Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2224. 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 21-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ds3817\Comp_Lab\3rdyearlab\ds3817_[N(CH3)4]+_opt+freq_ 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- [N(CH3)4]+ Opt+Freq ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.54 H 0. 1.00881 1.89667 H -0.87365 -0.5044 1.89667 H 0.87365 -0.5044 1.89667 C 0. -1.45193 -0.51333 H -0.87365 -1.95633 -0.15667 H 0. -1.45193 -1.58333 H 0.87365 -1.95633 -0.15667 C 1.2574 0.72596 -0.51333 H 1.2574 0.72596 -1.58333 H 1.2574 1.73477 -0.15667 H 2.13106 0.22156 -0.15667 C -1.2574 0.72596 -0.51333 H -2.13106 0.22156 -0.15667 H -1.2574 1.73477 -0.15667 H -1.2574 0.72596 -1.58333 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 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) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0 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) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 180.0 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) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 180.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0 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 1.540000 2 1 0 0.000000 1.008806 1.896666 3 1 0 -0.873651 -0.504403 1.896666 4 1 0 0.873651 -0.504403 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 -0.873651 -1.956328 -0.156667 7 1 0 0.000000 -1.451926 -1.583333 8 1 0 0.873651 -1.956328 -0.156667 9 6 0 1.257405 0.725963 -0.513333 10 1 0 1.257404 0.725963 -1.583333 11 1 0 1.257404 1.734769 -0.156667 12 1 0 2.131056 0.221560 -0.156667 13 6 0 -1.257405 0.725963 -0.513333 14 1 0 -2.131056 0.221560 -0.156667 15 1 0 -1.257404 1.734769 -0.156667 16 1 0 -1.257404 0.725963 -1.583333 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 3.444314 2.732977 2.732977 0.000000 6 H 2.732977 3.710992 2.514809 3.062243 1.070000 7 H 3.444314 4.262112 3.710992 3.710992 1.070000 8 H 2.732977 3.710992 3.062243 2.514809 1.070000 9 C 2.514810 2.732977 3.444314 2.732977 2.514810 10 H 3.444314 3.710992 4.262112 3.710992 2.732977 11 H 2.732977 2.514809 3.710992 3.062243 3.444314 12 H 2.732977 3.062243 3.710992 2.514809 2.732977 13 C 2.514810 2.732977 2.732977 3.444314 2.514810 14 H 2.732977 3.062243 2.514809 3.710992 2.732977 15 H 2.732977 2.514809 3.062243 3.710992 3.444314 16 H 3.444314 3.710992 3.710992 4.262112 2.732977 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.732977 2.732977 0.000000 10 H 3.710992 2.514809 3.062243 1.070000 0.000000 11 H 4.262112 3.710992 3.710992 1.070000 1.747303 12 H 3.710992 3.062243 2.514809 1.070000 1.747303 13 C 2.732977 2.732977 3.444314 2.514810 2.732977 14 H 2.514809 3.062243 3.710992 3.444314 3.710992 15 H 3.710992 3.710992 4.262112 2.732977 3.062243 16 H 3.062243 2.514809 3.710992 2.732977 2.514809 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732977 3.444314 0.000000 14 H 3.710992 4.262112 1.070000 0.000000 15 H 2.514809 3.710992 1.070000 1.747303 0.000000 16 H 3.062243 3.710992 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 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 0.889119 0.889119 0.889119 2 1 0 1.506884 1.506884 0.271354 3 1 0 0.271354 1.506884 1.506884 4 1 0 1.506884 0.271354 1.506884 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506884 -0.271354 1.506884 7 1 0 -1.506884 -1.506884 0.271354 8 1 0 -0.271354 -1.506884 1.506884 9 6 0 0.889119 -0.889119 -0.889119 10 1 0 0.271354 -1.506884 -1.506884 11 1 0 1.506884 -0.271354 -1.506884 12 1 0 1.506884 -1.506884 -0.271354 13 6 0 -0.889119 0.889119 -0.889119 14 1 0 -1.506884 1.506884 -0.271354 15 1 0 -0.271354 1.506884 -1.506884 16 1 0 -1.506884 0.271354 -1.506884 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684117 4.4684117 4.4684117 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 210.8242919709 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= 5.60D-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: 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) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (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) = -214.175565549 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0096 ********************************************************************** 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) (E) (E) (T1) (T1) (T1) (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 -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40917 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68890 Alpha virt. eigenvalues -- 0.73890 0.74433 0.74433 0.74433 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25416 1.25416 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56838 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66321 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64892 -10.40918 -10.40918 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-0.00007 -0.00001 21 3 H 1S -0.00001 -0.00006 -0.00006 0.00013 -0.00015 22 2S -0.00003 0.00102 0.00102 0.00203 0.00115 23 3PX 0.00002 -0.00007 -0.00007 -0.00010 -0.00001 24 3PY 0.00003 -0.00002 0.00009 0.00001 0.00003 25 3PZ 0.00003 0.00009 -0.00002 0.00001 0.00003 26 4 H 1S -0.00001 0.00013 -0.00006 -0.00006 -0.00015 27 2S -0.00003 0.00203 0.00102 0.00102 0.00115 28 3PX 0.00003 0.00001 0.00009 -0.00002 0.00003 29 3PY 0.00002 -0.00010 -0.00007 -0.00007 -0.00001 30 3PZ 0.00003 0.00001 -0.00002 0.00009 0.00003 31 5 C 1S -0.00001 -0.49651 0.49651 -0.49651 0.49636 32 2S -0.00005 -0.02520 0.02520 -0.02520 0.02446 33 2PX 0.00014 -0.00018 0.00018 -0.00034 0.00017 34 2PY 0.00014 -0.00034 0.00018 -0.00018 0.00017 35 2PZ -0.00014 0.00018 -0.00034 0.00018 -0.00017 36 3S -0.00019 0.00867 -0.00867 0.00867 -0.00580 37 3PX -0.00004 -0.00004 0.00004 0.00146 0.00019 38 3PY -0.00004 0.00146 0.00004 -0.00004 0.00019 39 3PZ 0.00004 0.00004 0.00146 0.00004 -0.00019 40 4XX 0.00010 0.00440 -0.00440 0.00448 -0.00463 41 4YY 0.00010 0.00448 -0.00440 0.00440 -0.00463 42 4ZZ 0.00010 0.00440 -0.00448 0.00440 -0.00463 43 4XY 0.00010 0.00008 0.00001 0.00008 -0.00001 44 4XZ -0.00010 0.00001 0.00008 -0.00008 0.00001 45 4YZ -0.00010 -0.00008 0.00008 0.00001 0.00001 46 6 H 1S -0.00001 -0.00013 -0.00006 0.00006 -0.00015 47 2S -0.00003 -0.00203 0.00102 -0.00102 0.00115 48 3PX -0.00003 0.00001 -0.00009 -0.00002 -0.00003 49 3PY -0.00002 -0.00010 0.00007 -0.00007 0.00001 50 3PZ 0.00003 -0.00001 -0.00002 -0.00009 0.00003 51 7 H 1S -0.00001 0.00006 0.00013 0.00006 -0.00015 52 2S -0.00003 -0.00102 0.00203 -0.00102 0.00115 53 3PX -0.00003 0.00009 -0.00001 -0.00002 -0.00003 54 3PY -0.00003 -0.00002 -0.00001 0.00009 -0.00003 55 3PZ 0.00002 0.00007 -0.00010 0.00007 -0.00001 56 8 H 1S -0.00001 0.00006 -0.00006 -0.00013 -0.00015 57 2S -0.00003 -0.00102 0.00102 -0.00203 0.00115 58 3PX -0.00002 -0.00007 0.00007 -0.00010 0.00001 59 3PY -0.00003 -0.00002 -0.00009 0.00001 -0.00003 60 3PZ 0.00003 -0.00009 -0.00002 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-0.00003 81 11 H 1S -0.00001 -0.00013 0.00006 -0.00006 -0.00015 82 2S -0.00003 -0.00203 -0.00102 0.00102 0.00115 83 3PX 0.00003 -0.00001 -0.00009 -0.00002 0.00003 84 3PY -0.00002 -0.00010 -0.00007 0.00007 0.00001 85 3PZ -0.00003 0.00001 -0.00002 -0.00009 -0.00003 86 12 H 1S -0.00001 0.00006 -0.00013 -0.00006 -0.00015 87 2S -0.00003 -0.00102 -0.00203 0.00102 0.00115 88 3PX 0.00003 -0.00009 -0.00001 -0.00002 0.00003 89 3PY -0.00003 -0.00002 0.00001 -0.00009 -0.00003 90 3PZ -0.00002 -0.00007 -0.00010 0.00007 0.00001 91 13 C 1S -0.00001 0.49651 -0.49651 -0.49651 0.49636 92 2S -0.00005 0.02520 -0.02520 -0.02520 0.02446 93 2PX 0.00014 0.00018 -0.00018 -0.00034 0.00017 94 2PY -0.00014 -0.00034 0.00018 0.00018 -0.00017 95 2PZ 0.00014 0.00018 -0.00034 -0.00018 0.00017 96 3S -0.00019 -0.00867 0.00867 0.00867 -0.00580 97 3PX -0.00004 0.00004 -0.00004 0.00146 0.00019 98 3PY 0.00004 0.00146 0.00004 0.00004 -0.00019 99 3PZ -0.00004 0.00004 0.00146 -0.00004 0.00019 100 4XX 0.00010 -0.00440 0.00440 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-0.000165 0.000004 0.000004 0.392626 -0.024315 8 H -0.002404 0.000004 -0.000330 0.002703 0.392626 -0.024315 9 C -0.041129 -0.002404 0.003393 -0.002404 -0.041129 0.003393 10 H 0.003393 0.000004 -0.000165 0.000004 -0.002404 0.000004 11 H -0.002404 0.002703 0.000004 -0.000330 0.003393 -0.000165 12 H -0.002404 -0.000330 0.000004 0.002703 -0.002404 0.000004 13 C -0.041129 -0.002404 -0.002404 0.003393 -0.041129 -0.002404 14 H -0.002404 -0.000330 0.002703 0.000004 -0.002404 0.002703 15 H -0.002404 0.002703 -0.000330 0.000004 0.003393 0.000004 16 H 0.003393 0.000004 0.000004 -0.000165 -0.002404 -0.000330 17 N 0.240163 -0.026904 -0.026904 -0.026904 0.240163 -0.026904 7 8 9 10 11 12 1 C 0.003393 -0.002404 -0.041129 0.003393 -0.002404 -0.002404 2 H -0.000165 0.000004 -0.002404 0.000004 0.002703 -0.000330 3 H 0.000004 -0.000330 0.003393 -0.000165 0.000004 0.000004 4 H 0.000004 0.002703 -0.002404 0.000004 -0.000330 0.002703 5 C 0.392626 0.392626 -0.041129 -0.002404 0.003393 -0.002404 6 H -0.024315 -0.024315 0.003393 0.000004 -0.000165 0.000004 7 H 0.496430 -0.024315 -0.002404 0.002703 0.000004 -0.000330 8 H -0.024315 0.496430 -0.002404 -0.000330 0.000004 0.002703 9 C -0.002404 -0.002404 4.904572 0.392626 0.392626 0.392626 10 H 0.002703 -0.000330 0.392626 0.496430 -0.024315 -0.024315 11 H 0.000004 0.000004 0.392626 -0.024315 0.496430 -0.024315 12 H -0.000330 0.002703 0.392626 -0.024315 -0.024315 0.496430 13 C -0.002404 0.003393 -0.041129 -0.002404 -0.002404 0.003393 14 H -0.000330 0.000004 0.003393 0.000004 0.000004 -0.000165 15 H 0.000004 -0.000165 -0.002404 -0.000330 0.002703 0.000004 16 H 0.002703 0.000004 -0.002404 0.002703 -0.000330 0.000004 17 N -0.026904 -0.026904 0.240163 -0.026904 -0.026904 -0.026904 13 14 15 16 17 1 C -0.041129 -0.002404 -0.002404 0.003393 0.240163 2 H -0.002404 -0.000330 0.002703 0.000004 -0.026904 3 H -0.002404 0.002703 -0.000330 0.000004 -0.026904 4 H 0.003393 0.000004 0.000004 -0.000165 -0.026904 5 C -0.041129 -0.002404 0.003393 -0.002404 0.240163 6 H -0.002404 0.002703 0.000004 -0.000330 -0.026904 7 H -0.002404 -0.000330 0.000004 0.002703 -0.026904 8 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 9 C -0.041129 0.003393 -0.002404 -0.002404 0.240163 10 H -0.002404 0.000004 -0.000330 0.002703 -0.026904 11 H -0.002404 0.000004 0.002703 -0.000330 -0.026904 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026904 13 C 4.904572 0.392626 0.392626 0.392626 0.240163 14 H 0.392626 0.496430 -0.024315 -0.024315 -0.026904 15 H 0.392626 -0.024315 0.496430 -0.024315 -0.026904 16 H 0.392626 -0.024315 -0.024315 0.496430 -0.026904 17 N 0.240163 -0.026904 -0.026904 -0.026904 6.781830 Mulliken charges: 1 1 C -0.194980 2 H 0.183296 3 H 0.183296 4 H 0.183296 5 C -0.194980 6 H 0.183296 7 H 0.183296 8 H 0.183296 9 C -0.194980 10 H 0.183296 11 H 0.183296 12 H 0.183296 13 C -0.194980 14 H 0.183296 15 H 0.183296 16 H 0.183296 17 N -0.419636 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354909 5 C 0.354909 9 C 0.354909 13 C 0.354909 17 N -0.419636 Electronic spatial extent (au): = 457.7301 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= -25.4229 YY= -25.4229 ZZ= -25.4229 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= 1.9195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.3067 YYYY= -183.3067 ZZZZ= -183.3067 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4236 XXZZ= -54.4236 YYZZ= -54.4236 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.108242919709D+02 E-N=-9.072955721296D+02 KE= 2.121355411903D+02 Symmetry A KE= 8.629115799386D+01 Symmetry B1 KE= 4.194812773216D+01 Symmetry B2 KE= 4.194812773216D+01 Symmetry B3 KE= 4.194812773216D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648922 21.962555 2 (T2)--O -10.409184 15.883700 3 (T2)--O -10.409184 15.883700 4 (T2)--O -10.409184 15.883700 5 (A1)--O -10.409165 15.879828 6 (A1)--O -1.176093 1.762027 7 (T2)--O -0.922454 1.415516 8 (T2)--O -0.922454 1.415516 9 (T2)--O -0.922454 1.415516 10 (A1)--O -0.814202 1.508117 11 (T2)--O -0.694614 1.199478 12 (T2)--O -0.694614 1.199478 13 (T2)--O -0.694614 1.199478 14 (E)--O -0.622833 1.016526 15 (E)--O -0.622833 1.016526 16 (T1)--O -0.584940 1.130332 17 (T1)--O -0.584940 1.130332 18 (T1)--O -0.584940 1.130332 19 (T2)--O -0.577504 1.345038 20 (T2)--O -0.577504 1.345038 21 (T2)--O -0.577504 1.345038 22 (A1)--V -0.133051 1.288973 23 (A1)--V -0.076419 1.730292 24 (T2)--V -0.065033 1.501805 25 (T2)--V -0.065033 1.501805 26 (T2)--V -0.065033 1.501805 27 (T2)--V -0.027279 1.280348 28 (T2)--V -0.027279 1.280348 29 (T2)--V -0.027279 1.280348 30 (E)--V -0.004212 0.905146 31 (E)--V -0.004212 0.905146 32 (T2)--V -0.002242 1.132456 33 (T2)--V -0.002242 1.132456 34 (T2)--V -0.002242 1.132456 35 (T1)--V 0.043903 1.057523 36 (T1)--V 0.043903 1.057523 37 (T1)--V 0.043903 1.057523 38 (T2)--V 0.283619 1.780163 39 (T2)--V 0.283619 1.780163 40 (T2)--V 0.283619 1.780163 41 (E)--V 0.291252 1.596907 42 (E)--V 0.291252 1.596907 43 (A1)--V 0.358785 2.423736 44 (T2)--V 0.455739 1.838688 45 (T2)--V 0.455739 1.838688 46 (T2)--V 0.455739 1.838688 47 (T2)--V 0.550707 2.637321 48 (T2)--V 0.550707 2.637321 49 (T2)--V 0.550707 2.637321 50 (T1)--V 0.630645 2.062702 51 (T1)--V 0.630645 2.062702 52 (T1)--V 0.630645 2.062702 53 (T1)--V 0.679413 2.180542 54 (T1)--V 0.679413 2.180542 55 (T1)--V 0.679413 2.180542 56 (A1)--V 0.688903 2.318677 57 (A1)--V 0.738902 2.173818 58 (T2)--V 0.744334 2.544211 59 (T2)--V 0.744334 2.544211 60 (T2)--V 0.744334 2.544211 61 (E)--V 0.752332 2.443011 62 (E)--V 0.752332 2.443011 63 (T2)--V 0.795209 2.569438 64 (T2)--V 0.795209 2.569438 65 (T2)--V 0.795209 2.569438 66 (E)--V 1.043272 2.353737 67 (E)--V 1.043272 2.353737 68 (T2)--V 1.254156 2.457066 69 (T2)--V 1.254156 2.457066 70 (T2)--V 1.254156 2.457066 71 (T1)--V 1.287197 2.543637 72 (T1)--V 1.287197 2.543637 73 (T1)--V 1.287197 2.543637 74 (A1)--V 1.568380 3.294991 75 (T2)--V 1.589558 3.108848 76 (T2)--V 1.589558 3.108848 77 (T2)--V 1.589558 3.108848 78 (E)--V 1.631484 2.938005 79 (E)--V 1.631484 2.938005 80 (T2)--V 1.663208 3.347675 81 (T2)--V 1.663208 3.347675 82 (T2)--V 1.663208 3.347675 83 (T1)--V 1.840980 2.877876 84 (T1)--V 1.840980 2.877876 85 (T1)--V 1.840980 2.877876 86 (A2)--V 1.848208 2.850826 87 (T2)--V 1.895391 3.233691 88 (T2)--V 1.895391 3.233691 89 (T2)--V 1.895391 3.233691 90 (A1)--V 1.897668 3.598803 91 (E)--V 1.944523 3.157395 92 (E)--V 1.944523 3.157395 93 (T1)--V 1.950614 3.282765 94 (T1)--V 1.950614 3.282765 95 (T1)--V 1.950614 3.282765 96 (T2)--V 2.124282 3.481388 97 (T2)--V 2.124282 3.481388 98 (T2)--V 2.124282 3.481388 99 (T1)--V 2.221577 3.343098 100 (T1)--V 2.221577 3.343098 101 (T1)--V 2.221577 3.343098 102 (E)--V 2.406819 3.704501 103 (E)--V 2.406819 3.704501 104 (T2)--V 2.445331 3.717529 105 (T2)--V 2.445331 3.717529 106 (T2)--V 2.445331 3.717529 107 (A1)--V 2.503296 3.605776 108 (T2)--V 2.516419 3.743933 109 (T2)--V 2.516419 3.743933 110 (T2)--V 2.516419 3.743933 111 (T1)--V 2.706665 3.837881 112 (T1)--V 2.706665 3.837881 113 (T1)--V 2.706665 3.837881 114 (E)--V 2.729679 4.005886 115 (E)--V 2.729679 4.005886 116 (T2)--V 2.771387 4.166919 117 (T2)--V 2.771387 4.166919 118 (T2)--V 2.771387 4.166919 119 (A1)--V 3.012453 5.017142 120 (T2)--V 3.088181 5.030561 121 (T2)--V 3.088181 5.030561 122 (T2)--V 3.088181 5.030561 123 (T1)--V 3.251353 5.170968 124 (T1)--V 3.251353 5.170968 125 (T1)--V 3.251353 5.170968 126 (T2)--V 3.269518 5.195338 127 (T2)--V 3.269518 5.195338 128 (T2)--V 3.269518 5.195338 129 (E)--V 3.356911 5.252328 130 (E)--V 3.356911 5.252328 131 (A1)--V 3.920465 10.405328 132 (A1)--V 4.289297 10.110293 133 (T2)--V 4.329602 10.101131 134 (T2)--V 4.329602 10.101131 135 (T2)--V 4.329602 10.101131 Total kinetic energy from orbitals= 2.121355411903D+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]+ Opt+Freq 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) 1.99943 -10.28590 2 C 1 S Val( 2S) 1.11102 -0.46572 3 C 1 S Ryd( 3S) 0.00122 1.10812 4 C 1 S Ryd( 4S) 0.00001 4.11963 5 C 1 px Val( 2p) 1.11511 -0.28118 6 C 1 px Ryd( 3p) 0.00275 0.47896 7 C 1 py Val( 2p) 1.11511 -0.28118 8 C 1 py Ryd( 3p) 0.00275 0.47896 9 C 1 pz Val( 2p) 1.11511 -0.28118 10 C 1 pz Ryd( 3p) 0.00275 0.47896 11 C 1 dxy Ryd( 3d) 0.00112 2.28388 12 C 1 dxz Ryd( 3d) 0.00112 2.28388 13 C 1 dyz Ryd( 3d) 0.00112 2.28388 14 C 1 dx2y2 Ryd( 3d) 0.00013 1.85918 15 C 1 dz2 Ryd( 3d) 0.00013 1.85918 16 H 2 S Val( 1S) 0.73449 -0.07591 17 H 2 S Ryd( 2S) 0.00050 0.46273 18 H 2 px Ryd( 2p) 0.00019 2.40115 19 H 2 py Ryd( 2p) 0.00019 2.40115 20 H 2 pz Ryd( 2p) 0.00012 2.37285 21 H 3 S Val( 1S) 0.73449 -0.07591 22 H 3 S Ryd( 2S) 0.00050 0.46273 23 H 3 px Ryd( 2p) 0.00012 2.37285 24 H 3 py Ryd( 2p) 0.00019 2.40115 25 H 3 pz Ryd( 2p) 0.00019 2.40115 26 H 4 S Val( 1S) 0.73449 -0.07591 27 H 4 S Ryd( 2S) 0.00050 0.46273 28 H 4 px Ryd( 2p) 0.00019 2.40115 29 H 4 py Ryd( 2p) 0.00012 2.37285 30 H 4 pz Ryd( 2p) 0.00019 2.40115 31 C 5 S Cor( 1S) 1.99943 -10.28590 32 C 5 S Val( 2S) 1.11102 -0.46572 33 C 5 S Ryd( 3S) 0.00122 1.10812 34 C 5 S Ryd( 4S) 0.00001 4.11963 35 C 5 px Val( 2p) 1.11511 -0.28118 36 C 5 px Ryd( 3p) 0.00275 0.47896 37 C 5 py Val( 2p) 1.11511 -0.28118 38 C 5 py Ryd( 3p) 0.00275 0.47896 39 C 5 pz Val( 2p) 1.11511 -0.28118 40 C 5 pz Ryd( 3p) 0.00275 0.47896 41 C 5 dxy Ryd( 3d) 0.00112 2.28388 42 C 5 dxz Ryd( 3d) 0.00112 2.28388 43 C 5 dyz Ryd( 3d) 0.00112 2.28388 44 C 5 dx2y2 Ryd( 3d) 0.00013 1.85918 45 C 5 dz2 Ryd( 3d) 0.00013 1.85918 46 H 6 S Val( 1S) 0.73449 -0.07591 47 H 6 S Ryd( 2S) 0.00050 0.46273 48 H 6 px Ryd( 2p) 0.00019 2.40115 49 H 6 py Ryd( 2p) 0.00012 2.37285 50 H 6 pz Ryd( 2p) 0.00019 2.40115 51 H 7 S Val( 1S) 0.73449 -0.07591 52 H 7 S Ryd( 2S) 0.00050 0.46273 53 H 7 px Ryd( 2p) 0.00019 2.40115 54 H 7 py Ryd( 2p) 0.00019 2.40115 55 H 7 pz Ryd( 2p) 0.00012 2.37285 56 H 8 S Val( 1S) 0.73449 -0.07591 57 H 8 S Ryd( 2S) 0.00050 0.46273 58 H 8 px Ryd( 2p) 0.00012 2.37285 59 H 8 py Ryd( 2p) 0.00019 2.40115 60 H 8 pz Ryd( 2p) 0.00019 2.40115 61 C 9 S Cor( 1S) 1.99943 -10.28590 62 C 9 S Val( 2S) 1.11102 -0.46572 63 C 9 S Ryd( 3S) 0.00122 1.10812 64 C 9 S Ryd( 4S) 0.00001 4.11963 65 C 9 px Val( 2p) 1.11511 -0.28118 66 C 9 px Ryd( 3p) 0.00275 0.47896 67 C 9 py Val( 2p) 1.11511 -0.28118 68 C 9 py Ryd( 3p) 0.00275 0.47896 69 C 9 pz Val( 2p) 1.11511 -0.28118 70 C 9 pz Ryd( 3p) 0.00275 0.47896 71 C 9 dxy Ryd( 3d) 0.00112 2.28388 72 C 9 dxz Ryd( 3d) 0.00112 2.28388 73 C 9 dyz Ryd( 3d) 0.00112 2.28388 74 C 9 dx2y2 Ryd( 3d) 0.00013 1.85918 75 C 9 dz2 Ryd( 3d) 0.00013 1.85918 76 H 10 S Val( 1S) 0.73449 -0.07591 77 H 10 S Ryd( 2S) 0.00050 0.46273 78 H 10 px Ryd( 2p) 0.00012 2.37285 79 H 10 py Ryd( 2p) 0.00019 2.40115 80 H 10 pz Ryd( 2p) 0.00019 2.40115 81 H 11 S Val( 1S) 0.73449 -0.07591 82 H 11 S Ryd( 2S) 0.00050 0.46273 83 H 11 px Ryd( 2p) 0.00019 2.40115 84 H 11 py Ryd( 2p) 0.00012 2.37285 85 H 11 pz Ryd( 2p) 0.00019 2.40115 86 H 12 S Val( 1S) 0.73449 -0.07591 87 H 12 S Ryd( 2S) 0.00050 0.46273 88 H 12 px Ryd( 2p) 0.00019 2.40115 89 H 12 py Ryd( 2p) 0.00019 2.40115 90 H 12 pz Ryd( 2p) 0.00012 2.37285 91 C 13 S Cor( 1S) 1.99943 -10.28590 92 C 13 S Val( 2S) 1.11102 -0.46572 93 C 13 S Ryd( 3S) 0.00122 1.10812 94 C 13 S Ryd( 4S) 0.00001 4.11963 95 C 13 px Val( 2p) 1.11511 -0.28118 96 C 13 px Ryd( 3p) 0.00275 0.47896 97 C 13 py Val( 2p) 1.11511 -0.28118 98 C 13 py Ryd( 3p) 0.00275 0.47896 99 C 13 pz Val( 2p) 1.11511 -0.28118 100 C 13 pz Ryd( 3p) 0.00275 0.47896 101 C 13 dxy Ryd( 3d) 0.00112 2.28388 102 C 13 dxz Ryd( 3d) 0.00112 2.28388 103 C 13 dyz Ryd( 3d) 0.00112 2.28388 104 C 13 dx2y2 Ryd( 3d) 0.00013 1.85918 105 C 13 dz2 Ryd( 3d) 0.00013 1.85918 106 H 14 S Val( 1S) 0.73449 -0.07591 107 H 14 S Ryd( 2S) 0.00050 0.46273 108 H 14 px Ryd( 2p) 0.00019 2.40115 109 H 14 py Ryd( 2p) 0.00019 2.40115 110 H 14 pz Ryd( 2p) 0.00012 2.37285 111 H 15 S Val( 1S) 0.73449 -0.07591 112 H 15 S Ryd( 2S) 0.00050 0.46273 113 H 15 px Ryd( 2p) 0.00012 2.37285 114 H 15 py Ryd( 2p) 0.00019 2.40115 115 H 15 pz Ryd( 2p) 0.00019 2.40115 116 H 16 S Val( 1S) 0.73449 -0.07591 117 H 16 S Ryd( 2S) 0.00050 0.46273 118 H 16 px Ryd( 2p) 0.00019 2.40115 119 H 16 py Ryd( 2p) 0.00012 2.37285 120 H 16 pz Ryd( 2p) 0.00019 2.40115 121 N 17 S Cor( 1S) 1.99955 -14.49160 122 N 17 S Val( 2S) 1.28335 -0.82638 123 N 17 S Ryd( 3S) 0.00061 1.55750 124 N 17 S Ryd( 4S) 0.00000 3.79747 125 N 17 px Val( 2p) 1.33664 -0.48677 126 N 17 px Ryd( 3p) 0.00028 0.78812 127 N 17 py Val( 2p) 1.33664 -0.48677 128 N 17 py Ryd( 3p) 0.00028 0.78812 129 N 17 pz Val( 2p) 1.33664 -0.48677 130 N 17 pz Ryd( 3p) 0.00028 0.78812 131 N 17 dxy Ryd( 3d) 0.00105 2.10399 132 N 17 dxz Ryd( 3d) 0.00105 2.10399 133 N 17 dyz Ryd( 3d) 0.00105 2.10399 134 N 17 dx2y2 Ryd( 3d) 0.00060 1.69484 135 N 17 dz2 Ryd( 3d) 0.00060 1.69484 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46888 1.99943 4.45636 0.01308 6.46888 H 2 0.26451 0.00000 0.73449 0.00100 0.73549 H 3 0.26451 0.00000 0.73449 0.00100 0.73549 H 4 0.26451 0.00000 0.73449 0.00100 0.73549 C 5 -0.46888 1.99943 4.45636 0.01308 6.46888 H 6 0.26451 0.00000 0.73449 0.00100 0.73549 H 7 0.26451 0.00000 0.73449 0.00100 0.73549 H 8 0.26451 0.00000 0.73449 0.00100 0.73549 C 9 -0.46888 1.99943 4.45636 0.01308 6.46888 H 10 0.26451 0.00000 0.73449 