 7) C 13 0.00001 2.15990 95. RY*( 8) C 13 0.00001 1.83153 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00000 3.88489 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17031 100. RY*( 3) H 14 0.00005 2.15983 101. RY*( 4) H 14 0.00000 2.77213 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17031 104. RY*( 3) H 15 0.00005 2.15983 105. RY*( 4) H 15 0.00000 2.77213 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17031 108. RY*( 3) H 16 0.00005 2.15983 109. RY*( 4) H 16 0.00000 2.77213 110. RY*( 1) N 17 0.00070 1.71279 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57225 113. RY*( 4) N 17 0.00058 2.12495 114. RY*( 5) N 17 0.00058 2.12495 115. RY*( 6) N 17 0.00058 2.12495 116. RY*( 7) N 17 0.00022 0.78925 117. RY*( 8) N 17 0.00022 0.78925 118. RY*( 9) N 17 0.00022 0.78925 119. RY*( 10) N 17 0.00000 3.84436 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27783 123. BD*( 1) C 1 - N 17 0.01804 0.06157 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01804 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01804 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01804 0.06157 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12718 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000020320 2 1 0.000000000 -0.000057582 0.000040938 3 1 0.000049868 0.000028791 0.000040938 4 1 -0.000049868 0.000028791 0.000040938 5 6 0.000000000 0.000019158 0.000006773 6 1 0.000049868 -0.000029000 -0.000040791 7 1 0.000000000 -0.000057791 0.000040643 8 1 -0.000049868 -0.000029000 -0.000040791 9 6 0.000016591 -0.000009579 0.000006773 10 1 -0.000050049 -0.000028687 -0.000040791 11 1 -0.000050049 0.000028896 0.000040643 12 1 -0.000000181 0.000057687 -0.000040791 13 6 -0.000016591 -0.000009579 0.000006773 14 1 0.000000181 0.000057687 -0.000040791 15 1 0.000050049 0.000028896 0.000040643 16 1 0.000050049 -0.000028687 -0.000040791 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057791 RMS 0.000034740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102494 RMS 0.000042496 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 --- 0.00245 0.00245 0.00245 0.00245 0.04746 Eigenvalues --- 0.04746 0.04746 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14391 0.14391 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 0.31411 Eigenvalues --- 0.31411 0.31411 0.31411 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda=-7.27843751D-07 EMin= 2.44642963D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042176 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R2 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R3 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R4 2.85235 0.00010 0.00000 0.00033 0.00033 2.85268 R5 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R6 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R7 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R8 2.85235 0.00010 0.00000 0.00033 0.00033 2.85268 R9 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R10 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R11 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R12 2.85235 0.00010 0.00000 0.00033 0.00033 2.85268 R13 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R14 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R15 2.06010 -0.00004 0.00000 -0.00012 -0.00012 2.05998 R16 2.85235 0.00010 0.00000 0.00033 0.00033 2.85268 A1 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A2 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A3 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A4 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A5 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A6 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A7 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A8 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A9 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A10 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A11 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A12 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A13 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A14 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A15 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A16 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A17 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A18 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A19 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A20 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A21 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A22 1.92064 -0.00006 0.00000 -0.00037 -0.00037 1.92027 A23 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A24 1.90051 0.00006 0.00000 0.00038 0.00038 1.90089 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-3.639219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.0447 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 110.0447 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 108.8914 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 110.0447 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 108.8914 