Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2492. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\optimisation N\KK_N_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- KK_N(CH3)4 ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50941 H 0. 1.03153 1.8622 H -0.89333 -0.51576 1.8622 H 0.89333 -0.51576 1.8622 C 0. -1.42308 -0.50314 C 1.23243 0.71154 -0.50314 H 0. -1.41186 -1.59326 H 0.89333 -1.92762 -0.13447 H -0.89333 -1.92762 -0.13447 H 2.11603 0.19016 -0.13447 H 1.2227 0.70593 -1.59326 H 1.2227 1.73745 -0.13447 C -1.23243 0.71154 -0.50314 H -1.2227 0.70593 -1.59326 H -2.11603 0.19016 -0.13447 H -1.2227 1.73745 -0.13447 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,7) 1.0902 estimate D2E/DX2 ! ! R6 R(5,8) 1.0902 estimate D2E/DX2 ! ! R7 R(5,9) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(6,10) 1.0902 estimate D2E/DX2 ! ! R10 R(6,11) 1.0902 estimate D2E/DX2 ! ! R11 R(6,12) 1.0902 estimate D2E/DX2 ! ! R12 R(6,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0548 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0548 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8812 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0548 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8812 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8812 estimate D2E/DX2 ! ! A7 A(7,5,8) 110.0548 estimate D2E/DX2 ! ! A8 A(7,5,9) 110.0548 estimate D2E/DX2 ! ! A9 A(7,5,17) 108.8812 estimate D2E/DX2 ! ! A10 A(8,5,9) 110.0548 estimate D2E/DX2 ! ! A11 A(8,5,17) 108.8812 estimate D2E/DX2 ! ! A12 A(9,5,17) 108.8812 estimate D2E/DX2 ! ! A13 A(10,6,11) 110.0548 estimate D2E/DX2 ! ! A14 A(10,6,12) 110.0548 estimate D2E/DX2 ! ! A15 A(10,6,17) 108.8812 estimate D2E/DX2 ! ! A16 A(11,6,12) 110.0548 estimate D2E/DX2 ! ! A17 A(11,6,17) 108.8812 estimate D2E/DX2 ! ! A18 A(12,6,17) 108.8812 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0548 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0548 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8812 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0548 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8812 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8812 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,6) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,6) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(6,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 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(3,1,17,6) -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(4,1,17,6) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 estimate D2E/DX2 ! ! D10 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D11 D(7,5,17,6) -60.0 estimate D2E/DX2 ! ! D12 D(7,5,17,13) 60.0 estimate D2E/DX2 ! ! D13 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D14 D(8,5,17,6) 60.0 estimate D2E/DX2 ! ! D15 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D16 D(9,5,17,1) 60.0 estimate D2E/DX2 ! ! D17 D(9,5,17,6) -180.0 estimate D2E/DX2 ! ! D18 D(9,5,17,13) -60.0 estimate D2E/DX2 ! ! D19 D(10,6,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,6,17,5) -60.0 estimate D2E/DX2 ! ! D21 D(10,6,17,13) 180.0 estimate D2E/DX2 ! ! D22 D(11,6,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,6,17,5) 60.0 estimate D2E/DX2 ! ! D24 D(11,6,17,13) -60.0 estimate D2E/DX2 ! ! D25 D(12,6,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,6,17,5) 180.0 estimate D2E/DX2 ! ! D27 D(12,6,17,13) 60.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -180.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,6) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,6) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,6) -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 1.509407 2 1 0 0.000000 1.031526 1.862199 3 1 0 -0.893328 -0.515763 1.862199 4 1 0 0.893328 -0.515763 1.862199 5 6 0 0.000000 -1.423082 -0.503136 6 6 0 1.232426 0.711541 -0.503136 7 1 0 0.000000 -1.411856 -1.593265 8 1 0 0.893328 -1.927619 -0.134467 9 1 0 -0.893328 -1.927619 -0.134467 10 1 0 2.116031 0.190165 -0.134467 11 1 0 1.222703 0.705928 -1.593265 12 1 0 1.222703 1.737454 -0.134467 13 6 0 -1.232426 0.711541 -0.503136 14 1 0 -1.222703 0.705928 -1.593265 15 1 0 -2.116031 0.190165 -0.134467 16 1 0 -1.222703 1.737454 -0.134467 