0.00100 0.73549 H 11 0.26451 0.00000 0.73449 0.00100 0.73549 H 12 0.26451 0.00000 0.73449 0.00100 0.73549 C 13 -0.46888 1.99943 4.45636 0.01308 6.46888 H 14 0.26451 0.00000 0.73449 0.00100 0.73549 H 15 0.26451 0.00000 0.73449 0.00100 0.73549 H 16 0.26451 0.00000 0.73449 0.00100 0.73549 N 17 -0.29860 1.99955 5.29326 0.00579 7.29860 ======================================================================= * Total * 1.00000 9.99729 31.93264 0.07007 42.00000 Natural Population -------------------------------------------------------- Core 9.99729 ( 99.9729% of 10) Valence 31.93264 ( 99.7895% of 32) Natural Minimal Basis 41.92993 ( 99.8332% of 42) Natural Rydberg Basis 0.07007 ( 0.1668% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)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( 1.11)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( 1.11)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( 1.11)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( 1.28)2p( 4.01) 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 41.84581 0.15419 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99727 ( 99.973% of 10) Valence Lewis 31.84854 ( 99.527% of 32) ================== ============================ Total Lewis 41.84581 ( 99.633% of 42) ----------------------------------------------------- Valence non-Lewis 0.11351 ( 0.270% of 42) Rydberg non-Lewis 0.04069 ( 0.097% of 42) ================== ============================ Total non-Lewis 0.15419 ( 0.367% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99177) BD ( 1) C 1 - H 2 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4819 0.0067 0.4819 0.0067 -0.5177 0.0219 0.0110 -0.0140 -0.0140 0.0000 0.0026 ( 36.77%) 0.6064* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0145 -0.0145 0.0100 2. (1.99177) BD ( 1) C 1 - H 3 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.5177 0.0219 0.4819 0.0067 0.4819 0.0067 -0.0140 -0.0140 0.0110 0.0023 -0.0013 ( 36.77%) 0.6064* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0100 -0.0145 -0.0145 3. (1.99177) BD ( 1) C 1 - H 4 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4819 0.0067 -0.5177 0.0219 0.4819 0.0067 -0.0140 0.0110 -0.0140 -0.0023 -0.0013 ( 36.77%) 0.6064* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0145 0.0100 -0.0145 4. (1.98684) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.5153 -0.0177 -0.5153 -0.0177 -0.5153 -0.0177 0.0229 0.0229 0.0229 0.0000 0.0000 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.4999 -0.0002 0.4999 -0.0002 0.4999 -0.0002 0.0106 0.0106 0.0106 0.0000 0.0000 5. (1.99177) BD ( 1) C 5 - H 6 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.4819 0.0067 -0.5177 0.0219 -0.4819 -0.0067 0.0140 0.0110 -0.0140 0.0023 0.0013 ( 36.77%) 0.6064* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 0.0100 0.0145 6. (1.99177) BD ( 1) C 5 - H 7 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.4819 0.0067 0.4819 0.0067 0.5177 -0.0219 -0.0110 -0.0140 -0.0140 0.0000 -0.0026 ( 36.77%) 0.6064* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 -0.0145 -0.0100 7. (1.99177) BD ( 1) C 5 - H 8 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.5177 0.0219 0.4819 0.0067 -0.4819 -0.0067 0.0140 -0.0140 0.0110 -0.0023 0.0013 ( 36.77%) 0.6064* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0100 -0.0145 0.0145 8. (1.98684) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 0.5153 0.0177 0.5153 0.0177 -0.5153 -0.0177 0.0229 -0.0229 -0.0229 0.0000 0.0000 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 -0.4999 0.0002 -0.4999 0.0002 0.4999 -0.0002 0.0106 -0.0106 -0.0106 0.0000 0.0000 9. (1.99177) BD ( 1) C 9 - H 10 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.5177 -0.0219 0.4819 0.0067 0.4819 0.0067 -0.0140 -0.0140 -0.0110 -0.0023 0.0013 ( 36.77%) 0.6064* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0100 -0.0145 -0.0145 10. (1.99177) BD ( 1) C 9 - H 11 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4819 0.0067 0.5177 -0.0219 -0.4819 -0.0067 0.0140 -0.0110 -0.0140 -0.0023 -0.0013 ( 36.77%) 0.6064* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0145 -0.0100 0.0145 11. (1.99177) BD ( 1) C 9 - H 12 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4819 0.0067 -0.4819 -0.0067 0.5177 -0.0219 -0.0110 0.0140 -0.0140 0.0000 0.0026 ( 36.77%) 0.6064* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0145 0.0145 -0.0100 12. (1.98684) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.5153 -0.0177 0.5153 0.0177 0.5153 0.0177 -0.0229 -0.0229 0.0229 0.0000 0.0000 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.4999 -0.0002 -0.4999 0.0002 -0.4999 0.0002 -0.0106 -0.0106 0.0106 0.0000 0.0000 13. (1.99177) BD ( 1) C 13 - H 14 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.4819 0.0067 -0.4819 -0.0067 -0.5177 0.0219 0.0110 0.0140 -0.0140 0.0000 -0.0026 ( 36.77%) 0.6064* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 0.0145 0.0100 14. (1.99177) BD ( 1) C 13 - H 15 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.5177 -0.0219 0.4819 0.0067 -0.4819 -0.0067 0.0140 -0.0140 -0.0110 0.0023 -0.0013 ( 36.77%) 0.6064* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0100 -0.0145 0.0145 15. (1.99177) BD ( 1) C 13 - H 16 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.4819 0.0067 0.5177 -0.0219 0.4819 0.0067 -0.0140 -0.0110 -0.0140 0.0023 0.0013 ( 36.77%) 0.6064* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0145 -0.0100 -0.0145 16. (1.98684) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 0.5153 0.0177 -0.5153 -0.0177 0.5153 0.0177 -0.0229 0.0229 -0.0229 0.0000 0.0000 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 -0.4999 0.0002 0.4999 -0.0002 -0.4999 0.0002 -0.0106 0.0106 -0.0106 0.0000 0.0000 17. (1.99943) 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. (1.99943) 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. (1.99943) 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. (1.99943) 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. (1.99955) CR ( 1) N 17 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 22. (0.00281) RY*( 1) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.6792 0.0138 0.6668 0.0003 0.0125 0.0031 0.1653 -0.1684 0.1945 -0.0031 23. (0.00281) RY*( 2) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.3777 -0.0083 -0.3994 0.0161 0.7771 0.1927 -0.0990 -0.0937 -0.0031 -0.1945 24. (0.00141) RY*( 3) C 1 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 -0.0224 0.3549 -0.0224 0.3549 -0.0224 0.3549 0.0678 0.0678 0.0678 0.0000 0.0000 25. (0.00019) RY*( 4) C 1 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 0.0149 -0.4455 0.0149 -0.4455 0.0149 -0.4455 0.0699 0.0699 0.0699 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.71%)p 2.31( 3.95%)d55.33( 94.35%) 27. (0.00001) RY*( 6) C 1 s( 1.68%)p 2.36( 3.98%)d56.02( 94.34%) 28. (0.00001) RY*( 7) C 1 s( 1.68%)p 2.37( 3.99%)d56.10( 94.33%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 31. (0.00000) RY*(10) C 1 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 32. (0.00050) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0264 0.0264 -0.0119 33. (0.00007) 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( 0.20%)p99.99( 99.80%) 36. (0.00050) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0119 0.0264 0.0264 37. (0.00007) 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( 0.20%)p99.99( 99.80%) 40. (0.00050) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0264 -0.0119 0.0264 41. (0.00007) 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( 0.20%)p99.99( 99.80%) 44. (0.00281) RY*( 1) C 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.6792 0.0138 0.6668 -0.0003 -0.0125 -0.0031 0.1653 -0.1684 -0.1945 0.0031 45. (0.00281) RY*( 2) C 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0078 0.3777 0.0083 0.3994 0.0161 0.7771 0.1927 0.0990 0.0937 -0.0031 -0.1945 46. (0.00141) RY*( 3) C 5 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 0.0224 -0.3549 0.0224 -0.3549 -0.0224 0.3549 0.0678 -0.0678 -0.0678 0.0000 0.0000 47. (0.00019) RY*( 4) C 5 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 -0.0149 0.4455 -0.0149 0.4455 0.0149 -0.4455 0.0699 -0.0699 -0.0699 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.71%)p 2.31( 3.95%)d55.33( 94.35%) 49. (0.00001) RY*( 6) C 5 s( 1.68%)p 2.36( 3.98%)d56.02( 94.34%) 50. (0.00001) RY*( 7) C 5 s( 1.68%)p 2.37( 3.99%)d56.10( 94.33%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 53. (0.00000) RY*(10) C 5 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 54. (0.00050) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0264 0.0119 0.0264 55. (0.00007) 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( 0.20%)p99.99( 99.80%) 58. (0.00050) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0264 -0.0264 -0.0119 59. (0.00007) 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( 0.20%)p99.99( 99.80%) 62. (0.00050) RY*( 1) H 8 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0119 -0.0264 0.0264 63. (0.00007) 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( 0.20%)p99.99( 99.80%) 66. (0.00281) RY*( 1) C 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.6792 0.0138 0.6668 0.0003 0.0125 0.0031 0.1653 0.1684 -0.1945 0.0031 67. (0.00281) RY*( 2) C 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0078 0.3777 -0.0083 -0.3994 0.0161 0.7771 0.1927 -0.0990 0.0937 0.0031 0.1945 68. (0.00141) RY*( 3) C 9 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 -0.0224 0.3549 0.0224 -0.3549 0.0224 -0.3549 -0.0678 -0.0678 0.0678 0.0000 0.0000 69. (0.00019) RY*( 4) C 9 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 0.0149 -0.4455 -0.0149 0.4455 -0.0149 0.4455 -0.0699 -0.0699 0.0699 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.71%)p 2.31( 3.95%)d55.33( 94.35%) 71. (0.00001) RY*( 6) C 9 s( 1.68%)p 2.36( 3.98%)d56.02( 94.34%) 72. (0.00001) RY*( 7) C 9 s( 1.68%)p 2.37( 3.99%)d56.10( 94.33%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 75. (0.00000) RY*(10) C 9 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 76. (0.00050) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0119 -0.0264 -0.0264 77. (0.00007) 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( 0.20%)p99.99( 99.80%) 80. (0.00050) RY*( 1) H 11 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0264 0.0119 -0.0264 81. (0.00007) 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( 0.20%)p99.99( 99.80%) 84. (0.00050) RY*( 1) H 12 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0264 -0.0264 0.0119 85. (0.00007) 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( 0.20%)p99.99( 99.80%) 88. (0.00281) RY*( 1) C 13 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.6792 0.0138 0.6668 -0.0003 -0.0125 -0.0031 0.1653 0.1684 0.1945 -0.0031 89. (0.00281) RY*( 2) C 13 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.3777 0.0083 0.3994 0.0161 0.7771 0.1927 0.0990 -0.0937 0.0031 0.1945 90. (0.00141) RY*( 3) C 13 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 0.0224 -0.3549 -0.0224 0.3549 0.0224 -0.3549 -0.0678 0.0678 -0.0678 0.0000 0.0000 91. (0.00019) RY*( 4) C 13 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 -0.0149 0.4455 0.0149 -0.4455 -0.0149 0.4455 -0.0699 0.0699 -0.0699 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.71%)p 2.31( 3.95%)d55.33( 94.35%) 93. (0.00001) RY*( 6) C 13 s( 1.68%)p 2.36( 3.98%)d56.02( 94.34%) 94. (0.00001) RY*( 7) C 13 s( 1.68%)p 2.37( 3.99%)d56.10( 94.33%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.56%)d27.06( 96.44%) 97. (0.00000) RY*(10) C 13 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 98. (0.00050) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0264 0.0264 0.0119 99. (0.00007) 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( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0119 0.0264 -0.0264 103. (0.00007) 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( 0.20%)p99.99( 99.80%) 106. (0.00050) RY*( 1) H 16 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0264 -0.0119 -0.0264 107. (0.00007) 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( 0.20%)p99.99( 99.80%) 110. (0.00061) RY*( 1) N 17 s(100.00%) 0.0000 0.0013 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 111. (0.00062) RY*( 2) N 17 s( 0.00%)p 1.00( 23.94%)d 3.18( 76.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.4889 0.8721 0.0000 0.0000 0.0000 0.0000 112. (0.00062) RY*( 3) N 17 s( 0.00%)p 1.00( 23.94%)d 3.18( 76.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.4889 0.0000 0.0000 0.0000 0.8721 0.0000 0.0000 0.0000 113. (0.00062) RY*( 4) N 17 s( 0.00%)p 1.00( 23.94%)d 3.18( 76.06%) 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.4889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8721 0.0000 0.0000 114. (0.00060) RY*( 5) 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 115. (0.00060) RY*( 6) 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 116. (0.00017) RY*( 7) N 17 s( 0.00%)p 1.00( 76.11%)d 0.31( 23.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8723 0.4888 0.0000 0.0000 0.0000 0.0000 117. (0.00017) RY*( 8) N 17 s( 0.00%)p 1.00( 76.11%)d 0.31( 23.89%) 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4888 0.0000 0.0000 118. (0.00017) RY*( 9) N 17 s( 0.00%)p 1.00( 76.11%)d 0.31( 23.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8723 0.0000 0.0000 0.0000 0.4888 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00404) BD*( 1) C 1 - H 2 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4819 -0.0067 -0.4819 -0.0067 0.5177 -0.0219 -0.0110 0.0140 0.0140 0.0000 -0.0026 ( 63.23%) -0.7952* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0145 0.0145 -0.0100 121. (0.00404) BD*( 1) C 1 - H 3 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.5177 -0.0219 -0.4819 -0.0067 -0.4819 -0.0067 0.0140 0.0140 -0.0110 -0.0023 0.0013 ( 63.23%) -0.7952* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0100 0.0145 0.0145 122. (0.00404) BD*( 1) C 1 - H 4 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4819 -0.0067 0.5177 -0.0219 -0.4819 -0.0067 0.0140 -0.0110 0.0140 0.0023 0.0013 ( 63.23%) -0.7952* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0145 -0.0100 0.0145 123. (0.01627) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.5153 -0.0177 -0.5153 -0.0177 -0.5153 -0.0177 0.0229 0.0229 0.0229 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 -0.0006 0.0000 0.4999 -0.0002 0.4999 -0.0002 0.4999 -0.0002 0.0106 0.0106 0.0106 0.0000 0.0000 124. (0.00404) BD*( 1) C 5 - H 6 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.4819 -0.0067 0.5177 -0.0219 0.4819 0.0067 -0.0140 -0.0110 0.0140 -0.0023 -0.0013 ( 63.23%) -0.7952* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 -0.0100 -0.0145 125. (0.00404) BD*( 1) C 5 - H 7 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.4819 -0.0067 -0.4819 -0.0067 -0.5177 0.0219 0.0110 0.0140 0.0140 0.0000 0.0026 ( 63.23%) -0.7952* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 0.0145 0.0100 126. (0.00404) BD*( 1) C 5 - H 8 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.5177 -0.0219 -0.4819 -0.0067 0.4819 0.0067 -0.0140 0.0140 -0.0110 0.0023 -0.0013 ( 63.23%) -0.7952* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0100 0.0145 -0.0145 127. (0.01627) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 0.5153 0.0177 0.5153 0.0177 -0.5153 -0.0177 0.0229 -0.0229 -0.0229 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 -0.0006 0.0000 -0.4999 0.0002 -0.4999 0.0002 0.4999 -0.0002 0.0106 -0.0106 -0.0106 0.0000 0.0000 128. (0.00404) BD*( 1) C 9 - H 10 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.5177 0.0219 -0.4819 -0.0067 -0.4819 -0.0067 0.0140 0.0140 0.0110 0.0023 -0.0013 ( 63.23%) -0.7952* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0100 0.0145 0.0145 129. (0.00404) BD*( 1) C 9 - H 11 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4819 -0.0067 -0.5177 0.0219 0.4819 0.0067 -0.0140 0.0110 0.0140 0.0023 0.0013 ( 63.23%) -0.7952* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0145 0.0100 -0.0145 130. (0.00404) BD*( 1) C 9 - H 12 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4819 -0.0067 0.4819 0.0067 -0.5177 0.0219 0.0110 -0.0140 0.0140 0.0000 -0.0026 ( 63.23%) -0.7952* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0145 -0.0145 0.0100 131. (0.01627) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.5153 -0.0177 0.5153 0.0177 0.5153 0.0177 -0.0229 -0.0229 0.0229 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 -0.0006 0.0000 0.4999 -0.0002 -0.4999 0.0002 -0.4999 0.0002 -0.0106 -0.0106 0.0106 0.0000 0.0000 132. (0.00404) BD*( 1) C 13 - H 14 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.4819 -0.0067 0.4819 0.0067 0.5177 -0.0219 -0.0110 -0.0140 0.0140 0.0000 0.0026 ( 63.23%) -0.7952* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 -0.0145 -0.0100 133. (0.00404) BD*( 1) C 13 - H 15 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.5177 0.0219 -0.4819 -0.0067 0.4819 0.0067 -0.0140 0.0140 0.0110 -0.0023 0.0013 ( 63.23%) -0.7952* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0100 0.0145 -0.0145 134. (0.00404) BD*( 1) C 13 - H 16 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.4819 -0.0067 -0.5177 0.0219 -0.4819 -0.0067 0.0140 0.0110 0.0140 -0.0023 -0.0013 ( 63.23%) -0.7952* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0145 0.0100 0.0145 135. (0.01627) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 0.5153 0.0177 -0.5153 -0.0177 0.5153 0.0177 -0.0229 0.0229 -0.0229 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 -0.0006 0.0000 -0.4999 0.0002 0.4999 -0.0002 -0.4999 0.0002 -0.0106 0.0106 -0.0106 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 2.28 0.76 0.037 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.15 1.56 0.038 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.88 1.56 0.033 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.85 1.56 0.033 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 0.97 1.20 0.031 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.15 1.56 0.038 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.85 1.56 0.033 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.88 1.56 0.033 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 0.97 1.20 0.031 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.88 1.56 0.033 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.85 1.56 0.033 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.15 1.56 0.038 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 0.97 1.20 0.031 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.85 1.56 0.033 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.88 1.56 0.033 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.15 1.56 0.038 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.97 1.20 0.031 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.54 10.74 0.068 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.54 10.74 0.068 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.54 10.74 0.068 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.54 10.74 0.068 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.54 10.74 0.068 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.54 10.74 0.068 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.54 10.74 0.068 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.54 10.74 0.068 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.54 10.74 0.068 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.54 10.74 0.068 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.54 10.74 0.068 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.54 10.74 0.068 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.66 15.39 0.090 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.66 15.39 0.090 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.66 15.39 0.090 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.66 15.39 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99177 -0.71655 127(v) 2. BD ( 1) C 1 - H 3 1.99177 -0.71655 131(v) 3. BD ( 1) C 1 - H 4 1.99177 -0.71655 135(v) 4. BD ( 1) C 1 - N 17 1.98684 -0.88452 45(v),125(v),128(v),134(v) 66(v),88(v) 5. BD ( 1) C 5 - H 6 1.99177 -0.71655 131(v) 6. BD ( 1) C 5 - H 7 1.99177 -0.71655 123(v) 7. BD ( 1) C 5 - H 8 1.99177 -0.71655 135(v) 8. BD ( 1) C 5 - N 17 1.98684 -0.88452 23(v),120(v),129(v),133(v) 88(v),66(v) 9. BD ( 1) C 9 - H 10 1.99177 -0.71655 123(v) 10. BD ( 1) C 9 - H 11 1.99177 -0.71655 127(v) 11. BD ( 1) C 9 - H 12 1.99177 -0.71655 135(v) 12. BD ( 1) C 9 - N 17 1.98684 -0.88452 89(v),121(v),124(v),132(v) 22(v),44(v) 13. BD ( 1) C 13 - H 14 1.99177 -0.71655 131(v) 14. BD ( 1) C 13 - H 15 1.99177 -0.71655 127(v) 15. BD ( 1) C 13 - H 16 1.99177 -0.71655 123(v) 16. BD ( 1) C 13 - N 17 1.98684 -0.88452 67(v),122(v),126(v),130(v) 44(v),22(v) 17. CR ( 1) C 1 1.99943 -10.28574 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99943 -10.28574 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99943 -10.28574 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99943 -10.28574 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99955 -14.49164 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00281 0.67670 23. RY*( 2) C 1 0.00281 0.67670 24. RY*( 