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 108.8914 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 110.0447 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 110.0447 -DE/DX = -0.0001 ! ! A9 A(6,5,17) 108.8914 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0447 -DE/DX = -0.0001 ! ! A11 A(7,5,17) 108.8914 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 108.8914 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0447 -DE/DX = -0.0001 ! ! A14 A(10,9,12) 110.0447 -DE/DX = -0.0001 ! ! A15 A(10,9,17) 108.8914 -DE/DX = 0.0001 ! ! A16 A(11,9,12) 110.0447 -DE/DX = -0.0001 ! ! A17 A(11,9,17) 108.8914 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 108.8914 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 110.0447 -DE/DX = -0.0001 ! ! A20 A(14,13,16) 110.0447 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 108.8914 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0447 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 108.8914 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 108.8914 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 180.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509399 2 1 0 0.000000 1.031436 1.862366 3 1 0 -0.893250 -0.515718 1.862366 4 1 0 0.893250 -0.515718 1.862366 5 6 0 0.000000 -1.423075 -0.503133 6 1 0 -0.893250 -1.927762 -0.134565 7 1 0 0.000000 -1.412044 -1.593236 8 1 0 0.893250 -1.927762 -0.134565 9 6 0 -1.232419 0.711537 -0.503133 10 1 0 -1.222866 1.737458 -0.134565 11 1 0 -1.222866 0.706022 -1.593236 12 1 0 -2.116116 0.190304 -0.134565 13 6 0 1.232419 0.711537 -0.503133 14 1 0 2.116116 0.190304 -0.134565 15 1 0 1.222866 0.706022 -1.593236 16 1 0 1.222866 1.737458 -0.134565 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090159 1.786500 0.000000 4 H 1.090159 1.786500 1.786500 0.000000 5 C 2.464838 3.408843 2.686406 2.686406 0.000000 6 H 2.686406 3.680012 2.445732 3.028727 1.090159 7 H 3.408843 4.232232 3.680012 3.680012 1.090159 8 H 2.686406 3.680012 3.028727 2.445732 1.090159 9 C 2.464838 2.686406 2.686406 3.408843 2.464838 10 H 2.686406 2.445732 3.028727 3.680012 3.408843 11 H 3.408843 3.680012 3.680012 4.232232 2.686406 12 H 2.686406 3.028727 2.445732 3.680012 2.686406 13 C 2.464838 2.686406 3.408843 2.686406 2.464838 14 H 2.686406 3.028727 3.680012 2.445732 2.686406 15 H 3.408843 3.680012 4.232232 3.680012 2.686406 16 H 2.686406 2.445732 3.680012 3.028727 3.408843 17 N 1.509399 2.128913 2.128913 2.128913 1.509399 6 7 8 9 10 6 H 0.000000 7 H 1.786500 0.000000 8 H 1.786500 1.786500 0.000000 9 C 2.686406 2.686406 3.408843 0.000000 10 H 3.680012 3.680012 4.232232 1.090159 0.000000 11 H 3.028727 2.445732 3.680012 1.090159 1.786500 12 H 2.445732 3.028727 3.680012 1.090159 1.786500 13 C 3.408843 2.686406 2.686406 2.464838 2.686406 14 H 3.680012 3.028727 2.445732 3.408843 3.680012 15 H 3.680012 2.445732 3.028727 2.686406 3.028727 16 H 4.232232 3.680012 3.680012 2.686406 2.445732 17 N 2.128913 2.128913 2.128913 1.509399 2.128913 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686406 3.408843 0.000000 14 H 3.680012 4.232232 1.090159 0.000000 15 H 2.445732 3.680012 1.090159 1.786500 0.000000 16 H 3.028727 3.680012 1.090159 1.786500 1.786500 17 N 2.128913 2.128913 1.509399 2.128913 2.128913 16 17 16 H 0.000000 17 N 2.128913 0.000000 Stoichiometry C4H12N(1+) 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 6 0 0.871452 0.871452 0.871452 2 1 0 1.496320 1.496320 0.233073 3 1 0 0.233073 1.496320 1.496320 4 1 0 1.496320 0.233073 1.496320 5 6 0 -0.871452 -0.871452 0.871452 6 1 0 -1.496320 -0.233073 1.496320 7 1 0 -1.496320 -1.496320 0.233073 8 1 0 -0.233073 -1.496320 1.496320 9 6 0 -0.871452 0.871452 -0.871452 10 1 0 -0.233073 1.496320 -1.496320 11 1 0 -1.496320 0.233073 -1.496320 12 1 0 -1.496320 1.496320 -0.233073 13 6 0 0.871452 -0.871452 -0.871452 14 1 0 1.496320 -1.496320 -0.233073 15 1 0 0.233073 -1.496320 -1.496320 16 1 0 1.496320 -0.233073 -1.496320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175684 4.6175684 4.6175684 1|1| IMPERIAL COLLEGE-SKCH-135-031|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| LD2416|09-May-2019|0||# opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||[N(CH3)4]+_sym_corrected||1,1|C,0.0000000016,0.0000000031,1.5 0939887|H,0.0000000007,1.03143643,1.86236642|H,-0.8932501449,-0.515718 2103,1.8623664241|H,0.89325015,-0.5157182082,1.8623664223|C,0.00000000 11,-1.4230749043,-0.5031329556|H,-0.8932501453,-1.9277619752,-0.134565 0101|H,0.,-1.4120437641,-1.5932363947|H,0.8932501495,-1.9277619731,-0. 134565012|C,-1.2324190191,0.7115374492,-0.5031329587|H,-1.2228657703,1 .7374583048,-0.1345650174|H,-1.2228657706,0.7060218757,-1.5932363978|H ,-2.1161159159,0.1903036646,-0.1345650133|C,1.2324190164,0.711537452,- 0.5031329613|H,2.1161159152,0.1903036695,-0.1345650176|H,1.2228657656, 0.7060218785,-1.5932364003|H,1.2228657659,1.7374583077,-0.1345650199|N ,0.,0.,-0.0000000014||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1813 267|RMSD=2.162e-009|RMSF=3.474e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0 .,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:32:19 2019.