3) C 1 0.00141 0.90021 25. RY*( 4) C 1 0.00019 0.84564 26. RY*( 5) C 1 0.00001 2.19403 27. RY*( 6) C 1 0.00001 2.19430 28. RY*( 7) C 1 0.00001 2.19420 29. RY*( 8) C 1 0.00001 1.83493 30. RY*( 9) C 1 0.00001 1.83492 31. RY*( 10) C 1 0.00000 3.85220 32. RY*( 1) H 2 0.00050 0.45766 33. RY*( 2) H 2 0.00007 2.18478 34. RY*( 3) H 2 0.00005 2.17763 35. RY*( 4) H 2 0.00000 2.81254 36. RY*( 1) H 3 0.00050 0.45766 37. RY*( 2) H 3 0.00007 2.18478 38. RY*( 3) H 3 0.00005 2.17763 39. RY*( 4) H 3 0.00000 2.81254 40. RY*( 1) H 4 0.00050 0.45766 41. RY*( 2) H 4 0.00007 2.18478 42. RY*( 3) H 4 0.00005 2.17763 43. RY*( 4) H 4 0.00000 2.81254 44. RY*( 1) C 5 0.00281 0.67670 45. RY*( 2) C 5 0.00281 0.67670 46. RY*( 3) C 5 0.00141 0.90021 47. RY*( 4) C 5 0.00019 0.84564 48. RY*( 5) C 5 0.00001 2.19403 49. RY*( 6) C 5 0.00001 2.19430 50. RY*( 7) C 5 0.00001 2.19420 51. RY*( 8) C 5 0.00001 1.83493 52. RY*( 9) C 5 0.00001 1.83492 53. RY*( 10) C 5 0.00000 3.85220 54. RY*( 1) H 6 0.00050 0.45766 55. RY*( 2) H 6 0.00007 2.18478 56. RY*( 3) H 6 0.00005 2.17763 57. RY*( 4) H 6 0.00000 2.81254 58. RY*( 1) H 7 0.00050 0.45766 59. RY*( 2) H 7 0.00007 2.18478 60. RY*( 3) H 7 0.00005 2.17763 61. RY*( 4) H 7 0.00000 2.81254 62. RY*( 1) H 8 0.00050 0.45766 63. RY*( 2) H 8 0.00007 2.18478 64. RY*( 3) H 8 0.00005 2.17763 65. RY*( 4) H 8 0.00000 2.81254 66. RY*( 1) C 9 0.00281 0.67670 67. RY*( 2) C 9 0.00281 0.67670 68. RY*( 3) C 9 0.00141 0.90021 69. RY*( 4) C 9 0.00019 0.84564 70. RY*( 5) C 9 0.00001 2.19403 71. RY*( 6) C 9 0.00001 2.19430 72. RY*( 7) C 9 0.00001 2.19420 73. RY*( 8) C 9 0.00001 1.83493 74. RY*( 9) C 9 0.00001 1.83492 75. RY*( 10) C 9 0.00000 3.85220 76. RY*( 1) H 10 0.00050 0.45766 77. RY*( 2) H 10 0.00007 2.18478 78. RY*( 3) H 10 0.00005 2.17763 79. RY*( 4) H 10 0.00000 2.81254 80. RY*( 1) H 11 0.00050 0.45766 81. RY*( 2) H 11 0.00007 2.18478 82. RY*( 3) H 11 0.00005 2.17763 83. RY*( 4) H 11 0.00000 2.81254 84. RY*( 1) H 12 0.00050 0.45766 85. RY*( 2) H 12 0.00007 2.18478 86. RY*( 3) H 12 0.00005 2.17763 87. RY*( 4) H 12 0.00000 2.81254 88. RY*( 1) C 13 0.00281 0.67670 89. RY*( 2) C 13 0.00281 0.67670 90. RY*( 3) C 13 0.00141 0.90021 91. RY*( 4) C 13 0.00019 0.84564 92. RY*( 5) C 13 0.00001 2.19403 93. RY*( 6) C 13 0.00001 2.19430 94. RY*( 7) C 13 0.00001 2.19420 95. RY*( 8) C 13 0.00001 1.83493 96. RY*( 9) C 13 0.00001 1.83492 97. RY*( 10) C 13 0.00000 3.85220 98. RY*( 1) H 14 0.00050 0.45766 99. RY*( 2) H 14 0.00007 2.18478 100. RY*( 3) H 14 0.00005 2.17763 101. RY*( 4) H 14 0.00000 2.81254 102. RY*( 1) H 15 0.00050 0.45766 103. RY*( 2) H 15 0.00007 2.18478 104. RY*( 3) H 15 0.00005 2.17763 105. RY*( 4) H 15 0.00000 2.81254 106. RY*( 1) H 16 0.00050 0.45766 107. RY*( 2) H 16 0.00007 2.18478 108. RY*( 3) H 16 0.00005 2.17763 109. RY*( 4) H 16 0.00000 2.81254 110. RY*( 1) N 17 0.00061 1.55723 111. RY*( 2) N 17 0.00062 1.90537 112. RY*( 3) N 17 0.00062 1.90537 113. RY*( 4) N 17 0.00062 1.90537 114. RY*( 5) N 17 0.00060 1.69484 115. RY*( 6) N 17 0.00060 1.69484 116. RY*( 7) N 17 0.00017 0.98455 117. RY*( 8) N 17 0.00017 0.98455 118. RY*( 9) N 17 0.00017 0.98455 119. RY*( 10) N 17 0.00000 3.79749 120. BD*( 1) C 1 - H 2 0.00404 0.31169 121. BD*( 1) C 1 - H 3 0.00404 0.31169 122. BD*( 1) C 1 - H 4 0.00404 0.31169 123. BD*( 1) C 1 - N 17 0.01627 0.03855 124. BD*( 1) C 5 - H 6 0.00404 0.31169 125. BD*( 1) C 5 - H 7 0.00404 0.31169 126. BD*( 1) C 5 - H 8 0.00404 0.31169 127. BD*( 1) C 5 - N 17 0.01627 0.03855 128. BD*( 1) C 9 - H 10 0.00404 0.31169 129. BD*( 1) C 9 - H 11 0.00404 0.31169 130. BD*( 1) C 9 - H 12 0.00404 0.31169 131. BD*( 1) C 9 - N 17 0.01627 0.03855 132. BD*( 1) C 13 - H 14 0.00404 0.31169 133. BD*( 1) C 13 - H 15 0.00404 0.31169 134. BD*( 1) C 13 - H 16 0.00404 0.31169 135. BD*( 1) C 13 - N 17 0.01627 0.03855 ------------------------------- Total Lewis 41.84581 ( 99.6329%) Valence non-Lewis 0.11351 ( 0.2703%) Rydberg non-Lewis 0.04069 ( 0.0969%) ------------------------------- 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 -0.022761718 2 1 0.000000000 0.014689169 0.001755280 3 1 -0.012721194 -0.007344585 0.001755280 4 1 0.012721194 -0.007344585 0.001755280 5 6 0.000000000 0.021459954 0.007587240 6 1 -0.012721194 -0.004103088 0.006339448 7 1 0.000000000 0.003241496 -0.014434175 8 1 0.012721194 -0.004103088 0.006339448 9 6 -0.018584865 -0.010729977 0.007587239 10 1 -0.002807218 -0.001620748 -0.014434175 11 1 -0.002807218 0.013068421 0.006339448 12 1 0.009913976 -0.008965333 0.006339448 13 6 0.018584865 -0.010729977 0.007587239 14 1 -0.009913976 -0.008965333 0.006339448 15 1 0.002807218 0.013068421 0.006339448 16 1 0.002807218 -0.001620748 -0.014434175 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022761718 RMS 0.009598423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017495880 RMS 0.006968853 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 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 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21195599D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03883989 RMS(Int)= 0.00033740 Iteration 2 RMS(Cart)= 0.00045050 RMS(Int)= 0.00010787 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010787 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R3 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R4 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R5 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R6 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R7 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R8 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R9 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R10 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R11 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R12 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R16 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 A1 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A2 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A3 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A4 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A5 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A6 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A7 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A8 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A9 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A10 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A11 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A12 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A13 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A14 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A15 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A16 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A17 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A18 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A19 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A20 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A21 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A22 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A23 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A24 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 0.017496 0.000450 NO RMS Force 0.006969 0.000300 NO Maximum Displacement 0.095095 0.001800 NO RMS Displacement 0.039210 0.001200 NO Predicted change in Energy=-6.298864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.508859 2 1 0 0.000000 1.034336 1.852318 3 1 0 -0.895762 -0.517168 1.852318 4 1 0 0.895762 -0.517168 1.852318 5 6 0 0.000000 -1.422566 -0.502953 6 1 0 -0.895762 -1.918771 -0.129848 7 1 0 0.000000 -1.401603 -1.592621 8 1 0 0.895762 -1.918771 -0.129848 9 6 0 1.231978 0.711283 -0.502953 10 1 0 1.213824 0.700802 -1.592621 11 1 0 1.213824 1.735138 -0.129848 12 1 0 2.109586 0.183634 -0.129848 13 6 0 -1.231978 0.711283 -0.502953 14 1 0 -2.109586 0.183633 -0.129848 15 1 0 -1.213824 1.735138 -0.129848 16 1 0 -1.213824 0.700802 -1.592621 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089869 1.791523 0.000000 4 H 1.089869 1.791523 1.791523 0.000000 5 C 2.463957 3.403479 2.677580 2.677580 0.000000 6 H 2.677580 3.667727 2.427648 3.017123 1.089869 7 H 3.403479 4.219171 3.667727 3.667727 1.089869 8 H 2.677580 3.667727 3.017123 2.427648 1.089869 9 C 2.463957 2.677580 3.403479 2.677580 2.463957 10 H 3.403479 3.667727 4.219171 3.667727 2.677580 11 H 2.677580 2.427648 3.667727 3.017123 3.403479 12 H 2.677580 3.017123 3.667727 2.427648 2.677580 13 C 2.463957 2.677580 2.677580 3.403479 2.463957 14 H 2.677580 3.017123 2.427648 3.667727 2.677580 15 H 2.677580 2.427648 3.017123 3.667727 3.403479 16 H 3.403479 3.667727 3.667727 4.219171 2.677580 17 N 1.508859 2.121540 2.121540 2.121540 1.508859 6 7 8 9 10 6 H 0.000000 7 H 1.791523 0.000000 8 H 1.791523 1.791523 0.000000 9 C 3.403479 2.677580 2.677580 0.000000 10 H 3.667727 2.427648 3.017123 1.089869 0.000000 11 H 4.219171 3.667727 3.667727 1.089869 1.791523 12 H 3.667727 3.017123 2.427648 1.089869 1.791523 13 C 2.677580 2.677580 3.403479 2.463957 2.677580 14 H 2.427648 3.017123 3.667727 3.403479 3.667727 15 H 3.667727 3.667727 4.219171 2.677580 3.017123 16 H 3.017123 2.427648 3.667727 2.677580 2.427648 17 N 2.121540 2.121540 2.121540 1.508859 2.121540 11 12 13 14 15 11 H 0.000000 12 H 1.791523 0.000000 13 C 2.677580 3.403479 0.000000 14 H 3.667727 4.219171 1.089869 0.000000 15 H 2.427648 3.667727 1.089869 1.791523 0.000000 16 H 3.017123 3.667727 1.089869 1.791523 1.791523 17 N 2.121540 2.121540 1.508859 2.121540 2.121540 16 17 16 H 0.000000 17 N 2.121540 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 0.871140 0.871140 0.871140 2 1 0 1.491702 1.491702 0.224904 3 1 0 0.224904 1.491702 1.491702 4 1 0 1.491702 0.224904 1.491702 5 6 0 -0.871140 -0.871140 0.871140 6 1 0 -1.491702 -0.224904 1.491702 7 1 0 -1.491702 -1.491702 0.224904 8 1 0 -0.224904 -1.491702 1.491702 9 6 0 0.871140 -0.871140 -0.871140 10 1 0 0.224904 -1.491702 -1.491702 11 1 0 1.491702 -0.224904 -1.491702 12 1 0 1.491702 -1.491702 -0.224904 13 6 0 -0.871140 0.871140 -0.871140 14 1 0 -1.491702 1.491702 -0.224904 15 1 0 -0.224904 1.491702 -1.491702 16 1 0 -1.491702 0.224904 -1.491702 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304624 4.6304624 4.6304624 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 213.3547371593 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= 5.38D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ds3817\Comp_Lab\3rdyearlab\ds3817_[N(CH3)4]+_opt+freq_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 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) = -214.181119121 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0101 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 -0.002533160 2 1 0.000000000 -0.000386225 0.001394745 3 1 0.000334481 0.000193113 0.001394745 4 1 -0.000334481 0.000193113 0.001394745 5 6 0.000000000 0.002388286 0.000844387 6 1 0.000334481 -0.001250608 -0.000646983 7 1 0.000000000 -0.001443720 -0.000100778 8 1 -0.000334481 -0.001250608 -0.000646983 9 6 -0.002068317 -0.001194143 0.000844387 10 1 0.001250298 0.000721860 -0.000100778 11 1 0.001250298 0.000335635 -0.000646983 12 1 0.000915817 0.000914973 -0.000646983 13 6 0.002068317 -0.001194143 0.000844387 14 1 -0.000915817 0.000914973 -0.000646983 15 1 -0.001250298 0.000335635 -0.000646983 16 1 -0.001250298 0.000721860 -0.000100778 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533160 RMS 0.000998051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651076 RMS 0.000899908 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.30D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9600D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 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 0.17413 0.28519 Eigenvalues --- 0.28519 0.28519 0.30323 0.36398 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.41358112D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07911. Iteration 1 RMS(Cart)= 0.00802305 RMS(Int)= 0.00002846 Iteration 2 RMS(Cart)= 0.00002522 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 ClnCor: largest displacement from symmetrization is 9.44D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R2 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R3 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R4 2.85133 0.00165 0.00466 -0.00085 0.00381 2.85514 R5 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R6 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R7 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R8 2.85133 0.00165 0.00466 -0.00085 0.00381 2.85514 R9 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R10 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R11 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R12 2.85133 0.00165 0.00466 -0.00085 0.00381 2.85514 R13 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R16 2.85133 0.00165 0.00466 -0.00085 0.00381 2.85514 A1 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A2 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A3 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A4 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A5 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A6 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A7 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A8 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A9 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A10 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A11 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A12 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A13 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A14 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A15 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A16 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A17 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A18 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A19 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A20 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A21 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A22 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A23 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A24 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 0.001651 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020707 0.001800 NO RMS Displacement 0.008030 0.001200 NO Predicted change in Energy=-1.629063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.510874 2 1 0 0.000000 1.032002 1.863115 3 1 0 -0.893740 -0.516001 1.863115 4 1 0 0.893740 -0.516001 1.863115 5 6 0 0.000000 -1.424466 -0.503625 6 1 0 -0.893740 -1.928562 -0.134548 7 1 0 0.000000 -1.412561 -1.594019 8 1 0 0.893740 -1.928562 -0.134548 9 6 0 1.233624 0.712233 -0.503625 10 1 0 1.223314 0.706280 -1.594019 11 1 0 1.223314 1.738282 -0.134548 12 1 0 2.117053 0.190279 -0.134548 13 6 0 -1.233624 0.712233 -0.503625 14 1 0 -2.117053 0.190279 -0.134548 15 1 0 -1.223314 1.738282 -0.134548 16 1 0 -1.223314 0.706280 -1.594019 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090459 0.000000 3 H 1.090459 1.787480 0.000000 4 H 1.090459 1.787480 1.787480 0.000000 5 C 2.467247 3.411113 2.688036 2.688036 0.000000 6 H 2.688036 3.681625 2.446627 3.030028 1.090459 7 H 3.411113 4.234107 3.681625 3.681625 1.090459 8 H 2.688036 3.681625 3.030028 2.446627 1.090459 9 C 2.467247 2.688036 3.411113 2.688036 2.467247 10 H 3.411113 3.681625 4.234107 3.681625 2.688036 11 H 2.688036 2.446627 3.681625 3.030028 3.411113 12 H 2.688036 3.030028 3.681625 2.446627 2.688036 13 C 2.467247 2.688036 2.688036 3.411113 2.467247 14 H 2.688036 3.030028 2.446627 3.681625 2.688036 15 H 2.688036 2.446627 3.030028 3.681625 3.411113 16 H 3.411113 3.681625 3.681625 4.234107 2.688036 17 N 1.510874 2.129842 2.129842 2.129842 1.510874 6 7 8 9 10 6 H 0.000000 7 H 1.787480 0.000000 8 H 1.787480 1.787480 0.000000 9 C 3.411113 2.688036 2.688036 0.000000 10 H 3.681625 2.446627 3.030028 1.090459 0.000000 11 H 4.234107 3.681625 3.681625 1.090459 1.787480 12 H 3.681625 3.030028 2.446627 1.090459 1.787480 13 C 2.688036 2.688036 3.411113 2.467247 2.688036 14 H 2.446627 3.030028 3.681625 3.411113 3.681625 15 H 3.681625 3.681625 4.234107 2.688036 3.030028 16 H 3.030028 2.446627 3.681625 2.688036 2.446627 17 N 2.129842 2.129842 2.129842 1.510874 2.129842 11 12 13 14 15 11 H 0.000000 12 H 1.787480 0.000000 13 C 2.688036 3.411113 0.000000 14 H 3.681625 4.234107 1.090459 0.000000 15 H 2.446627 3.681625 1.090459 1.787480 0.000000 16 H 3.030028 3.681625 1.090459 1.787480 1.787480 17 N 2.129842 2.129842 1.510874 2.129842 2.129842 16 17 16 H 0.000000 17 N 2.129842 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 0.872304 0.872304 0.872304 2 1 0 1.496983 1.496983 0.233044 3 1 0 0.233044 1.496983 1.496983 4 1 0 1.496983 0.233044 1.496983 5 6 0 -0.872304 -0.872304 0.872304 6 1 0 -1.496983 -0.233044 1.496983 7 1 0 -1.496983 -1.496983 0.233044 8 1 0 -0.233044 -1.496983 1.496983 9 6 0 0.872304 -0.872304 -0.872304 10 1 0 0.233044 -1.496983 -1.496983 11 1 0 1.496983 -0.233044 -1.496983 12 1 0 1.496983 -1.496983 -0.233044 13 6 0 -0.872304 0.872304 -0.872304 14 1 0 -1.496983 1.496983 -0.233044 15 1 0 -0.233044 1.496983 -1.496983 16 1 0 -1.496983 0.233044 -1.496983 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102186 4.6102186 4.6102186 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 212.9410090548 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= 5.46D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ds3817\Comp_Lab\3rdyearlab\ds3817_[N(CH3)4]+_opt+freq_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 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) = -214.181278973 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 2.0103 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 -0.000682348 2 1 0.000000000 -0.000220591 -0.000019614 3 1 0.000191037 0.000110295 -0.000019614 4 1 -0.000191037 0.000110295 -0.000019614 5 6 0.000000000 0.000643324 0.000227449 6 1 0.000191037 0.000055257 -0.000097449 7 1 0.000000000 -0.000055038 0.000214513 8 1 -0.000191037 0.000055257 -0.000097449 9 6 -0.000557135 -0.000321662 0.000227449 10 1 0.000047664 0.000027519 0.000214513 11 1 0.000047664 -0.000193071 -0.000097449 12 1 -0.000143373 0.000137814 -0.000097449 13 6 0.000557135 -0.000321662 0.000227449 14 1 0.000143373 0.000137814 -0.000097449 15 1 -0.000047664 -0.000193071 -0.000097449 16 1 -0.000047664 0.000027519 0.000214513 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682348 RMS 0.000219220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741190 RMS 0.000185613 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-04 DEPred=-1.63D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 8.4853D-01 1.2297D-01 Trust test= 9.81D-01 RLast= 4.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05831 0.05831 0.05831 Eigenvalues --- 0.05831 0.05831 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15111 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34538 0.37200 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.09774616D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98970 0.01030 Iteration 1 RMS(Cart)= 0.00084120 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 8.36D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R7 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R9 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 A1 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A2 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A3 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A4 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A5 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A6 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A7 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A8 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A9 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A10 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A11 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A12 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A13 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A14 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A15 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A16 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A17 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A18 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A19 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A20 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A21 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A22 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A23 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A24 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 0.000741 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002479 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-4.746630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509563 2 1 0 0.000000 1.031523 1.862372 3 1 0 -0.893325 -0.515761 1.862372 4 1 0 0.893325 -0.515761 1.862372 5 6 0 0.000000 -1.423229 -0.503188 6 1 0 -0.893325 -1.927782 -0.134526 7 1 0 0.000000 -1.412020 -1.593320 8 1 0 0.893325 -1.927782 -0.134526 9 6 0 1.232553 0.711615 -0.503188 10 1 0 1.222845 0.706010 -1.593320 11 1 0 1.222845 1.737533 -0.134526 12 1 0 2.116170 0.190249 -0.134526 13 6 0 -1.232553 0.711615 -0.503188 14 1 0 -2.116170 0.190249 -0.134526 15 1 0 -1.222845 1.737533 -0.134526 16 1 0 -1.222845 0.706010 -1.593320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786650 0.000000 4 H 1.090190 1.786650 1.786650 0.000000 5 C 2.465105 3.409058 2.686522 2.686522 0.000000 6 H 2.686522 3.680097 2.445691 3.028782 1.090190 7 H 3.409058 4.232341 3.680097 3.680097 1.090190 8 H 2.686522 3.680097 3.028782 2.445691 1.090190 9 C 2.465105 2.686522 3.409058 2.686522 2.465105 10 H 3.409058 3.680097 4.232341 3.680097 2.686522 11 H 2.686522 2.445691 3.680097 3.028782 3.409058 12 H 2.686522 3.028782 3.680097 2.445691 2.686522 13 C 2.465105 2.686522 2.686522 3.409058 2.465105 14 H 2.686522 3.028782 2.445691 3.680097 2.686522 15 H 2.686522 2.445691 3.028782 3.680097 3.409058 16 H 3.409058 3.680097 3.680097 4.232341 2.686522 17 N 1.509563 2.128960 2.128960 2.128960 1.509563 6 7 8 9 10 6 H 0.000000 7 H 1.786650 0.000000 8 H 1.786650 1.786650 0.000000 9 C 3.409058 2.686522 2.686522 0.000000 10 H 3.680097 2.445691 3.028782 1.090190 0.000000 11 H 4.232341 3.680097 3.680097 1.090190 1.786650 12 H 3.680097 3.028782 2.445691 1.090190 1.786650 13 C 2.686522 2.686522 3.409058 2.465105 2.686522 14 H 2.445691 3.028782 3.680097 3.409058 3.680097 15 H 3.680097 3.680097 4.232341 2.686522 3.028782 16 H 3.028782 2.445691 3.680097 2.686522 2.445691 17 N 2.128960 2.128960 2.128960 1.509563 2.128960 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 C 2.686522 3.409058 0.000000 14 H 3.680097 4.232341 1.090190 0.000000 15 H 2.445691 3.680097 1.090190 1.786650 0.000000 16 H 3.028782 3.680097 1.090190 1.786650 1.786650 17 N 2.128960 2.128960 1.509563 2.128960 2.128960 16 17 16 H 0.000000 17 N 2.128960 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 0.871546 0.871546 0.871546 2 1 0 1.496358 1.496358 0.233006 3 1 0 0.233006 1.496358 1.496358 4 1 0 1.496358 0.233006 1.496358 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233006 -1.496358 -1.496358 11 1 0 1.496358 -0.233006 -1.496358 12 1 0 1.496358 -1.496358 -0.233006 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -1.496358 1.496358 -0.233006 15 1 0 -0.233006 1.496358 -1.496358 16 1 0 -1.496358 0.233006 -1.496358 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168338 4.6168338 4.6168338 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 213.0776416889 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ds3817\Comp_Lab\3rdyearlab\ds3817_[N(CH3)4]+_opt+freq_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) 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. SCF Done: E(RB3LYP) = -214.181284164 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0102 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 -0.000067205 2 1 0.000000000 -0.000019857 0.000000073 3 1 0.000017197 0.000009929 0.000000073 4 1 -0.000017197 0.000009929 0.000000073 5 6 0.000000000 0.000063362 0.000022402 6 1 0.000017197 0.000003241 -0.000009385 7 1 0.000000000 -0.000006688 0.000018697 8 1 -0.000017197 0.000003241 -0.000009385 9 6 -0.000054873 -0.000031681 0.000022402 10 1 0.000005792 0.000003344 0.000018697 11 1 0.000005792 -0.000016514 -0.000009385 12 1 -0.000011405 0.000013273 -0.000009385 13 6 0.000054873 -0.000031681 0.000022402 14 1 0.000011405 0.000013273 -0.000009385 15 1 -0.000005792 -0.000016514 -0.000009385 16 1 -0.000005792 0.000003344 0.000018697 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067205 RMS 0.000021143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066986 RMS 0.000016847 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.19D-06 DEPred=-4.75D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 8.4853D-01 1.8293D-02 Trust test= 1.09D+00 RLast= 6.10D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05824 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14384 0.14384 0.14584 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.33140 0.36937 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.48665464D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10279 -0.10154 -0.00125 Iteration 1 RMS(Cart)= 0.00008099 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 6.27D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R8 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R9 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 A1 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A2 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A3 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A4 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A5 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A6 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A7 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A8 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A9 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A10 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A11 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A12 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A13 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A14 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A15 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A16 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A17 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A18 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A19 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A20 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A21 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A22 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A23 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A24 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.533820D-08 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) 1.5096 -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) 1.5096 -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) 1.5096 -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) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0538 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8821 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0538 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8821 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8821 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0538 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0538 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8821 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0538 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8821 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8821 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0538 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0538 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8821 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0538 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8821 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8821 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0538 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0538 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8821 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0538 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8821 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8821 -DE/DX = 0.0 ! ! 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) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -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) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -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 1.509563 2 1 0 0.000000 1.031523 1.862372 3 1 0 -0.893325 -0.515761 1.862372 4 1 0 0.893325 -0.515761 1.862372 5 6 0 0.000000 -1.423229 -0.503188 6 1 0 -0.893325 -1.927782 -0.134526 7 1 0 0.000000 -1.412020 -1.593320 8 1 0 0.893325 -1.927782 -0.134526 9 6 0 1.232553 0.711615 -0.503188 10 1 0 1.222845 0.706010 -1.593320 11 1 0 1.222845 1.737533 -0.134526 12 1 0 2.116170 0.190249 -0.134526 13 6 0 -1.232553 0.711615 -0.503188 14 1 0 -2.116170 0.190249 -0.134526 15 1 0 -1.222845 1.737533 -0.134526 16 1 0 -1.222845 0.706010 -1.593320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786650 0.000000 4 H 1.090190 1.786650 1.786650 0.000000 5 C 2.465105 3.409058 2.686522 2.686522 0.000000 6 H 2.686522 3.680097 2.445691 3.028782 1.090190 7 H 3.409058 4.232341 3.680097 3.680097 1.090190 8 H 2.686522 3.680097 3.028782 2.445691 1.090190 9 C 2.465105 2.686522 3.409058 2.686522 2.465105 10 H 3.409058 3.680097 4.232341 3.680097 2.686522 11 H 2.686522 2.445691 3.680097 3.028782 3.409058 12 H 2.686522 3.028782 3.680097 2.445691 2.686522 13 C 2.465105 2.686522 2.686522 3.409058 2.465105 14 H 2.686522 3.028782 2.445691 3.680097 2.686522 15 H 2.686522 2.445691 3.028782 3.680097 3.409058 16 H 3.409058 3.680097 3.680097 4.232341 2.686522 17 N 1.509563 2.128960 2.128960 2.128960 1.509563 6 7 8 9 10 6 H 0.000000 7 H 1.786650 0.000000 8 H 1.786650 1.786650 0.000000 9 C 3.409058 2.686522 2.686522 0.000000 10 H 3.680097 2.445691 3.028782 1.090190 0.000000 11 H 4.232341 3.680097 3.680097 1.090190 1.786650 12 H 3.680097 3.028782 2.445691 1.090190 1.786650 13 C 2.686522 2.686522 3.409058 2.465105 2.686522 14 H 2.445691 3.028782 3.680097 3.409058 3.680097 15 H 3.680097 3.680097 4.232341 2.686522 3.028782 16 H 3.028782 2.445691 3.680097 2.686522 2.445691 17 N 2.128960 2.128960 2.128960 1.509563 2.128960 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 C 2.686522 3.409058 0.000000 14 H 3.680097 4.232341 1.090190 0.000000 15 H 2.445691 3.680097 1.090190 1.786650 0.000000 16 H 3.028782 3.680097 1.090190 1.786650 1.786650 17 N 2.128960 2.128960 1.509563 2.128960 2.128960 16 17 16 H 0.000000 17 N 2.128960 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 0.871546 0.871546 0.871546 2 1 0 1.496358 1.496358 0.233006 3 1 0 0.233006 1.496358 1.496358 4 1 0 1.496358 0.233006 1.496358 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233006 -1.496358 -1.496358 11 1 0 1.496358 -0.233006 -1.496358 12 1 0 1.496358 -1.496358 -0.233006 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -1.496358 1.496358 -0.233006 15 1 0 -0.233006 1.496358 -1.496358 16 1 0 -1.496358 0.233006 -1.496358 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168338 4.6168338 4.6168338 ********************************************************************** 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 -- -14.64878 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80743 Alpha occ. eigenvalues -- -0.69891 -0.69891 -0.69891 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01160 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00429 -0.00429 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37125 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67851 0.67851 0.67851 0.67959 Alpha virt. eigenvalues -- 0.72999 0.73116 0.73116 0.73116 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27491 1.27491 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58810 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63909 1.63909 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82221 1.82221 1.82221 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90598 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92349 1.92349 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47214 2.47826 2.47826 2.47826 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71255 2.71255 2.75259 Alpha virt. eigenvalues -- 2.75259 2.75259 2.95979 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20517 3.20517 3.20517 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32433 3.32433 3.96302 Alpha virt. eigenvalues -- 4.31121 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64878 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00000 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00000 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00000 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00002 -0.00008 -0.00008 -0.00011 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0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00062 0.00062 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09196 0.10133 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 112 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 113 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09196 0.10133 113 3PX 0.00000 0.00000 0.00021 114 3PY 0.00000 0.00000 0.00000 0.00026 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09196 0.10133 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05981 122 2S -0.02646 0.40081 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53109 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53109 126 3S -0.03896 0.38784 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15966 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15966 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64219 127 3PX 0.00000 0.18063 128 3PY 0.00000 0.00000 0.18063 129 3PZ 0.00000 0.00000 0.00000 0.18063 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 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 0.69692 4 2PY 0.69692 5 2PZ 0.69692 6 3S 0.60783 7 3PX 0.27016 8 3PY 0.27016 9 3PZ 0.27016 10 4XX -0.01202 11 4YY -0.01202 12 4ZZ -0.01202 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00420 19 3PY 0.00420 20 3PZ 0.00345 21 3 H 1S 0.52576 22 2S 0.28075 23 3PX 0.00345 24 3PY 0.00420 25 3PZ 0.00420 26 4 H 1S 0.52576 27 2S 0.28075 28 3PX 0.00420 29 3PY 0.00345 30 3PZ 0.00420 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69692 34 2PY 0.69692 35 2PZ 0.69692 36 3S 0.60783 37 3PX 0.27016 38 3PY 0.27016 39 3PZ 0.27016 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28075 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28075 58 3PX 0.00345 59 3PY 0.00420 60 3PZ 0.00420 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69692 64 2PY 0.69692 65 2PZ 0.69692 66 3S 0.60783 67 3PX 0.27016 68 3PY 0.27016 69 3PZ 0.27016 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00420 89 3PY 0.00420 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69692 94 2PY 0.69692 95 2PZ 0.69692 96 3S 0.60783 97 3PX 0.27016 98 3PY 0.27016 99 3PZ 0.27016 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28075 108 3PX 0.00420 109 3PY 0.00420 110 3PZ 0.00345 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00345 114 3PY 0.00420 115 3PZ 0.00420 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00420 119 3PY 0.00345 120 3PZ 0.00420 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82465 124 2PY 0.82465 125 2PZ 0.82465 126 3S 0.88684 127 3PX 0.41434 128 3PY 0.41434 129 3PZ 0.41434 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 4.928632 0.390117 0.390117 0.390117 -0.045902 -0.002989 2 H 0.390117 0.499903 -0.023033 -0.023033 0.003861 0.000010 3 H 0.390117 -0.023033 0.499903 -0.023033 -0.002989 0.003156 4 H 0.390117 -0.023033 -0.023033 0.499903 -0.002989 -0.000389 5 C -0.045902 0.003861 -0.002989 -0.002989 4.928632 0.390117 6 H -0.002989 0.000010 0.003156 -0.000389 0.390117 0.499903 7 H 0.003861 -0.000192 0.000010 0.000010 0.390117 -0.023033 8 H -0.002989 0.000010 -0.000389 0.003156 0.390117 -0.023033 9 C -0.045902 -0.002989 0.003861 -0.002989 -0.045902 0.003861 10 H 0.003861 0.000010 -0.000192 0.000010 -0.002989 0.000010 11 H -0.002989 0.003156 0.000010 -0.000389 0.003861 -0.000192 12 H -0.002989 -0.000389 0.000010 0.003156 -0.002989 0.000010 13 C -0.045902 -0.002989 -0.002989 0.003861 -0.045902 -0.002989 14 H -0.002989 -0.000389 0.003156 0.000010 -0.002989 0.003156 15 H -0.002989 0.003156 -0.000389 0.000010 0.003861 0.000010 16 H 0.003861 0.000010 0.000010 -0.000192 -0.002989 -0.000389 17 N 0.240630 -0.028842 -0.028842 -0.028842 0.240630 -0.028842 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045902 0.003861 -0.002989 -0.002989 2 H -0.000192 0.000010 -0.002989 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003861 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002989 0.000010 -0.000389 0.003156 5 C 0.390117 0.390117 -0.045902 -0.002989 0.003861 -0.002989 6 H -0.023033 -0.023033 0.003861 0.000010 -0.000192 0.000010 7 H 0.499903 -0.023033 -0.002989 0.003156 0.000010 -0.000389 8 H -0.023033 0.499903 -0.002989 -0.000389 0.000010 0.003156 9 C -0.002989 -0.002989 4.928632 0.390117 0.390117 0.390117 10 H 0.003156 -0.000389 0.390117 0.499903 -0.023033 -0.023033 11 H 0.000010 0.000010 0.390117 -0.023033 0.499903 -0.023033 12 H -0.000389 0.003156 0.390117 -0.023033 -0.023033 0.499903 13 C -0.002989 0.003861 -0.045902 -0.002989 -0.002989 0.003861 14 H -0.000389 0.000010 0.003861 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002989 -0.000389 0.003156 0.000010 16 H 0.003156 0.000010 -0.002989 0.003156 -0.000389 0.000010 17 N -0.028842 -0.028842 0.240630 -0.028842 -0.028842 -0.028842 13 14 15 16 17 1 C -0.045902 -0.002989 -0.002989 0.003861 0.240630 2 H -0.002989 -0.000389 0.003156 0.000010 -0.028842 3 H -0.002989 0.003156 -0.000389 0.000010 -0.028842 4 H 0.003861 0.000010 0.000010 -0.000192 -0.028842 5 C -0.045902 -0.002989 0.003861 -0.002989 0.240630 6 H -0.002989 0.003156 0.000010 -0.000389 -0.028842 7 H -0.002989 -0.000389 0.000010 0.003156 -0.028842 8 H 0.003861 0.000010 -0.000192 0.000010 -0.028842 9 C -0.045902 0.003861 -0.002989 -0.002989 0.240630 10 H -0.002989 0.000010 -0.000389 0.003156 -0.028842 11 H -0.002989 0.000010 0.003156 -0.000389 -0.028842 12 H 0.003861 -0.000192 0.000010 0.000010 -0.028842 13 C 4.928632 0.390117 0.390117 0.390117 0.240630 14 H 0.390117 0.499903 -0.023033 -0.023033 -0.028842 15 H 0.390117 -0.023033 0.499903 -0.023033 -0.028842 16 H 0.390117 -0.023033 -0.023033 0.499903 -0.028842 17 N 0.240630 -0.028842 -0.028842 -0.028842 6.780791 Mulliken charges: 1 1 C -0.195557 2 H 0.181620 3 H 0.181620 4 H 0.181620 5 C -0.195557 6 H 0.181620 7 H 0.181620 8 H 0.181620 9 C -0.195557 10 H 0.181620 11 H 0.181620 12 H 0.181620 13 C -0.195557 14 H 0.181620 15 H 0.181620 16 H 0.181620 17 N -0.397214 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349304 5 C 0.349304 9 C 0.349304 13 C 0.349304 17 N -0.397214 Electronic spatial extent (au): = 447.1622 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= -25.8378 YY= -25.8378 ZZ= -25.8378 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= 0.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1136 YYYY= -181.1136 ZZZZ= -181.1136 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9905 XXZZ= -53.9905 YYZZ= -53.9905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130776416889D+02 E-N=-9.116156905313D+02 KE= 2.120108957183D+02 Symmetry A KE= 8.621757027284D+01 Symmetry B1 KE= 4.193110848182D+01 Symmetry B2 KE= 4.193110848182D+01 Symmetry B3 KE= 4.193110848182D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648776 21.960540 2 (T2)--O -10.414356 15.884883 3 (T2)--O -10.414356 15.884883 4 (T2)--O -10.414356 15.884883 5 (A1)--O -10.414338 15.880952 6 (A1)--O -1.196361 1.779325 7 (T2)--O -0.925520 1.425022 8 (T2)--O -0.925520 1.425022 9 (T2)--O -0.925520 1.425022 10 (A1)--O -0.807433 1.477608 11 (T2)--O -0.698915 1.209659 12 (T2)--O -0.698915 1.209659 13 (T2)--O -0.698915 1.209659 14 (E)--O -0.622465 1.005180 15 (E)--O -0.622465 1.005180 16 (T1)--O -0.580355 1.123467 17 (T1)--O -0.580355 1.123467 18 (T1)--O -0.580355 1.123467 19 (T2)--O -0.579321 1.322522 20 (T2)--O -0.579321 1.322522 21 (T2)--O -0.579321 1.322522 22 (A1)--V -0.133052 1.098002 23 (A1)--V -0.068661 1.894007 24 (T2)--V -0.066643 1.237379 25 (T2)--V -0.066643 1.237379 26 (T2)--V -0.066643 1.237379 27 (T2)--V -0.026328 1.423065 28 (T2)--V -0.026328 1.423065 29 (T2)--V -0.026328 1.423065 30 (E)--V -0.011603 0.925559 31 (E)--V -0.011603 0.925559 32 (T2)--V -0.004295 1.250408 33 (T2)--V -0.004295 1.250408 34 (T2)--V -0.004295 1.250408 35 (T1)--V 0.038862 1.082408 36 (T1)--V 0.038862 1.082408 37 (T1)--V 0.038862 1.082408 38 (T2)--V 0.291644 1.860549 39 (T2)--V 0.291644 1.860549 40 (T2)--V 0.291644 1.860549 41 (E)--V 0.296787 1.612231 42 (E)--V 0.296787 1.612231 43 (A1)--V 0.371247 2.561416 44 (T2)--V 0.448392 1.799486 45 (T2)--V 0.448392 1.799486 46 (T2)--V 0.448392 1.799486 47 (T2)--V 0.548238 2.690097 48 (T2)--V 0.548238 2.690097 49 (T2)--V 0.548238 2.690097 50 (T1)--V 0.624771 2.184185 51 (T1)--V 0.624771 2.184185 52 (T1)--V 0.624771 2.184185 53 (T1)--V 0.678514 2.039324 54 (T1)--V 0.678514 2.039324 55 (T1)--V 0.678514 2.039324 56 (A1)--V 0.679594 2.465133 57 (A1)--V 0.729993 2.008426 58 (T2)--V 0.731160 2.542708 59 (T2)--V 0.731160 2.542708 60 (T2)--V 0.731160 2.542708 61 (E)--V 0.738273 2.409753 62 (E)--V 0.738273 2.409753 63 (T2)--V 0.779150 2.514906 64 (T2)--V 0.779150 2.514906 65 (T2)--V 0.779150 2.514906 66 (E)--V 1.035898 2.366708 67 (E)--V 1.035898 2.366708 68 (T2)--V 1.274912 2.475839 69 (T2)--V 1.274912 2.475839 70 (T2)--V 1.274912 2.475839 71 (T1)--V 1.302839 2.559907 72 (T1)--V 1.302839 2.559907 73 (T1)--V 1.302839 2.559907 74 (A1)--V 1.588100 3.270629 75 (T2)--V 1.618712 3.118893 76 (T2)--V 1.618712 3.118893 77 (T2)--V 1.618712 3.118893 78 (E)--V 1.639094 2.948497 79 (E)--V 1.639094 2.948497 80 (T2)--V 1.692728 3.371922 81 (T2)--V 1.692728 3.371922 82 (T2)--V 1.692728 3.371922 83 (T1)--V 1.822211 2.892499 84 (T1)--V 1.822211 2.892499 85 (T1)--V 1.822211 2.892499 86 (A2)--V 1.836556 2.834208 87 (T2)--V 1.868449 3.234588 88 (T2)--V 1.868449 3.234588 89 (T2)--V 1.868449 3.234588 90 (A1)--V 1.905976 3.698455 91 (T1)--V 1.913099 3.202294 92 (T1)--V 1.913099 3.202294 93 (T1)--V 1.913099 3.202294 94 (E)--V 1.923493 3.138694 95 (E)--V 1.923493 3.138694 96 (T2)--V 2.105000 3.465403 97 (T2)--V 2.105000 3.465403 98 (T2)--V 2.105000 3.465403 99 (T1)--V 2.218243 3.347381 100 (T1)--V 2.218243 3.347381 101 (T1)--V 2.218243 3.347381 102 (E)--V 2.407223 3.679608 103 (E)--V 2.407223 3.679608 104 (T2)--V 2.441364 3.627168 105 (T2)--V 2.441364 3.627168 106 (T2)--V 2.441364 3.627168 107 (A1)--V 2.472141 3.568378 108 (T2)--V 2.478255 3.769686 109 (T2)--V 2.478255 3.769686 110 (T2)--V 2.478255 3.769686 111 (T1)--V 2.664006 3.788356 112 (T1)--V 2.664006 3.788356 113 (T1)--V 2.664006 3.788356 114 (E)--V 2.712551 4.020387 115 (E)--V 2.712551 4.020387 116 (T2)--V 2.752587 4.201412 117 (T2)--V 2.752587 4.201412 118 (T2)--V 2.752587 4.201412 119 (A1)--V 2.959788 4.909430 120 (T2)--V 3.037593 4.951263 121 (T2)--V 3.037593 4.951263 122 (T2)--V 3.037593 4.951263 123 (T1)--V 3.205173 5.056503 124 (T1)--V 3.205173 5.056503 125 (T1)--V 3.205173 5.056503 126 (T2)--V 3.233223 5.098887 127 (T2)--V 3.233223 5.098887 128 (T2)--V 3.233223 5.098887 129 (E)--V 3.324335 5.146934 130 (E)--V 3.324335 5.146934 131 (A1)--V 3.963023 10.540355 132 (A1)--V 4.311215 10.095623 133 (T2)--V 4.331699 10.115335 134 (T2)--V 4.331699 10.115335 135 (T2)--V 4.331699 10.115335 Total kinetic energy from orbitals= 2.120108957183D+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]+ Opt+Freq 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 -10.29168 2 C 1 S Val( 2S) 1.11524 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10846 4 C 1 S Ryd( 4S) 0.00001 4.13151 5 C 1 px Val( 2p) 1.11806 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48240 7 C 1 py Val( 2p) 1.11806 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11806 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48240 11 C 1 dxy Ryd( 3d) 0.00114 2.26501 12 C 1 dxz Ryd( 3d) 0.00114 2.26501 13 C 1 dyz Ryd( 3d) 0.00114 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85419 15 C 1 dz2 Ryd( 3d) 0.00017 1.85419 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47458 18 H 2 px Ryd( 2p) 0.00019 2.37449 19 H 2 py Ryd( 2p) 0.00019 2.37449 20 H 2 pz Ryd( 2p) 0.00012 2.35341 21 H 3 S Val( 1S) 0.72994 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47458 23 H 3 px Ryd( 2p) 0.00012 2.35341 24 H 3 py Ryd( 2p) 0.00019 2.37449 25 H 3 pz Ryd( 2p) 0.00019 2.37449 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47458 28 H 4 px Ryd( 2p) 0.00019 2.37449 29 H 4 py Ryd( 2p) 0.00012 2.35341 30 H 4 pz Ryd( 2p) 0.00019 2.37449 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11524 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13151 35 C 5 px Val( 2p) 1.11806 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48240 37 C 5 py Val( 2p) 1.11806 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11806 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48240 41 C 5 dxy Ryd( 3d) 0.00114 2.26501 42 C 5 dxz Ryd( 3d) 0.00114 2.26501 43 C 5 dyz Ryd( 3d) 0.00114 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85419 45 C 5 dz2 Ryd( 3d) 0.00017 1.85419 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47458 48 H 6 px Ryd( 2p) 0.00019 2.37449 49 H 6 py Ryd( 2p) 0.00012 2.35341 50 H 6 pz Ryd( 2p) 0.00019 2.37449 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47458 53 H 7 px Ryd( 2p) 0.00019 2.37449 54 H 7 py Ryd( 2p) 0.00019 2.37449 55 H 7 pz Ryd( 2p) 0.00012 2.35341 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00012 2.35341 59 H 8 py Ryd( 2p) 0.00019 2.37449 60 H 8 pz Ryd( 2p) 0.00019 2.37449 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11524 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13151 65 C 9 px Val( 2p) 1.11806 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48240 67 C 9 py Val( 2p) 1.11806 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48240 69 C 9 pz Val( 2p) 1.11806 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48240 71 C 9 dxy Ryd( 3d) 0.00114 2.26501 72 C 9 dxz Ryd( 3d) 0.00114 2.26501 73 C 9 dyz Ryd( 3d) 0.00114 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85419 75 C 9 dz2 Ryd( 3d) 0.00017 1.85419 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47458 78 H 10 px Ryd( 2p) 0.00012 2.35341 79 H 10 py Ryd( 2p) 0.00019 2.37449 80 H 10 pz Ryd( 2p) 0.00019 2.37449 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00019 2.37449 84 H 11 py Ryd( 2p) 0.00012 2.35341 85 H 11 pz Ryd( 2p) 0.00019 2.37449 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47458 88 H 12 px Ryd( 2p) 0.00019 2.37449 89 H 12 py Ryd( 2p) 0.00019 2.37449 90 H 12 pz Ryd( 2p) 0.00012 2.35341 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11524 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10846 94 C 13 S Ryd( 4S) 0.00001 4.13151 95 C 13 px Val( 2p) 1.11806 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48240 97 C 13 py Val( 2p) 1.11806 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48240 99 C 13 pz Val( 2p) 1.11806 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48240 101 C 13 dxy Ryd( 3d) 0.00114 2.26501 102 C 13 dxz Ryd( 3d) 0.00114 2.26501 103 C 13 dyz Ryd( 3d) 0.00114 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85419 105 C 13 dz2 Ryd( 3d) 0.00017 1.85419 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47458 108 H 14 px Ryd( 2p) 0.00019 2.37449 109 H 14 py Ryd( 2p) 0.00019 2.37449 110 H 14 pz Ryd( 2p) 0.00012 2.35341 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00012 2.35341 114 H 15 py Ryd( 2p) 0.00019 2.37449 115 H 15 pz Ryd( 2p) 0.00019 2.37449 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47458 118 H 16 px Ryd( 2p) 0.00019 2.37449 119 H 16 py Ryd( 2p) 0.00012 2.35341 120 H 16 pz Ryd( 2p) 0.00019 2.37449 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25391 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57269 124 N 17 S Ryd( 4S) 0.00000 3.84407 125 N 17 px Val( 2p) 1.34527 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77521 127 N 17 py Val( 2p) 1.34527 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77521 129 N 17 pz Val( 2p) 1.34527 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77521 131 N 17 dxy Ryd( 3d) 0.00106 2.14120 132 N 17 dxz Ryd( 3d) 0.00106 2.14120 133 N 17 dyz Ryd( 3d) 0.00106 2.14120 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71270 135 N 17 dz2 Ryd( 3d) 0.00070 1.71270 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48338 1.99947 4.46942 0.01449 6.48338 H 2 0.26905 0.00000 0.72994 0.00100 0.73095 H 3 0.26905 0.00000 0.72994 0.00100 0.73095 H 4 0.26905 0.00000 0.72994 0.00100 0.73095 C 5 -0.48338 1.99947 4.46942 0.01449 6.48338 H 6 0.26905 0.00000 0.72994 0.00100 0.73095 H 7 0.26905 0.00000 0.72994 0.00100 0.73095 H 8 0.26905 0.00000 0.72994 0.00100 0.73095 C 9 -0.48338 1.99947 4.46942 0.01449 6.48338 H 10 0.26905 0.00000 0.72994 0.00100 0.73095 H 11 0.26905 0.00000 0.72994 0.00100 0.73095 H 12 0.26905 0.00000 0.72994 0.00100 0.73095 C 13 -0.48338 1.99947 4.46942 0.01449 6.48338 H 14 0.26905 0.00000 0.72994 0.00100 0.73095 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26905 0.00000 0.72994 0.00100 0.73095 N 17 -0.29513 1.99950 5.28972 0.00591 7.29513 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 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 0.4843 0.0069 0.4843 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 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -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 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 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 0.4843 0.0069 0.4843 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 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -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 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 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 0.4843 0.0069 -0.4843 -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. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.4843 0.0069 -0.4843 -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 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 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 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.1956 -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 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 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 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 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%)d50.47( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 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 0.0293 0.0293 -0.0204 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 -0.0204 0.0293 0.0293 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 0.0293 -0.0204 0.0293 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 -0.1956 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 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 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 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -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%)d50.47( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0293 0.0204 0.0293 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 -0.0293 -0.0293 -0.0204 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 0.0204 -0.0293 0.0293 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 -0.1956 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 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 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 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 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%)d50.47( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0204 -0.0293 -0.0293 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 0.0293 0.0204 -0.0293 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 0.0293 -0.0293 0.0204 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 0.1956 -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 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 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 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -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%)d50.47( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0293 0.0293 0.0204 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 0.0204 0.0293 -0.0293 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 -0.0293 -0.0204 -0.0293 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( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9709 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2387 0.9709 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2387 0.0000 0.0000 0.0000 0.9709 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9711 0.2387 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2387 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9711 0.0000 0.0000 0.0000 0.2387 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 -0.4843 -0.0069 -0.4843 -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. (0.00458) 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 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) 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 -0.4843 -0.0069 -0.4843 -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. (0.00458) 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 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00458) 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 -0.4843 -0.0069 0.4843 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. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.4843 -0.0069 0.4843 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. (0.00458) 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 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 134. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - 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 /128. BD*( 1) C 9 - H 10 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 /134. BD*( 1) C 13 - H 16 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - 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 /129. BD*( 1) C 9 - H 11 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 /133. BD*( 1) C 13 - H 15 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 /121. BD*( 1) C 1 - H 3 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 /124. BD*( 1) C 5 - H 6 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - 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 /122. BD*( 1) C 1 - H 4 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 /126. BD*( 1) C 5 - H 8 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 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 45(v),125(v),128(v),134(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 23(v),120(v),129(v),133(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 89(v),121(v),124(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69098 23. RY*( 2) C 1 0.00304 0.69098 24. RY*( 3) C 1 0.00145 0.91454 25. RY*( 4) C 1 0.00027 0.83211 26. RY*( 5) C 1 0.00001 2.16124 27. RY*( 6) C 1 0.00001 2.16114 28. RY*( 7) C 1 0.00001 2.15987 29. RY*( 8) C 1 0.00001 1.83149 30. RY*( 9) C 1 0.00001 1.83148 31. RY*( 10) C 1 0.00000 3.88482 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.17026 34. RY*( 3) H 2 0.00005 2.15980 35. RY*( 4) H 2 0.00000 2.77203 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15980 39. RY*( 4) H 3 0.00000 2.77203 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00006 2.17026 42. RY*( 3) H 4 0.00005 2.15980 43. RY*( 4) H 4 0.00000 2.77203 44. RY*( 1) C 5 0.00304 0.69098 45. RY*( 2) C 5 0.00304 0.69098 46. RY*( 3) C 5 0.00145 0.91454 47. RY*( 4) C 5 0.00027 0.83211 48. RY*( 5) C 5 0.00001 2.16124 49. RY*( 6) C 5 0.00001 2.16114 50. RY*( 7) C 5 0.00001 2.15987 51. RY*( 8) C 5 0.00001 1.83149 52. RY*( 9) C 5 0.00001 1.83148 53. RY*( 10) C 5 0.00000 3.88482 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00006 2.17026 56. RY*( 3) H 6 0.00005 2.15980 57. RY*( 4) H 6 0.00000 2.77203 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.17026 60. RY*( 3) H 7 0.00005 2.15980 61. RY*( 4) H 7 0.00000 2.77203 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15980 65. RY*( 4) H 8 0.00000 2.77203 66. RY*( 1) C 9 0.00304 0.69098 67. RY*( 2) C 9 0.00304 0.69098 68. RY*( 3) C 9 0.00145 0.91454 69. RY*( 4) C 9 0.00027 0.83211 70. RY*( 5) C 9 0.00001 2.16124 71. RY*( 6) C 9 0.00001 2.16114 72. RY*( 7) C 9 0.00001 2.15987 73. RY*( 8) C 9 0.00001 1.83149 74. RY*( 9) C 9 0.00001 1.83148 75. RY*( 10) C 9 0.00000 3.88482 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00006 2.17026 78. RY*( 3) H 10 0.00005 2.15980 79. RY*( 4) H 10 0.00000 2.77203 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17026 82. RY*( 3) H 11 0.00005 2.15980 83. RY*( 4) H 11 0.00000 2.77203 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.17026 86. RY*( 3) H 12 0.00005 2.15980 87. RY*( 4) H 12 0.00000 2.77203 88. RY*( 1) C 13 0.00304 0.69098 89. RY*( 2) C 13 0.00304 0.69098 90. RY*( 3) C 13 0.00145 0.91454 91. RY*( 4) C 13 0.00027 0.83211 92. RY*( 5) C 13 0.00001 2.16124 93. RY*( 6) C 13 0.00001 2.16114 94. RY*( 7) C 13 0.00001 2.15987 95. RY*( 8) C 13 0.00001 1.83149 96. RY*( 9) C 13 0.00001 1.83148 97. RY*( 10) C 13 0.00000 3.88482 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00006 2.17026 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77203 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17026 104. RY*( 3) H 15 0.00005 2.15980 105. RY*( 4) H 15 0.00000 2.77203 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.17026 108. RY*( 3) H 16 0.00005 2.15980 109. RY*( 4) H 16 0.00000 2.77203 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57239 113. RY*( 4) N 17 0.00058 2.12433 114. RY*( 5) N 17 0.00058 2.12433 115. RY*( 6) N 17 0.00058 2.12433 116. RY*( 7) N 17 0.00022 0.78982 117. RY*( 8) N 17 0.00022 0.78982 118. RY*( 9) N 17 0.00022 0.78982 119. RY*( 10) N 17 0.00000 3.84407 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06145 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06145 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3027%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-019|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DS3817|21-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom= connectivity integral=grid=ultrafine||[N(CH3)4]+ Opt+Freq||1,1|C,0.000 0000018,-0.0000000028,1.5095625578|H,0.0000000009,1.0315226056,1.86237 20684|H,-0.8933247811,-0.5157613092,1.8623720666|H,0.893324787,-0.5157 613068,1.8623720644|C,0.0000000013,-1.4232292261,-0.50318752|H,-0.8933 247816,-1.9277816575,-0.1345262682|H,-0.0000000001,-1.4120203491,-1.59 3319532|H,0.8933247864,-1.9277816551,-0.1345262704|C,1.2325526644,0.71 16146161,-0.5031875176|H,1.2228454927,0.7060101806,-1.5933195296|H,1.2 228454931,1.737532787,-0.134526264|H,2.1161702791,0.1902488746,-0.1345 26268|C,-1.2325526675,0.7116146128,-0.5031875146|H,-2.11617028,0.19024 88689,-0.1345262628|H,-1.222845498,1.7375327837,-0.1345262611|H,-1.222 8454984,0.7060101773,-1.5933195266|N,0.,0.,0.0000000014||Version=EM64W -G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=4.497e-009|RMSF=2.114e-005 |Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SG D(H2)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 13:17:23 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ds3817\Comp_Lab\3rdyearlab\ds3817_[N(CH3)4]+_opt+freq_2.chk" ------------------- [N(CH3)4]+ Opt+Freq ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000000018,-0.0000000028,1.5095625578 H,0,0.0000000009,1.0315226056,1.8623720684 H,0,-0.8933247811,-0.5157613092,1.8623720666 H,0,0.893324787,-0.5157613068,1.8623720644 C,0,0.0000000013,-1.4232292261,-0.50318752 H,0,-0.8933247816,-1.9277816575,-0.1345262682 H,0,-0.0000000001,-1.4120203491,-1.593319532 H,0,0.8933247864,-1.9277816551,-0.1345262704 C,0,1.2325526644,0.7116146161,-0.5031875176 H,0,1.2228454927,0.7060101806,-1.5933195296 H,0,1.2228454931,1.737532787,-0.134526264 H,0,2.1161702791,0.1902488746,-0.134526268 C,0,-1.2325526675,0.7116146128,-0.5031875146 H,0,-2.11617028,0.1902488689,-0.1345262628 H,0,-1.222845498,1.7375327837,-0.1345262611 H,0,-1.2228454984,0.7060101773,-1.5933195266 N,0,0.,0.,0.0000000014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5096 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5096 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5096 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0538 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0538 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8821 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0538 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8821 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8821 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0538 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0538 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8821 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0538 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.8821 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.8821 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0538 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0538 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8821 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0538 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8821 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.8821 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0538 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0538 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8821 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0538 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8821 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8821 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -180.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -180.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -180.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -60.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509563 2 1 0 0.000000 1.031523 1.862372 3 1 0 -0.893325 -0.515761 1.862372 4 1 0 0.893325 -0.515761 1.862372 5 6 0 0.000000 -1.423229 -0.503188 6 1 0 -0.893325 -1.927782 -0.134526 7 1 0 0.000000 -1.412020 -1.593320 8 1 0 0.893325 -1.927782 -0.134526 9 6 0 1.232553 0.711615 -0.503188 10 1 0 1.222845 0.706010 -1.593320 11 1 0 1.222845 1.737533 -0.134526 12 1 0 2.116170 0.190249 -0.134526 13 6 0 -1.232553 0.711615 -0.503188 14 1 0 -2.116170 0.190249 -0.134526 15 1 0 -1.222845 1.737533 -0.134526 16 1 0 -1.222845 0.706010 -1.593320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786650 0.000000 4 H 1.090190 1.786650 1.786650 0.000000 5 C 2.465105 3.409058 2.686522 2.686522 0.000000 6 H 2.686522 3.680097 2.445691 3.028782 1.090190 7 H 3.409058 4.232341 3.680097 3.680097 1.090190 8 H 2.686522 3.680097 3.028782 2.445691 1.090190 9 C 2.465105 2.686522 3.409058 2.686522 2.465105 10 H 3.409058 3.680097 4.232341 3.680097 2.686522 11 H 2.686522 2.445691 3.680097 3.028782 3.409058 12 H 2.686522 3.028782 3.680097 2.445691 2.686522 13 C 2.465105 2.686522 2.686522 3.409058 2.465105 14 H 2.686522 3.028782 2.445691 3.680097 2.686522 15 H 2.686522 2.445691 3.028782 3.680097 3.409058 16 H 3.409058 3.680097 3.680097 4.232341 2.686522 17 N 1.509563 2.128960 2.128960 2.128960 1.509563 6 7 8 9 10 6 H 0.000000 7 H 1.786650 0.000000 8 H 1.786650 1.786650 0.000000 9 C 3.409058 2.686522 2.686522 0.000000 10 H 3.680097 2.445691 3.028782 1.090190 0.000000 11 H 4.232341 3.680097 3.680097 1.090190 1.786650 12 H 3.680097 3.028782 2.445691 1.090190 1.786650 13 C 2.686522 2.686522 3.409058 2.465105 2.686522 14 H 2.445691 3.028782 3.680097 3.409058 3.680097 15 H 3.680097 3.680097 4.232341 2.686522 3.028782 16 H 3.028782 2.445691 3.680097 2.686522 2.445691 17 N 2.128960 2.128960 2.128960 1.509563 2.128960 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 C 2.686522 3.409058 0.000000 14 H 3.680097 4.232341 1.090190 0.000000 15 H 2.445691 3.680097 1.090190 1.786650 0.000000 16 H 3.028782 3.680097 1.090190 1.786650 1.786650 17 N 2.128960 2.128960 1.509563 2.128960 2.128960 16 17 16 H 0.000000 17 N 2.128960 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 0.871546 0.871546 0.871546 2 1 0 1.496358 1.496358 0.233006 3 1 0 0.233006 1.496358 1.496358 4 1 0 1.496358 0.233006 1.496358 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233006 -1.496358 -1.496358 11 1 0 1.496358 -0.233006 -1.496358 12 1 0 1.496358 -1.496358 -0.233006 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -1.496358 1.496358 -0.233006 15 1 0 -0.233006 1.496358 -1.496358 16 1 0 -1.496358 0.233006 -1.496358 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168338 4.6168338 4.6168338 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 213.0776416889 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ds3817\Comp_Lab\3rdyearlab\ds3817_[N(CH3)4]+_opt+freq_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. SCF Done: E(RB3LYP) = -214.181284164 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.59D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-11 1.11D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.72D-14 4.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.25D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.64878 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80743 Alpha occ. eigenvalues -- -0.69891 -0.69891 -0.69891 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01160 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00429 -0.00429 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37125 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67851 0.67851 0.67851 0.67959 Alpha virt. eigenvalues -- 0.72999 0.73116 0.73116 0.73116 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27491 1.27491 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58810 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63909 1.63909 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82221 1.82221 1.82221 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90598 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92349 1.92349 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47214 2.47826 2.47826 2.47826 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71255 2.71255 2.75259 Alpha virt. eigenvalues -- 2.75259 2.75259 2.95979 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20517 3.20517 3.20517 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32433 3.32433 3.96302 Alpha virt. eigenvalues -- 4.31121 4.33170 4.33170 4.33170 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64878 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00002 0.00160 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00000 14 4XZ 0.00010 -0.00008 -0.00008 0.00003 0.00000 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00000 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00004 0.00009 0.00002 -0.00002 0.00004 20 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 24 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 25 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX 0.00004 -0.00002 0.00009 0.00002 0.00004 29 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 30 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 31 5 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 32 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 33 2PX 0.00016 -0.00037 0.00021 -0.00021 0.00021 34 2PY 0.00016 -0.00021 0.00021 -0.00037 0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 36 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 37 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 38 3PY -0.00004 0.00002 -0.00002 0.00160 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 41 4YY 0.00010 0.00436 -0.00436 0.00445 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00000 44 4XZ -0.00010 -0.00008 0.00008 0.00003 0.00000 45 4YZ -0.00010 0.00003 0.00008 -0.00008 0.00000 46 6 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 47 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 48 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 49 3PY -0.00002 -0.00008 0.00008 -0.00011 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 -0.00002 -0.00002 0.00009 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 57 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 58 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00009 -0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 61 9 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 62 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 63 2PX -0.00016 -0.00037 0.00021 0.00021 -0.00021 64 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 65 2PZ 0.00016 0.00021 -0.00037 -0.00021 0.00021 66 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 67 3PX 0.00004 0.00160 -0.00002 -0.00002 -0.00018 68 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 69 3PZ -0.00004 -0.00002 0.00160 0.00002 0.00018 70 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 71 4YY 0.00010 -0.00436 0.00436 0.00445 -0.00457 72 4ZZ 0.00010 -0.00436 0.00445 0.00436 -0.00457 73 4XY -0.00010 0.00008 0.00003 -0.00008 0.00000 74 4XZ -0.00010 0.00008 -0.00008 0.00003 0.00000 75 4YZ 0.00010 0.00003 0.00008 0.00008 0.00000 76 10 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 77 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 78 3PX 0.00002 -0.00011 0.00008 0.00008 -0.00003 79 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 80 3PZ -0.00004 -0.00002 -0.00002 0.00009 -0.00004 81 11 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 82 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 83 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 84 3PY -0.00002 0.00008 -0.00008 -0.00011 0.00003 85 3PZ -0.00004 -0.00009 -0.00002 0.00002 -0.00004 86 12 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 87 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 88 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 89 3PY -0.00004 -0.00009 0.00002 -0.00002 -0.00004 90 3PZ -0.00002 0.00008 -0.00011 -0.00008 0.00003 91 13 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 92 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 93 2PX 0.00016 -0.00037 -0.00021 0.00021 0.00021 94 2PY -0.00016 0.00021 0.00021 -0.00037 -0.00021 95 2PZ 0.00016 -0.00021 -0.00037 0.00021 0.00021 96 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 97 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 98 3PY 0.00004 -0.00002 -0.00002 0.00160 -0.00018 99 3PZ -0.00004 0.00002 0.00160 -0.00002 0.00018 100 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 101 4YY 0.00010 0.00436 0.00436 -0.00445 -0.00457 102 4ZZ 0.00010 0.00436 0.00445 -0.00436 -0.00457 103 4XY -0.00010 -0.00008 0.00003 0.00008 0.00000 104 4XZ 0.00010 0.00008 0.00008 0.00003 0.00000 105 4YZ -0.00010 0.00003 -0.00008 0.00008 0.00000 106 14 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 107 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 108 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 109 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 110 3PZ -0.00002 -0.00008 -0.00011 0.00008 0.00003 111 15 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 112 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 113 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 114 3PY 0.00004 -0.00002 -0.00009 -0.00002 0.00004 115 3PZ -0.00004 0.00002 -0.00002 -0.00009 -0.00004 116 16 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 117 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 118 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 119 3PY 0.00002 0.00008 0.00008 -0.00011 -0.00003 120 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00000 0.00000 0.00000 0.00050 123 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 125 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 126 3S 0.00362 0.00000 0.00000 0.00000 0.00110 127 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00068 0.00000 129 3PZ 0.00000 0.00000 0.00068 0.00000 0.00000 130 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 131 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 132 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 133 4XY 0.00000 0.00000 -0.00034 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00034 0.00000 135 4YZ 0.00000 -0.00034 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80743 1 1 C 1S -0.05892 -0.09722 -0.09722 -0.09722 0.07372 2 2S 0.11089 0.19078 0.19078 0.19078 -0.14715 3 2PX -0.04264 0.01933 -0.02471 -0.02471 -0.07178 4 2PY -0.04264 -0.02471 0.01933 -0.02471 -0.07178 5 2PZ -0.04264 -0.02471 -0.02471 0.01933 -0.07178 6 3S 0.03493 0.16343 0.16343 0.16343 -0.17542 7 3PX 0.00245 0.00261 -0.00393 -0.00393 -0.00968 8 3PY 0.00245 -0.00393 0.00261 -0.00393 -0.00968 9 3PZ 0.00245 -0.00393 -0.00393 0.00261 -0.00968 10 4XX -0.00044 -0.00772 -0.00268 -0.00268 0.00446 11 4YY -0.00044 -0.00268 -0.00772 -0.00268 0.00446 12 4ZZ -0.00044 -0.00268 -0.00268 -0.00772 0.00446 13 4XY 0.00746 0.00058 0.00058 0.00301 0.00792 14 4XZ 0.00746 0.00058 0.00301 0.00058 0.00792 15 4YZ 0.00746 0.00301 0.00058 0.00058 0.00792 16 2 H 1S 0.02342 0.06941 0.06941 0.04840 -0.07938 17 2S 0.00347 0.01770 0.01770 0.00743 -0.03232 18 3PX -0.00232 -0.00329 -0.00433 -0.00317 0.00271 19 3PY -0.00232 -0.00433 -0.00329 -0.00317 0.00271 20 3PZ 0.00138 0.00360 0.00360 0.00361 -0.00416 21 3 H 1S 0.02342 0.04840 0.06941 0.06941 -0.07938 22 2S 0.00347 0.00743 0.01770 0.01770 -0.03232 23 3PX 0.00138 0.00361 0.00360 0.00360 -0.00416 24 3PY -0.00232 -0.00317 -0.00329 -0.00433 0.00271 25 3PZ -0.00232 -0.00317 -0.00433 -0.00329 0.00271 26 4 H 1S 0.02342 0.06941 0.04840 0.06941 -0.07938 27 2S 0.00347 0.01770 0.00743 0.01770 -0.03232 28 3PX -0.00232 -0.00329 -0.00317 -0.00433 0.00271 29 3PY 0.00138 0.00360 0.00361 0.00360 -0.00416 30 3PZ -0.00232 -0.00433 -0.00317 -0.00329 0.00271 31 5 C 1S -0.05892 0.09722 0.09722 -0.09722 0.07372 32 2S 0.11089 -0.19078 -0.19078 0.19078 -0.14715 33 2PX 0.04264 0.01933 -0.02471 0.02471 0.07178 34 2PY 0.04264 -0.02471 0.01933 0.02471 0.07178 35 2PZ -0.04264 0.02471 0.02471 0.01933 -0.07178 36 3S 0.03493 -0.16343 -0.16343 0.16343 -0.17542 37 3PX -0.00245 0.00261 -0.00393 0.00393 0.00968 38 3PY -0.00245 -0.00393 0.00261 0.00393 0.00968 39 3PZ 0.00245 0.00393 0.00393 0.00261 -0.00968 40 4XX -0.00044 0.00772 0.00268 -0.00268 0.00446 41 4YY -0.00044 0.00268 0.00772 -0.00268 0.00446 42 4ZZ -0.00044 0.00268 0.00268 -0.00772 0.00446 43 4XY 0.00746 -0.00058 -0.00058 0.00301 0.00792 44 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0.04163 -0.10595 0.06199 77 2S 0.00000 0.11748 -0.24924 -0.30648 -0.10727 78 3PX 0.00000 -0.00808 0.01714 0.23150 -0.08962 79 3PY 0.11904 0.26690 -0.01505 -0.17868 0.22209 80 3PZ -0.11904 -0.15826 -0.21544 -0.17868 -0.08726 81 11 H 1S -0.03246 -0.02624 -0.03781 -0.06199 0.10595 82 2S 0.31584 0.15711 0.22636 0.10727 0.30648 83 3PX -0.20772 -0.26571 0.02934 0.22209 -0.17868 84 3PY 0.22237 0.01081 0.01557 -0.08962 0.23150 85 3PZ 0.09616 -0.12042 0.23866 0.08726 0.17868 86 12 H 1S 0.03246 0.04587 -0.00382 -0.06199 0.06199 87 2S -0.31584 -0.27459 0.02288 0.10727 -0.10727 88 3PX 0.20772 0.14648 0.22362 0.22209 0.08726 89 3PY -0.09616 -0.10745 0.24478 0.08726 0.22209 90 3PZ -0.22237 -0.01889 0.00157 -0.08962 0.08962 91 13 C 1S 0.00000 0.00000 0.00000 0.03641 -0.03641 92 2S 0.00000 0.00000 0.00000 0.36452 -0.36452 93 2PX 0.00000 -0.04393 0.09320 -0.01291 0.04674 94 2PY 0.02473 0.05875 0.08464 0.04674 -0.01291 95 2PZ 0.02473 0.10267 -0.00856 -0.04674 0.04674 96 3S 0.00000 0.00000 0.00000 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1S 1.99207 32 2S 0.69482 33 2PX 0.69692 34 2PY 0.69692 35 2PZ 0.69692 36 3S 0.60783 37 3PX 0.27016 38 3PY 0.27016 39 3PZ 0.27016 40 4XX -0.01202 41 4YY -0.01202 42 4ZZ -0.01202 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52576 47 2S 0.28075 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52576 57 2S 0.28075 58 3PX 0.00345 59 3PY 0.00420 60 3PZ 0.00420 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69692 64 2PY 0.69692 65 2PZ 0.69692 66 3S 0.60783 67 3PX 0.27016 68 3PY 0.27016 69 3PZ 0.27016 70 4XX -0.01202 71 4YY -0.01202 72 4ZZ -0.01202 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00420 89 3PY 0.00420 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69692 94 2PY 0.69692 95 2PZ 0.69692 96 3S 0.60783 97 3PX 0.27016 98 3PY 0.27016 99 3PZ 0.27016 100 4XX -0.01202 101 4YY -0.01202 102 4ZZ -0.01202 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52576 107 2S 0.28075 108 3PX 0.00420 109 3PY 0.00420 110 3PZ 0.00345 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00345 114 3PY 0.00420 115 3PZ 0.00420 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00420 119 3PY 0.00345 120 3PZ 0.00420 121 17 N 1S 1.99176 122 2S 0.77961 123 2PX 0.82465 124 2PY 0.82465 125 2PZ 0.82465 126 3S 0.88684 127 3PX 0.41434 128 3PY 0.41434 129 3PZ 0.41434 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 4.928632 0.390117 0.390117 0.390117 -0.045902 -0.002989 2 H 0.390117 0.499903 -0.023033 -0.023033 0.003861 0.000010 3 H 0.390117 -0.023033 0.499903 -0.023033 -0.002989 0.003156 4 H 0.390117 -0.023033 -0.023033 0.499903 -0.002989 -0.000389 5 C -0.045902 0.003861 -0.002989 -0.002989 4.928632 0.390117 6 H -0.002989 0.000010 0.003156 -0.000389 0.390117 0.499903 7 H 0.003861 -0.000192 0.000010 0.000010 0.390117 -0.023033 8 H -0.002989 0.000010 -0.000389 0.003156 0.390117 -0.023033 9 C -0.045902 -0.002989 0.003861 -0.002989 -0.045902 0.003861 10 H 0.003861 0.000010 -0.000192 0.000010 -0.002989 0.000010 11 H -0.002989 0.003156 0.000010 -0.000389 0.003861 -0.000192 12 H -0.002989 -0.000389 0.000010 0.003156 -0.002989 0.000010 13 C -0.045902 -0.002989 -0.002989 0.003861 -0.045902 -0.002989 14 H -0.002989 -0.000389 0.003156 0.000010 -0.002989 0.003156 15 H -0.002989 0.003156 -0.000389 0.000010 0.003861 0.000010 16 H 0.003861 0.000010 0.000010 -0.000192 -0.002989 -0.000389 17 N 0.240630 -0.028841 -0.028841 -0.028841 0.240630 -0.028841 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045902 0.003861 -0.002989 -0.002989 2 H -0.000192 0.000010 -0.002989 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003861 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002989 0.000010 -0.000389 0.003156 5 C 0.390117 0.390117 -0.045902 -0.002989 0.003861 -0.002989 6 H -0.023033 -0.023033 0.003861 0.000010 -0.000192 0.000010 7 H 0.499903 -0.023033 -0.002989 0.003156 0.000010 -0.000389 8 H -0.023033 0.499903 -0.002989 -0.000389 0.000010 0.003156 9 C -0.002989 -0.002989 4.928632 0.390117 0.390117 0.390117 10 H 0.003156 -0.000389 0.390117 0.499903 -0.023033 -0.023033 11 H 0.000010 0.000010 0.390117 -0.023033 0.499903 -0.023033 12 H -0.000389 0.003156 0.390117 -0.023033 -0.023033 0.499903 13 C -0.002989 0.003861 -0.045902 -0.002989 -0.002989 0.003861 14 H -0.000389 0.000010 0.003861 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002989 -0.000389 0.003156 0.000010 16 H 0.003156 0.000010 -0.002989 0.003156 -0.000389 0.000010 17 N -0.028841 -0.028841 0.240630 -0.028841 -0.028841 -0.028841 13 14 15 16 17 1 C -0.045902 -0.002989 -0.002989 0.003861 0.240630 2 H -0.002989 -0.000389 0.003156 0.000010 -0.028841 3 H -0.002989 0.003156 -0.000389 0.000010 -0.028841 4 H 0.003861 0.000010 0.000010 -0.000192 -0.028841 5 C -0.045902 -0.002989 0.003861 -0.002989 0.240630 6 H -0.002989 0.003156 0.000010 -0.000389 -0.028841 7 H -0.002989 -0.000389 0.000010 0.003156 -0.028841 8 H 0.003861 0.000010 -0.000192 0.000010 -0.028841 9 C -0.045902 0.003861 -0.002989 -0.002989 0.240630 10 H -0.002989 0.000010 -0.000389 0.003156 -0.028841 11 H -0.002989 0.000010 0.003156 -0.000389 -0.028841 12 H 0.003861 -0.000192 0.000010 0.000010 -0.028841 13 C 4.928632 0.390117 0.390117 0.390117 0.240630 14 H 0.390117 0.499903 -0.023033 -0.023033 -0.028841 15 H 0.390117 -0.023033 0.499903 -0.023033 -0.028841 16 H 0.390117 -0.023033 -0.023033 0.499903 -0.028841 17 N 0.240630 -0.028841 -0.028841 -0.028841 6.780791 Mulliken charges: 1 1 C -0.195557 2 H 0.181620 3 H 0.181620 4 H 0.181620 5 C -0.195557 6 H 0.181620 7 H 0.181620 8 H 0.181620 9 C -0.195557 10 H 0.181620 11 H 0.181620 12 H 0.181620 13 C -0.195557 14 H 0.181620 15 H 0.181620 16 H 0.181620 17 N -0.397214 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349304 5 C 0.349304 9 C 0.349304 13 C 0.349304 17 N -0.397214 APT charges: 1 1 C 0.190857 2 H 0.049940 3 H 0.049940 4 H 0.049940 5 C 0.190857 6 H 0.049940 7 H 0.049940 8 H 0.049940 9 C 0.190857 10 H 0.049940 11 H 0.049940 12 H 0.049940 13 C 0.190857 14 H 0.049940 15 H 0.049940 16 H 0.049940 17 N -0.362711 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340678 5 C 0.340678 9 C 0.340678 13 C 0.340678 17 N -0.362711 Electronic spatial extent (au): = 447.1622 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= -25.8378 YY= -25.8378 ZZ= -25.8378 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= 0.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1136 YYYY= -181.1136 ZZZZ= -181.1136 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9905 XXZZ= -53.9905 YYZZ= -53.9905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130776416889D+02 E-N=-9.116156922416D+02 KE= 2.120108961400D+02 Symmetry A KE= 8.621757037088D+01 Symmetry B1 KE= 4.193110858972D+01 Symmetry B2 KE= 4.193110858972D+01 Symmetry B3 KE= 4.193110858972D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648777 21.960540 2 (T2)--O -10.414356 15.884883 3 (T2)--O -10.414356 15.884883 4 (T2)--O -10.414356 15.884883 5 (A1)--O -10.414338 15.880952 6 (A1)--O -1.196361 1.779325 7 (T2)--O -0.925520 1.425022 8 (T2)--O -0.925520 1.425022 9 (T2)--O -0.925520 1.425022 10 (A1)--O -0.807433 1.477608 11 (T2)--O -0.698915 1.209659 12 (T2)--O -0.698915 1.209659 13 (T2)--O -0.698915 1.209659 14 (E)--O -0.622465 1.005180 15 (E)--O -0.622465 1.005180 16 (T1)--O -0.580355 1.123467 17 (T1)--O -0.580355 1.123467 18 (T1)--O -0.580355 1.123467 19 (T2)--O -0.579321 1.322522 20 (T2)--O -0.579321 1.322522 21 (T2)--O -0.579321 1.322522 22 (A1)--V -0.133052 1.098002 23 (A1)--V -0.068661 1.894007 24 (T2)--V -0.066643 1.237379 25 (T2)--V -0.066643 1.237379 26 (T2)--V -0.066643 1.237379 27 (T2)--V -0.026328 1.423065 28 (T2)--V -0.026328 1.423065 29 (T2)--V -0.026328 1.423065 30 (E)--V -0.011603 0.925559 31 (E)--V -0.011603 0.925559 32 (T2)--V -0.004295 1.250408 33 (T2)--V -0.004295 1.250408 34 (T2)--V -0.004295 1.250408 35 (T1)--V 0.038862 1.082408 36 (T1)--V 0.038862 1.082408 37 (T1)--V 0.038862 1.082408 38 (T2)--V 0.291644 1.860549 39 (T2)--V 0.291644 1.860549 40 (T2)--V 0.291644 1.860549 41 (E)--V 0.296787 1.612231 42 (E)--V 0.296787 1.612231 43 (A1)--V 0.371247 2.561416 44 (T2)--V 0.448392 1.799486 45 (T2)--V 0.448392 1.799486 46 (T2)--V 0.448392 1.799486 47 (T2)--V 0.548238 2.690097 48 (T2)--V 0.548238 2.690097 49 (T2)--V 0.548238 2.690097 50 (T1)--V 0.624771 2.184185 51 (T1)--V 0.624771 2.184185 52 (T1)--V 0.624771 2.184185 53 (T1)--V 0.678514 2.039324 54 (T1)--V 0.678514 2.039324 55 (T1)--V 0.678514 2.039324 56 (A1)--V 0.679594 2.465133 57 (A1)--V 0.729993 2.008426 58 (T2)--V 0.731160 2.542708 59 (T2)--V 0.731160 2.542708 60 (T2)--V 0.731160 2.542708 61 (E)--V 0.738273 2.409753 62 (E)--V 0.738273 2.409753 63 (T2)--V 0.779150 2.514906 64 (T2)--V 0.779150 2.514906 65 (T2)--V 0.779150 2.514906 66 (E)--V 1.035898 2.366708 67 (E)--V 1.035898 2.366708 68 (T2)--V 1.274912 2.475839 69 (T2)--V 1.274912 2.475839 70 (T2)--V 1.274912 2.475839 71 (T1)--V 1.302839 2.559907 72 (T1)--V 1.302839 2.559907 73 (T1)--V 1.302839 2.559907 74 (A1)--V 1.588100 3.270629 75 (T2)--V 1.618712 3.118893 76 (T2)--V 1.618712 3.118893 77 (T2)--V 1.618712 3.118893 78 (E)--V 1.639094 2.948497 79 (E)--V 1.639094 2.948497 80 (T2)--V 1.692728 3.371922 81 (T2)--V 1.692728 3.371922 82 (T2)--V 1.692728 3.371922 83 (T1)--V 1.822211 2.892499 84 (T1)--V 1.822211 2.892499 85 (T1)--V 1.822211 2.892499 86 (A2)--V 1.836556 2.834208 87 (T2)--V 1.868449 3.234588 88 (T2)--V 1.868449 3.234588 89 (T2)--V 1.868449 3.234588 90 (A1)--V 1.905976 3.698455 91 (T1)--V 1.913099 3.202294 92 (T1)--V 1.913099 3.202294 93 (T1)--V 1.913099 3.202294 94 (E)--V 1.923493 3.138694 95 (E)--V 1.923493 3.138694 96 (T2)--V 2.105000 3.465403 97 (T2)--V 2.105000 3.465403 98 (T2)--V 2.105000 3.465403 99 (T1)--V 2.218243 3.347381 100 (T1)--V 2.218243 3.347381 101 (T1)--V 2.218243 3.347381 102 (E)--V 2.407223 3.679608 103 (E)--V 2.407223 3.679608 104 (T2)--V 2.441364 3.627168 105 (T2)--V 2.441364 3.627168 106 (T2)--V 2.441364 3.627168 107 (A1)--V 2.472141 3.568378 108 (T2)--V 2.478255 3.769686 109 (T2)--V 2.478255 3.769686 110 (T2)--V 2.478255 3.769686 111 (T1)--V 2.664006 3.788356 112 (T1)--V 2.664006 3.788356 113 (T1)--V 2.664006 3.788356 114 (E)--V 2.712551 4.020387 115 (E)--V 2.712551 4.020387 116 (T2)--V 2.752587 4.201412 117 (T2)--V 2.752587 4.201412 118 (T2)--V 2.752587 4.201412 119 (A1)--V 2.959788 4.909430 120 (T2)--V 3.037593 4.951263 121 (T2)--V 3.037593 4.951263 122 (T2)--V 3.037593 4.951263 123 (T1)--V 3.205173 5.056503 124 (T1)--V 3.205173 5.056503 125 (T1)--V 3.205173 5.056503 126 (T2)--V 3.233223 5.098887 127 (T2)--V 3.233223 5.098887 128 (T2)--V 3.233223 5.098887 129 (E)--V 3.324335 5.146934 130 (E)--V 3.324335 5.146934 131 (A1)--V 3.963023 10.540355 132 (A1)--V 4.311215 10.095623 133 (T2)--V 4.331699 10.115335 134 (T2)--V 4.331699 10.115335 135 (T2)--V 4.331699 10.115335 Total kinetic energy from orbitals= 2.120108961400D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.545 0.000 63.545 0.000 0.000 63.545 ******************************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]+ Opt+Freq 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 -10.29168 2 C 1 S Val( 2S) 1.11524 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10846 4 C 1 S Ryd( 4S) 0.00001 4.13151 5 C 1 px Val( 2p) 1.11806 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48240 7 C 1 py Val( 2p) 1.11806 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48240 9 C 1 pz Val( 2p) 1.11806 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48240 11 C 1 dxy Ryd( 3d) 0.00114 2.26501 12 C 1 dxz Ryd( 3d) 0.00114 2.26501 13 C 1 dyz Ryd( 3d) 0.00114 2.26501 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85419 15 C 1 dz2 Ryd( 3d) 0.00017 1.85419 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47458 18 H 2 px Ryd( 2p) 0.00019 2.37449 19 H 2 py Ryd( 2p) 0.00019 2.37449 20 H 2 pz Ryd( 2p) 0.00012 2.35341 21 H 3 S Val( 1S) 0.72994 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47458 23 H 3 px Ryd( 2p) 0.00012 2.35341 24 H 3 py Ryd( 2p) 0.00019 2.37449 25 H 3 pz Ryd( 2p) 0.00019 2.37449 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47458 28 H 4 px Ryd( 2p) 0.00019 2.37449 29 H 4 py Ryd( 2p) 0.00012 2.35341 30 H 4 pz Ryd( 2p) 0.00019 2.37449 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11524 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13151 35 C 5 px Val( 2p) 1.11806 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48240 37 C 5 py Val( 2p) 1.11806 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48240 39 C 5 pz Val( 2p) 1.11806 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48240 41 C 5 dxy Ryd( 3d) 0.00114 2.26501 42 C 5 dxz Ryd( 3d) 0.00114 2.26501 43 C 5 dyz Ryd( 3d) 0.00114 2.26501 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85419 45 C 5 dz2 Ryd( 3d) 0.00017 1.85419 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47458 48 H 6 px Ryd( 2p) 0.00019 2.37449 49 H 6 py Ryd( 2p) 0.00012 2.35341 50 H 6 pz Ryd( 2p) 0.00019 2.37449 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47458 53 H 7 px Ryd( 2p) 0.00019 2.37449 54 H 7 py Ryd( 2p) 0.00019 2.37449 55 H 7 pz Ryd( 2p) 0.00012 2.35341 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00012 2.35341 59 H 8 py Ryd( 2p) 0.00019 2.37449 60 H 8 pz Ryd( 2p) 0.00019 2.37449 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11524 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13151 65 C 9 px Val( 2p) 1.11806 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48240 67 C 9 py Val( 2p) 1.11806 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48240 69 C 9 pz Val( 2p) 1.11806 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48240 71 C 9 dxy Ryd( 3d) 0.00114 2.26501 72 C 9 dxz Ryd( 3d) 0.00114 2.26501 73 C 9 dyz Ryd( 3d) 0.00114 2.26501 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85419 75 C 9 dz2 Ryd( 3d) 0.00017 1.85419 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47458 78 H 10 px Ryd( 2p) 0.00012 2.35341 79 H 10 py Ryd( 2p) 0.00019 2.37449 80 H 10 pz Ryd( 2p) 0.00019 2.37449 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00019 2.37449 84 H 11 py Ryd( 2p) 0.00012 2.35341 85 H 11 pz Ryd( 2p) 0.00019 2.37449 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47458 88 H 12 px Ryd( 2p) 0.00019 2.37449 89 H 12 py Ryd( 2p) 0.00019 2.37449 90 H 12 pz Ryd( 2p) 0.00012 2.35341 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11524 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10846 94 C 13 S Ryd( 4S) 0.00001 4.13151 95 C 13 px Val( 2p) 1.11806 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48240 97 C 13 py Val( 2p) 1.11806 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48240 99 C 13 pz Val( 2p) 1.11806 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48240 101 C 13 dxy Ryd( 3d) 0.00114 2.26501 102 C 13 dxz Ryd( 3d) 0.00114 2.26501 103 C 13 dyz Ryd( 3d) 0.00114 2.26501 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85419 105 C 13 dz2 Ryd( 3d) 0.00017 1.85419 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47458 108 H 14 px Ryd( 2p) 0.00019 2.37449 109 H 14 py Ryd( 2p) 0.00019 2.37449 110 H 14 pz Ryd( 2p) 0.00012 2.35341 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00012 2.35341 114 H 15 py Ryd( 2p) 0.00019 2.37449 115 H 15 pz Ryd( 2p) 0.00019 2.37449 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47458 118 H 16 px Ryd( 2p) 0.00019 2.37449 119 H 16 py Ryd( 2p) 0.00012 2.35341 120 H 16 pz Ryd( 2p) 0.00019 2.37449 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25391 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57269 124 N 17 S Ryd( 4S) 0.00000 3.84407 125 N 17 px Val( 2p) 1.34527 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77521 127 N 17 py Val( 2p) 1.34527 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77521 129 N 17 pz Val( 2p) 1.34527 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77521 131 N 17 dxy Ryd( 3d) 0.00106 2.14120 132 N 17 dxz Ryd( 3d) 0.00106 2.14120 133 N 17 dyz Ryd( 3d) 0.00106 2.14120 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71270 135 N 17 dz2 Ryd( 3d) 0.00070 1.71270 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48338 1.99947 4.46942 0.01449 6.48338 H 2 0.26905 0.00000 0.72994 0.00100 0.73095 H 3 0.26905 0.00000 0.72994 0.00100 0.73095 H 4 0.26905 0.00000 0.72994 0.00100 0.73095 C 5 -0.48338 1.99947 4.46942 0.01449 6.48338 H 6 0.26905 0.00000 0.72994 0.00100 0.73095 H 7 0.26905 0.00000 0.72994 0.00100 0.73095 H 8 0.26905 0.00000 0.72994 0.00100 0.73095 C 9 -0.48338 1.99947 4.46942 0.01449 6.48338 H 10 0.26905 0.00000 0.72994 0.00100 0.73095 H 11 0.26905 0.00000 0.72994 0.00100 0.73095 H 12 0.26905 0.00000 0.72994 0.00100 0.73095 C 13 -0.48338 1.99947 4.46942 0.01449 6.48338 H 14 0.26905 0.00000 0.72994 0.00100 0.73095 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26905 0.00000 0.72994 0.00100 0.73095 N 17 -0.29513 1.99950 5.28972 0.00591 7.29513 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 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 0.4843 0.0069 0.4843 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 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -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 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 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 0.4843 0.0069 0.4843 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 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -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 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 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 0.4843 0.0069 -0.4843 -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. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.4843 0.0069 -0.4843 -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 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 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 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.1956 -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 0.0178 0.7748 0.2008 -0.1031 -0.0977 -0.0030 -0.1956 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 0.0070 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0759 0.0759 0.0759 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 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%)d50.47( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 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 0.0293 0.0293 -0.0204 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 -0.0204 0.0293 0.0293 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 0.0293 -0.0204 0.0293 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 -0.1956 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 0.0178 0.7748 0.2008 0.1031 0.0977 -0.0030 -0.1956 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 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0759 -0.0759 -0.0759 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -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%)d50.47( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0293 0.0204 0.0293 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 -0.0293 -0.0293 -0.0204 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 0.0204 -0.0293 0.0293 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 -0.1956 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 0.0178 0.7748 0.2008 -0.1031 0.0977 0.0030 0.1956 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 0.0070 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0759 -0.0759 0.0759 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 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%)d50.47( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0204 -0.0293 -0.0293 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 0.0293 0.0204 -0.0293 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 0.0293 -0.0293 0.0204 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 0.1956 -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 0.0178 0.7748 0.2008 0.1031 -0.0977 0.0030 0.1956 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 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0759 0.0759 -0.0759 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -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%)d50.47( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.37( 4.37%)d50.72( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.58( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.58%)d26.90( 96.42%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 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 -0.0293 0.0293 0.0204 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 0.0204 0.0293 -0.0293 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 -0.0293 -0.0204 -0.0293 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( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9709 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2387 0.9709 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2387 0.0000 0.0000 0.0000 0.9709 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9711 0.2387 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2387 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9711 0.0000 0.0000 0.0000 0.2387 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) 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 -0.4843 -0.0069 -0.4843 -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. (0.00458) 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 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 122. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) 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 -0.4843 -0.0069 -0.4843 -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. (0.00458) 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 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00458) 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 -0.4843 -0.0069 0.4843 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. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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. (0.00458) 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 -0.4843 -0.0069 0.4843 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. (0.00458) 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 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 134. (0.00458) 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 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4551 -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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - 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 /128. BD*( 1) C 9 - H 10 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 /134. BD*( 1) C 13 - H 16 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - 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 /129. BD*( 1) C 9 - H 11 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 /133. BD*( 1) C 13 - H 15 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 /121. BD*( 1) C 1 - H 3 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 /124. BD*( 1) C 5 - H 6 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - 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 /122. BD*( 1) C 1 - H 4 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 /126. BD*( 1) C 5 - H 8 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 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 45(v),125(v),128(v),134(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 23(v),120(v),129(v),133(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90678 89(v),121(v),124(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 67(v),122(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69098 23. RY*( 2) C 1 0.00304 0.69098 24. RY*( 3) C 1 0.00145 0.91454 25. RY*( 4) C 1 0.00027 0.83211 26. RY*( 5) C 1 0.00001 2.16124 27. RY*( 6) C 1 0.00001 2.16114 28. RY*( 7) C 1 0.00001 2.15987 29. RY*( 8) C 1 0.00001 1.83149 30. RY*( 9) C 1 0.00001 1.83148 31. RY*( 10) C 1 0.00000 3.88482 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00006 2.17026 34. RY*( 3) H 2 0.00005 2.15980 35. RY*( 4) H 2 0.00000 2.77203 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15980 39. RY*( 4) H 3 0.00000 2.77203 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00006 2.17026 42. RY*( 3) H 4 0.00005 2.15980 43. RY*( 4) H 4 0.00000 2.77203 44. RY*( 1) C 5 0.00304 0.69098 45. RY*( 2) C 5 0.00304 0.69098 46. RY*( 3) C 5 0.00145 0.91454 47. RY*( 4) C 5 0.00027 0.83211 48. RY*( 5) C 5 0.00001 2.16124 49. RY*( 6) C 5 0.00001 2.16114 50. RY*( 7) C 5 0.00001 2.15987 51. RY*( 8) C 5 0.00001 1.83149 52. RY*( 9) C 5 0.00001 1.83148 53. RY*( 10) C 5 0.00000 3.88482 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00006 2.17026 56. RY*( 3) H 6 0.00005 2.15980 57. RY*( 4) H 6 0.00000 2.77203 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00006 2.17026 60. RY*( 3) H 7 0.00005 2.15980 61. RY*( 4) H 7 0.00000 2.77203 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15980 65. RY*( 4) H 8 0.00000 2.77203 66. RY*( 1) C 9 0.00304 0.69098 67. RY*( 2) C 9 0.00304 0.69098 68. RY*( 3) C 9 0.00145 0.91454 69. RY*( 4) C 9 0.00027 0.83211 70. RY*( 5) C 9 0.00001 2.16124 71. RY*( 6) C 9 0.00001 2.16114 72. RY*( 7) C 9 0.00001 2.15987 73. RY*( 8) C 9 0.00001 1.83149 74. RY*( 9) C 9 0.00001 1.83148 75. RY*( 10) C 9 0.00000 3.88482 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00006 2.17026 78. RY*( 3) H 10 0.00005 2.15980 79. RY*( 4) H 10 0.00000 2.77203 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00006 2.17026 82. RY*( 3) H 11 0.00005 2.15980 83. RY*( 4) H 11 0.00000 2.77203 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.17026 86. RY*( 3) H 12 0.00005 2.15980 87. RY*( 4) H 12 0.00000 2.77203 88. RY*( 1) C 13 0.00304 0.69098 89. RY*( 2) C 13 0.00304 0.69098 90. RY*( 3) C 13 0.00145 0.91454 91. RY*( 4) C 13 0.00027 0.83211 92. RY*( 5) C 13 0.00001 2.16124 93. RY*( 6) C 13 0.00001 2.16114 94. RY*( 7) C 13 0.00001 2.15987 95. RY*( 8) C 13 0.00001 1.83149 96. RY*( 9) C 13 0.00001 1.83148 97. RY*( 10) C 13 0.00000 3.88482 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00006 2.17026 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77203 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17026 104. RY*( 3) H 15 0.00005 2.15980 105. RY*( 4) H 15 0.00000 2.77203 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.17026 108. RY*( 3) H 16 0.00005 2.15980 109. RY*( 4) H 16 0.00000 2.77203 110. RY*( 1) N 17 0.00070 1.71270 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57239 113. RY*( 4) N 17 0.00058 2.12433 114. RY*( 5) N 17 0.00058 2.12433 115. RY*( 6) N 17 0.00058 2.12433 116. RY*( 7) N 17 0.00022 0.78982 117. RY*( 8) N 17 0.00022 0.78982 118. RY*( 9) N 17 0.00022 0.78982 119. RY*( 10) N 17 0.00000 3.84407 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27779 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06145 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06145 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27779 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3027%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0011 -0.0008 22.7149 22.7149 22.7149 Low frequencies --- 189.1568 292.9977 292.9977 Diagonal vibrational polarizability: 1.3985396 1.3985396 1.3985396 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 189.1568 292.9965 292.9965 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0212 0.0523 0.0523 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 2 1 -0.20 0.20 0.00 -0.30 0.30 0.00 0.00 -0.01 0.04 3 1 0.00 -0.20 0.20 -0.02 -0.28 0.28 -0.02 -0.02 0.02 4 1 0.20 0.00 -0.20 0.28 0.02 -0.28 -0.02 -0.02 0.03 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.02 6 1 -0.20 0.00 -0.20 0.28 0.02 0.28 -0.03 -0.02 -0.03 7 1 0.20 -0.20 0.00 -0.30 0.30 0.00 0.00 -0.01 -0.04 8 1 0.00 0.20 0.20 -0.02 -0.28 -0.28 -0.02 -0.02 -0.02 9 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 10 1 0.00 0.20 -0.20 0.02 -0.03 0.03 0.02 -0.28 0.28 11 1 0.20 0.00 0.20 0.02 -0.02 0.02 -0.28 0.02 -0.28 12 1 -0.20 -0.20 0.00 0.01 0.00 0.04 0.30 0.30 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 14 1 0.20 0.20 0.00 0.01 0.00 -0.04 0.30 0.30 0.00 15 1 0.00 -0.20 -0.20 0.02 -0.02 -0.03 0.02 -0.28 -0.28 16 1 -0.20 0.00 0.20 0.02 -0.02 -0.02 -0.28 0.02 0.28 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 292.9965 361.8866 361.8866 Red. masses -- 1.0331 2.3481 2.3481 Frc consts -- 0.0523 0.1812 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.21 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.21 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 10 1 0.03 0.21 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 11 1 0.21 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 12 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 13 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 14 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 15 1 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 16 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.2870 456.2870 456.2870 Red. masses -- 2.3676 2.3676 2.3676 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2528 0.2528 0.2528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 -0.01 -0.01 0.23 3 1 0.01 0.01 -0.15 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.01 -0.15 0.03 -0.30 -0.14 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 1 0.02 0.02 0.15 0.03 -0.30 0.14 0.21 0.20 0.03 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.00 0.01 0.01 0.22 8 1 0.02 0.02 0.15 0.30 -0.03 -0.14 0.20 0.21 0.03 9 6 0.09 0.09 0.00 -0.06 0.06 0.15 0.11 -0.11 0.02 10 1 0.30 0.02 -0.14 0.02 -0.02 0.15 0.20 -0.21 0.03 11 1 0.03 0.30 0.14 0.02 -0.02 0.15 0.21 -0.20 0.03 12 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 13 6 0.09 0.09 0.00 -0.06 0.06 -0.15 -0.11 0.11 0.02 14 1 0.17 0.17 0.00 -0.13 0.13 -0.28 -0.01 0.00 0.22 15 1 0.30 0.03 0.14 0.02 -0.02 -0.15 -0.20 0.21 0.03 16 1 0.02 0.30 -0.14 0.02 -0.02 -0.15 -0.21 0.20 0.03 17 7 -0.11 -0.10 0.00 -0.10 0.11 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.6664 940.5659 940.5659 Red. masses -- 4.0048 2.6885 2.6885 Frc consts -- 1.2770 1.4013 1.4013 IR Inten -- 0.0000 21.7846 21.7846 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.07 0.07 0.00 0.12 0.12 0.15 2 1 0.15 0.15 0.14 0.23 0.23 0.30 0.03 0.03 -0.03 3 1 0.14 0.15 0.15 -0.12 -0.14 0.01 0.11 0.15 0.11 4 1 0.15 0.14 0.15 -0.14 -0.12 0.01 0.15 0.11 0.11 5 6 -0.15 -0.15 0.15 -0.12 -0.12 0.08 0.07 0.07 -0.13 6 1 -0.15 -0.14 0.15 0.03 0.04 0.06 0.20 0.16 -0.09 7 1 -0.15 -0.15 0.14 -0.21 -0.21 0.24 -0.10 -0.10 0.19 8 1 -0.14 -0.15 0.15 0.04 0.03 0.06 0.16 0.20 -0.09 9 6 0.15 -0.15 -0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 10 1 0.14 -0.15 -0.15 0.01 -0.04 0.10 0.27 -0.15 -0.20 11 1 0.15 -0.14 -0.15 0.12 -0.15 -0.03 -0.11 0.22 0.22 12 1 0.15 -0.15 -0.14 -0.24 0.19 0.27 0.02 0.15 0.08 13 6 -0.15 0.15 -0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 14 1 -0.15 0.15 -0.14 0.19 -0.24 0.27 0.15 0.02 0.08 15 1 -0.14 0.15 -0.15 -0.15 0.12 -0.03 0.22 -0.11 0.22 16 1 -0.15 0.14 -0.15 -0.04 0.01 0.10 -0.15 0.27 -0.20 17 7 0.00 0.00 0.00 0.05 0.05 -0.23 -0.16 -0.16 -0.07 13 14 15 T2 T1 T1 Frequencies -- 940.5659 1077.8851 1077.8851 Red. masses -- 2.6885 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7846 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.04 0.02 -0.06 0.02 -0.04 0.03 2 1 -0.09 0.09 0.00 0.18 0.24 0.29 -0.17 -0.03 -0.14 3 1 -0.26 -0.14 -0.22 -0.22 -0.24 -0.07 -0.08 0.03 -0.14 4 1 0.14 0.26 0.22 -0.17 -0.08 0.07 0.17 0.22 0.14 5 6 0.04 -0.04 0.00 0.04 0.02 0.06 0.02 -0.04 -0.03 6 1 0.14 0.26 -0.22 -0.17 -0.08 -0.07 0.17 0.21 -0.14 7 1 -0.09 0.09 0.00 0.18 0.24 -0.29 -0.17 -0.03 0.14 8 1 -0.26 -0.14 0.22 -0.21 -0.24 0.07 -0.07 0.03 0.14 9 6 -0.10 0.10 0.14 -0.04 -0.02 -0.03 -0.02 0.04 -0.06 10 1 -0.14 0.19 0.10 0.22 -0.17 -0.14 0.08 -0.17 0.07 11 1 -0.19 0.14 0.10 0.03 0.08 0.14 0.24 -0.21 -0.07 12 1 0.04 -0.04 -0.12 -0.03 0.17 0.14 -0.24 0.18 0.29 13 6 -0.10 0.10 -0.14 -0.04 -0.02 0.03 -0.02 0.04 0.06 14 1 0.04 -0.04 0.12 -0.03 0.17 -0.14 -0.24 0.18 -0.29 15 1 -0.14 0.19 -0.10 0.21 -0.17 0.14 0.07 -0.17 -0.07 16 1 -0.19 0.14 -0.10 0.03 0.08 -0.14 0.24 -0.22 0.07 17 7 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8851 1184.5850 1184.5850 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8173 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.03 0.03 -0.07 0.06 -0.06 0.00 2 1 0.11 -0.11 0.00 0.20 0.20 0.25 -0.11 0.11 0.00 3 1 0.23 0.11 0.22 -0.12 -0.19 0.00 -0.21 -0.11 -0.23 4 1 -0.11 -0.23 -0.22 -0.19 -0.12 0.00 0.11 0.21 0.23 5 6 0.05 -0.05 0.00 -0.03 -0.03 -0.07 -0.06 0.06 0.00 6 1 0.11 0.23 -0.22 0.19 0.12 0.00 -0.11 -0.21 0.23 7 1 -0.11 0.11 0.00 -0.20 -0.20 0.25 0.11 -0.11 0.00 8 1 -0.23 -0.11 0.22 0.12 0.19 0.00 0.21 0.11 -0.23 9 6 0.05 0.05 0.00 0.03 -0.03 0.07 0.06 0.06 0.00 10 1 -0.23 0.11 0.22 -0.12 0.19 0.00 -0.21 0.11 0.23 11 1 0.11 -0.23 -0.22 -0.19 0.12 0.00 0.11 -0.21 -0.23 12 1 -0.11 -0.11 0.00 0.20 -0.20 -0.25 -0.11 -0.11 0.00 13 6 -0.05 -0.05 0.00 -0.03 0.03 0.07 -0.06 -0.06 0.00 14 1 0.11 0.11 0.00 -0.20 0.20 -0.25 0.11 0.11 0.00 15 1 0.23 -0.11 0.22 0.12 -0.19 0.00 0.21 -0.11 0.23 16 1 -0.11 0.23 -0.22 0.19 -0.12 0.00 -0.11 0.21 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6400 1305.6400 1305.6400 Red. masses -- 2.0668 2.0668 2.0668 Frc consts -- 2.0758 2.0758 2.0758 IR Inten -- 1.0821 1.0821 1.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.21 0.21 0.00 -0.20 -0.20 -0.24 0.06 0.06 0.03 3 1 -0.20 -0.08 -0.28 0.09 0.26 -0.07 -0.09 -0.10 0.02 4 1 0.08 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.09 0.02 5 6 0.08 -0.08 0.00 0.00 0.00 0.09 0.06 0.06 0.04 6 1 0.08 0.20 -0.28 -0.17 -0.03 -0.05 -0.22 -0.12 -0.05 7 1 -0.21 0.21 0.00 0.14 0.14 -0.19 0.16 0.16 -0.15 8 1 -0.20 -0.08 0.28 -0.03 -0.17 -0.05 -0.12 -0.22 -0.05 9 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 10 1 -0.11 0.17 -0.04 -0.01 0.20 -0.14 -0.21 0.13 0.25 11 1 -0.17 0.11 -0.04 -0.24 0.12 0.01 0.01 -0.18 -0.29 12 1 0.11 -0.11 -0.09 0.22 -0.11 -0.21 -0.15 -0.25 -0.06 13 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 14 1 0.11 -0.11 0.10 -0.11 0.22 -0.21 -0.25 -0.15 -0.06 15 1 -0.11 0.17 0.04 0.12 -0.24 0.01 -0.18 0.01 -0.29 16 1 -0.17 0.11 0.04 0.20 -0.01 -0.14 0.13 -0.21 0.25 17 7 -0.16 0.16 0.00 0.04 0.04 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.5139 1455.5139 1455.5139 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4281 1.4281 1.4281 IR Inten -- 5.4574 5.4574 5.4574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 -0.03 -0.03 -0.02 2 1 0.17 0.17 0.36 -0.02 0.02 0.00 0.10 0.10 0.21 3 1 0.35 0.15 0.17 -0.01 0.00 -0.02 0.22 0.12 0.09 4 1 0.15 0.35 0.17 0.00 0.01 0.02 0.12 0.22 0.09 5 6 -0.04 -0.04 0.04 0.00 0.00 0.00 0.03 0.03 -0.03 6 1 0.14 0.32 -0.16 0.00 0.01 -0.02 -0.14 -0.26 0.11 7 1 0.16 0.16 -0.33 -0.02 0.02 0.00 -0.11 -0.11 0.25 8 1 0.32 0.14 -0.16 -0.01 0.00 0.02 -0.26 -0.14 0.11 9 6 0.01 0.00 0.00 -0.04 0.04 0.05 0.03 -0.03 -0.03 10 1 -0.02 0.01 0.02 0.33 -0.15 -0.17 -0.24 0.13 0.10 11 1 -0.01 0.01 -0.01 0.15 -0.33 -0.17 -0.13 0.24 0.10 12 1 -0.03 -0.01 0.01 0.16 -0.16 -0.34 -0.10 0.11 0.23 13 6 0.00 0.01 0.00 -0.04 0.04 -0.05 -0.03 0.03 -0.03 14 1 -0.01 -0.03 0.01 0.16 -0.16 0.34 0.11 -0.10 0.23 15 1 0.00 -0.01 -0.01 0.33 -0.15 0.17 0.24 -0.13 0.10 16 1 0.00 -0.02 0.02 0.15 -0.33 0.17 0.13 -0.24 0.10 17 7 -0.03 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.04 25 26 27 T1 T1 T1 Frequencies -- 1487.4741 1487.4741 1487.4741 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3606 1.3606 1.3606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.02 0.00 0.02 0.00 -0.02 0.02 2 1 0.27 -0.27 0.00 0.18 -0.08 0.12 -0.03 0.17 0.16 3 1 -0.15 -0.20 0.07 -0.14 0.04 -0.16 -0.02 0.25 -0.27 4 1 0.19 0.15 -0.07 0.23 0.01 -0.23 0.11 -0.14 -0.22 5 6 0.02 -0.02 0.00 -0.02 0.00 -0.02 0.00 -0.02 -0.02 6 1 -0.18 -0.14 -0.07 0.25 0.02 0.23 0.09 -0.15 0.21 7 1 -0.24 0.24 0.00 0.21 -0.10 -0.12 -0.05 0.19 -0.16 8 1 0.14 0.18 0.06 -0.15 0.03 0.15 -0.01 0.27 0.28 9 6 0.02 0.02 0.00 0.02 0.00 0.02 0.00 0.02 -0.02 10 1 0.15 -0.17 0.05 0.14 0.11 -0.22 0.02 -0.25 0.23 11 1 -0.20 0.14 -0.09 -0.25 -0.02 -0.27 0.03 0.15 0.15 12 1 -0.26 -0.25 0.01 -0.16 -0.03 0.16 -0.10 -0.20 -0.12 13 6 -0.02 -0.02 0.00 0.02 0.00 -0.02 0.00 0.02 0.02 14 1 0.25 0.26 -0.01 -0.19 -0.06 -0.16 -0.08 -0.18 0.12 15 1 -0.14 0.20 0.09 0.15 0.09 0.21 0.01 -0.24 -0.23 16 1 0.17 -0.15 -0.05 -0.27 -0.01 0.28 0.04 0.14 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.1962 1502.1962 1511.7849 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3750 1.3750 1.5850 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.04 0.04 2 1 -0.25 0.25 0.00 0.08 0.08 0.17 -0.11 -0.11 -0.24 3 1 0.15 0.19 -0.06 -0.08 0.18 -0.26 -0.24 -0.11 -0.11 4 1 -0.19 -0.15 0.06 0.18 -0.09 -0.25 -0.11 -0.24 -0.11 5 6 -0.02 0.02 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 6 1 0.19 0.15 0.06 -0.18 0.09 -0.25 0.11 0.24 -0.11 7 1 0.25 -0.25 0.00 -0.08 -0.08 0.17 0.11 0.11 -0.24 8 1 -0.15 -0.19 -0.06 0.08 -0.18 -0.26 0.24 0.11 -0.11 9 6 0.02 0.02 0.00 -0.01 0.01 -0.02 0.04 -0.04 -0.04 10 1 0.15 -0.19 0.06 -0.08 -0.18 0.26 -0.24 0.11 0.11 11 1 -0.19 0.15 -0.06 0.18 0.09 0.25 -0.11 0.24 0.11 12 1 -0.25 -0.25 0.00 0.08 -0.08 -0.17 -0.11 0.11 0.24 13 6 -0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.04 -0.04 14 1 0.25 0.25 0.00 -0.08 0.08 -0.17 0.11 -0.11 0.24 15 1 -0.15 0.19 0.06 0.08 0.18 0.26 0.24 -0.11 0.11 16 1 0.19 -0.15 -0.06 -0.18 -0.09 0.25 0.11 -0.24 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3391 1532.3391 1532.3391 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4637 1.4637 1.4637 IR Inten -- 53.3705 53.3705 53.3705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 2 1 0.29 -0.29 0.00 -0.09 -0.09 -0.19 0.06 0.06 0.12 3 1 -0.20 -0.24 0.05 0.10 -0.17 0.27 -0.05 0.11 -0.15 4 1 0.24 0.20 -0.05 -0.17 0.10 0.27 0.11 -0.05 -0.15 5 6 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 6 1 0.24 0.20 0.05 0.15 -0.09 0.24 0.13 -0.07 0.19 7 1 0.29 -0.29 0.00 0.08 0.08 -0.17 0.07 0.07 -0.15 8 1 -0.20 -0.24 -0.05 -0.09 0.15 0.24 -0.07 0.13 0.19 9 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.00 10 1 -0.06 -0.12 0.17 -0.08 -0.18 0.26 -0.21 0.23 -0.03 11 1 0.12 0.06 0.17 0.14 0.11 0.25 0.25 -0.19 0.07 12 1 0.07 -0.07 -0.14 0.06 -0.11 -0.18 0.30 0.29 -0.01 13 6 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.00 14 1 0.07 -0.07 0.14 -0.11 0.06 -0.18 0.29 0.30 -0.01 15 1 -0.06 -0.12 -0.17 0.11 0.14 0.25 -0.19 0.25 0.07 16 1 0.12 0.06 -0.17 -0.18 -0.08 0.26 0.23 -0.21 -0.03 17 7 -0.04 0.04 0.00 0.00 0.00 -0.05 -0.04 -0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3087.2584 3087.2584 3087.2584 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7855 5.7855 5.7855 IR Inten -- 1.0661 1.0661 1.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.01 2 1 -0.22 -0.22 0.23 0.01 0.01 -0.02 -0.18 -0.18 0.19 3 1 0.24 -0.23 -0.23 -0.01 0.01 0.01 0.18 -0.17 -0.17 4 1 -0.23 0.24 -0.23 0.02 -0.02 0.02 -0.17 0.18 -0.17 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.24 0.25 0.24 0.01 -0.01 -0.01 0.15 -0.16 -0.15 7 1 -0.23 -0.23 -0.25 0.00 0.00 0.00 0.16 0.16 0.17 8 1 0.25 -0.24 0.24 0.00 0.00 0.00 -0.16 0.15 -0.15 9 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.01 10 1 0.02 0.02 0.02 0.25 0.24 0.24 -0.16 -0.15 -0.15 11 1 -0.01 -0.01 0.01 -0.24 -0.25 0.24 0.15 0.16 -0.15 12 1 -0.02 0.02 -0.02 -0.23 0.23 -0.25 0.16 -0.16 0.17 13 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 14 1 0.00 0.00 0.00 -0.22 0.22 0.24 -0.17 0.17 0.18 15 1 0.01 0.01 -0.01 0.24 0.23 -0.23 0.18 0.17 -0.17 16 1 0.00 0.00 0.00 -0.23 -0.24 -0.23 -0.17 -0.18 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.5447 3188.5558 3188.5558 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8291 6.6417 6.6417 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 0.00 -0.03 0.00 -0.03 0.03 2 1 0.16 0.16 -0.17 -0.19 -0.20 0.20 0.21 0.20 -0.21 3 1 -0.17 0.16 0.16 -0.21 0.21 0.20 0.01 -0.02 -0.01 4 1 0.16 -0.17 0.16 0.00 0.01 -0.01 -0.19 0.20 -0.19 5 6 0.01 0.01 -0.01 0.03 0.00 0.03 0.00 -0.04 -0.03 6 1 -0.16 0.17 0.16 0.00 0.00 0.01 -0.21 0.22 0.21 7 1 -0.16 -0.16 -0.17 -0.19 -0.20 -0.20 0.21 0.20 0.21 8 1 0.17 -0.16 0.16 -0.21 0.20 -0.19 0.00 0.00 -0.01 9 6 -0.01 0.01 0.01 -0.03 0.00 -0.03 0.00 0.04 -0.03 10 1 -0.17 -0.16 -0.16 0.21 0.21 0.20 -0.01 -0.01 -0.02 11 1 0.16 0.17 -0.16 -0.01 0.00 0.00 -0.21 -0.22 0.21 12 1 0.16 -0.16 0.17 0.20 -0.21 0.21 0.20 -0.19 0.20 13 6 0.01 -0.01 0.01 -0.03 0.00 0.03 0.00 0.03 0.03 14 1 -0.16 0.16 0.17 0.20 -0.21 -0.21 0.20 -0.19 -0.20 15 1 0.17 0.16 -0.16 0.21 0.20 -0.19 0.00 0.01 0.00 16 1 -0.16 -0.17 -0.16 -0.01 -0.01 0.00 -0.19 -0.20 -0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3188.5558 3189.4494 3189.4494 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6417 6.6534 6.6534 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 2 1 -0.02 -0.01 0.01 0.01 -0.01 0.00 -0.23 -0.23 0.24 3 1 0.21 -0.19 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.11 4 1 0.21 -0.22 0.21 -0.20 0.21 -0.20 0.12 -0.12 0.11 5 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 6 1 -0.19 0.20 0.19 0.20 -0.21 -0.20 -0.12 0.12 0.11 7 1 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.23 0.23 0.24 8 1 -0.21 0.20 -0.21 0.21 -0.20 0.20 0.12 -0.12 0.11 9 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 10 1 -0.21 -0.19 -0.20 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 11 1 -0.19 -0.20 0.19 -0.20 -0.21 0.20 0.12 0.12 -0.11 12 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.23 0.23 -0.24 13 6 -0.03 -0.04 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 14 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.23 -0.23 -0.24 15 1 0.21 0.20 -0.21 0.21 0.20 -0.20 0.12 0.12 -0.11 16 1 0.21 0.22 0.21 0.20 0.21 0.20 -0.12 -0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.3166 3194.3166 3194.3166 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6659 6.6659 6.6659 IR Inten -- 0.7921 0.7921 0.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.01 0.00 -0.03 0.03 -0.02 -0.02 0.04 2 1 -0.04 -0.05 0.05 0.16 0.15 -0.16 0.23 0.23 -0.24 3 1 -0.27 0.25 0.26 0.00 0.00 0.01 0.13 -0.13 -0.12 4 1 -0.21 0.22 -0.22 -0.15 0.15 -0.14 -0.12 0.12 -0.12 5 6 0.04 -0.04 0.01 0.00 -0.03 -0.03 0.02 0.02 0.04 6 1 -0.20 0.22 0.21 -0.15 0.16 0.15 0.12 -0.12 -0.11 7 1 -0.05 -0.06 -0.06 0.17 0.16 0.17 -0.22 -0.22 -0.23 8 1 -0.27 0.26 -0.26 0.00 -0.01 0.00 -0.12 0.12 -0.11 9 6 0.03 0.00 0.03 -0.04 -0.04 0.01 0.02 -0.02 0.04 10 1 -0.16 -0.15 -0.15 0.22 0.21 0.22 -0.12 -0.12 -0.11 11 1 0.00 0.00 0.00 0.25 0.27 -0.26 0.13 0.13 -0.12 12 1 -0.16 0.17 -0.17 -0.05 0.04 -0.05 -0.23 0.23 -0.24 13 6 0.03 0.00 -0.03 -0.03 -0.04 -0.01 -0.02 0.02 0.04 14 1 -0.16 0.16 0.16 -0.06 0.05 0.06 0.23 -0.23 -0.24 15 1 -0.15 -0.15 0.14 0.22 0.20 -0.21 0.13 0.13 -0.12 16 1 0.00 0.00 -0.01 0.26 0.27 0.26 -0.12 -0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90452 390.90452 390.90452 X -0.55065 -0.30125 0.77848 Y 0.83142 -0.28092 0.47939 Z 0.07428 0.91123 0.40516 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61683 4.61683 4.61683 Zero-point vibrational energy 431043.7 (Joules/Mol) 103.02192 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.15 421.56 421.56 421.56 520.67 (Kelvin) 520.67 656.49 656.49 656.49 1058.46 1353.26 1353.26 1353.26 1550.83 1550.83 1550.83 1704.35 1704.35 1878.52 1878.52 1878.52 2094.16 2094.16 2094.16 2140.14 2140.14 2140.14 2161.32 2161.32 2175.12 2204.69 2204.69 2204.69 4441.87 4441.87 4441.87 4453.79 4587.61 4587.61 4587.61 4588.90 4588.90 4595.90 4595.90 4595.90 Zero-point correction= 0.164176 (Hartree/Particle) Thermal correction to Energy= 0.170794 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137631 Sum of electronic and zero-point Energies= -214.017108 Sum of electronic and thermal Energies= -214.010490 Sum of electronic and thermal Enthalpies= -214.009546 Sum of electronic and thermal Free Energies= -214.043654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.175 24.807 71.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.398 18.845 12.306 Vibration 1 0.633 1.855 2.236 Vibration 2 0.688 1.687 1.457 Vibration 3 0.688 1.687 1.457 Vibration 4 0.688 1.687 1.457 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.494847D-63 -63.305529 -145.766367 Total V=0 0.162172D+13 12.209976 28.114508 Vib (Bot) 0.270735D-74 -74.567456 -171.697912 Vib (Bot) 1 0.105839D+01 0.024646 0.056749 Vib (Bot) 2 0.651611D+00 -0.186012 -0.428308 Vib (Bot) 3 0.651611D+00 -0.186012 -0.428308 Vib (Bot) 4 0.651611D+00 -0.186012 -0.428308 Vib (Bot) 5 0.505849D+00 -0.295979 -0.681517 Vib (Bot) 6 0.505849D+00 -0.295979 -0.681517 Vib (Bot) 7 0.373908D+00 -0.427235 -0.983745 Vib (Bot) 8 0.373908D+00 -0.427235 -0.983745 Vib (Bot) 9 0.373908D+00 -0.427235 -0.983745 Vib (V=0) 0.887255D+01 0.948049 2.182962 Vib (V=0) 1 0.167055D+01 0.222860 0.513153 Vib (V=0) 2 0.132134D+01 0.121014 0.278645 Vib (V=0) 3 0.132134D+01 0.121014 0.278645 Vib (V=0) 4 0.132134D+01 0.121014 0.278645 Vib (V=0) 5 0.121125D+01 0.083235 0.191657 Vib (V=0) 6 0.121125D+01 0.083235 0.191657 Vib (V=0) 7 0.112435D+01 0.050900 0.117201 Vib (V=0) 8 0.112435D+01 0.050900 0.117201 Vib (V=0) 9 0.112435D+01 0.050900 0.117201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729073D+04 3.862771 8.894359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000067184 2 1 0.000000000 -0.000019856 0.000000070 3 1 0.000017196 0.000009928 0.000000070 4 1 -0.000017196 0.000009928 0.000000070 5 6 0.000000000 0.000063342 0.000022395 6 1 0.000017196 0.000003244 -0.000009384 7 1 0.000000000 -0.000006684 0.000018698 8 1 -0.000017196 0.000003244 -0.000009384 9 6 -0.000054856 -0.000031671 0.000022395 10 1 0.000005789 0.000003342 0.000018698 11 1 0.000005789 -0.000016514 -0.000009384 12 1 -0.000011407 0.000013270 -0.000009384 13 6 0.000054856 -0.000031671 0.000022395 14 1 0.000011407 0.000013270 -0.000009384 15 1 -0.000005789 -0.000016514 -0.000009384 16 1 -0.000005789 0.000003342 0.000018698 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067184 RMS 0.000021137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066976 RMS 0.000016844 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.00397 0.00397 0.00397 0.04780 Eigenvalues --- 0.04780 0.04780 0.04872 0.04872 0.04872 Eigenvalues --- 0.04946 0.04946 0.05239 0.05239 0.05239 Eigenvalues --- 0.12619 0.12619 0.12619 0.13300 0.13300 Eigenvalues --- 0.14408 0.16791 0.16791 0.16791 0.18180 Eigenvalues --- 0.18180 0.18180 0.19939 0.19939 0.29173 Eigenvalues --- 0.29173 0.29173 0.33002 0.35045 0.35045 Eigenvalues --- 0.35045 0.35139 0.35139 0.35239 0.35239 Eigenvalues --- 0.35239 0.35628 0.35628 0.35628 0.35722 Angle between quadratic step and forces= 23.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008059 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R2 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R3 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R4 2.85266 -0.00007 0.00000 -0.00025 -0.00025 2.85241 R5 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R6 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R7 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R8 2.85266 -0.00007 0.00000 -0.00025 -0.00025 2.85241 R9 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R10 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R11 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R12 2.85266 -0.00007 0.00000 -0.00025 -0.00025 2.85241 R13 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R14 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R15 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R16 2.85266 -0.00007 0.00000 -0.00025 -0.00025 2.85241 A1 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A2 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A3 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A4 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A5 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A6 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A7 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A8 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A9 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A10 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A11 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A12 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A13 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A14 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A15 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A16 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A17 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A18 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A19 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A20 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A21 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A22 1.92080 -0.00001 0.00000 -0.00007 -0.00007 1.92073 A23 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 A24 1.90035 0.00001 0.00000 0.00008 0.00008 1.90043 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.518199D-08 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) 1.5096 -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) 1.5096 -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) 1.5096 -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) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0538 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8821 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0538 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8821 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8821 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0538 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0538 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8821 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0538 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8821 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8821 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0538 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0538 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8821 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0538 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8821 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8821 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0538 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0538 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8821 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0538 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8821 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8821 -DE/DX = 0.0 ! ! 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) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -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) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-019|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DS3817|21-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||[N(CH3)4]+ Opt+Freq||1,1|C,0.0000000018,-0.000 0000028,1.5095625578|H,0.0000000009,1.0315226056,1.8623720684|H,-0.893 3247811,-0.5157613092,1.8623720666|H,0.893324787,-0.5157613068,1.86237 20644|C,0.0000000013,-1.4232292261,-0.50318752|H,-0.8933247816,-1.9277 816575,-0.1345262682|H,-0.0000000001,-1.4120203491,-1.593319532|H,0.89 33247864,-1.9277816551,-0.1345262704|C,1.2325526644,0.7116146161,-0.50 31875176|H,1.2228454927,0.7060101806,-1.5933195296|H,1.2228454931,1.73 7532787,-0.134526264|H,2.1161702791,0.1902488746,-0.134526268|C,-1.232 5526675,0.7116146128,-0.5031875146|H,-2.11617028,0.1902488689,-0.13452 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Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 13:18:37 2019.