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090187 1.786655 0.000000 4 H 1.090187 1.786655 1.786655 0.000000 5 C 2.464851 3.408799 2.686274 2.686274 0.000000 6 C 2.464851 2.686274 3.408799 2.686274 2.464851 7 H 3.408799 4.232061 3.679843 3.679843 1.090187 8 H 2.686274 3.679843 3.028555 2.445406 1.090187 9 H 2.686274 3.679843 2.445406 3.028555 1.090187 10 H 2.686274 3.028555 3.679843 2.445406 2.686274 11 H 3.408799 3.679843 4.232061 3.679843 2.686274 12 H 2.686274 2.445406 3.679843 3.028555 3.408799 13 C 2.464851 2.686274 2.686274 3.408799 2.464851 14 H 3.408799 3.679843 3.679843 4.232061 2.686274 15 H 2.686274 3.028555 2.445406 3.679843 2.686274 16 H 2.686274 2.445406 3.028555 3.679843 3.408799 17 N 1.509407 2.128809 2.128809 2.128809 1.509407 6 7 8 9 10 6 C 0.000000 7 H 2.686274 0.000000 8 H 2.686274 1.786655 0.000000 9 H 3.408799 1.786655 1.786655 0.000000 10 H 1.090187 3.028555 2.445406 3.679843 0.000000 11 H 1.090187 2.445406 3.028555 3.679843 1.786655 12 H 1.090187 3.679843 3.679843 4.232061 1.786655 13 C 2.464851 2.686274 3.408799 2.686274 3.408799 14 H 2.686274 2.445406 3.679843 3.028555 3.679843 15 H 3.408799 3.028555 3.679843 2.445406 4.232061 16 H 2.686274 3.679843 4.232061 3.679843 3.679843 17 N 1.509407 2.128809 2.128809 2.128809 2.128809 11 12 13 14 15 11 H 0.000000 12 H 1.786655 0.000000 13 C 2.686274 2.686274 0.000000 14 H 2.445406 3.028555 1.090187 0.000000 15 H 3.679843 3.679843 1.090187 1.786655 0.000000 16 H 3.028555 2.445406 1.090187 1.786655 1.786655 17 N 2.128809 2.128809 1.509407 2.128809 2.128809 16 17 16 H 0.000000 17 N 2.128809 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 -0.871456 0.871456 0.871456 2 1 0 -1.496260 1.496260 0.232903 3 1 0 -1.496260 0.232903 1.496260 4 1 0 -0.232903 1.496260 1.496260 5 6 0 0.871456 -0.871456 0.871456 6 6 0 0.871456 0.871456 -0.871456 7 1 0 1.496260 -1.496260 0.232903 8 1 0 1.496260 -0.232903 1.496260 9 1 0 0.232903 -1.496260 1.496260 10 1 0 1.496260 1.496260 -0.232903 11 1 0 1.496260 0.232903 -1.496260 12 1 0 0.232903 1.496260 -1.496260 13 6 0 -0.871456 -0.871456 -0.871456 14 1 0 -0.232903 -1.496260 -1.496260 15 1 0 -1.496260 -1.496260 -0.232903 16 1 0 -1.496260 -0.232903 -1.496260 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176853 4.6176853 4.6176853 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 213.0942485335 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181284185 A.U. after 12 cycles NFock= 12 Conv=0.77D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41434 Alpha occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80744 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06860 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02630 -0.02630 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29167 0.29167 0.29167 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37132 0.44837 0.44837 0.44837 Alpha virt. eigenvalues -- 0.54826 0.54826 0.54826 0.62475 0.62475 Alpha virt. eigenvalues -- 0.62475 0.67853 0.67853 0.67853 0.67964 Alpha virt. eigenvalues -- 0.73000 0.73113 0.73113 0.73113 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77915 0.77915 0.77915 1.03587 Alpha virt. eigenvalues -- 1.03587 1.27503 1.27503 1.27503 1.30290 Alpha virt. eigenvalues -- 1.30290 1.30290 1.58821 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63913 1.63913 1.69286 1.69286 Alpha virt. eigenvalues -- 1.69286 1.82218 1.82218 1.82218 1.83654 Alpha virt. eigenvalues -- 1.86849 1.86849 1.86849 1.90602 1.91308 Alpha virt. eigenvalues -- 1.91308 1.91308 1.92352 1.92352 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21829 2.21829 2.21829 Alpha virt. eigenvalues -- 2.40732 2.40732 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47216 2.47825 2.47825 2.47825 2.66400 Alpha virt. eigenvalues -- 2.66400 2.66400 2.71266 2.71266 2.75271 Alpha virt. eigenvalues -- 2.75271 2.75271 2.95982 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03760 3.20515 3.20515 3.20515 3.23325 Alpha virt. eigenvalues -- 3.23325 3.23325 3.32439 3.32439 3.96326 Alpha virt. eigenvalues -- 4.31133 4.33173 4.33173 4.33173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928679 0.390122 0.390122 0.390122 -0.045925 -0.045925 2 H 0.390122 0.499907 -0.023031 -0.023031 0.003864 -0.002992 3 H 0.390122 -0.023031 0.499907 -0.023031 -0.002992 0.003864 4 H 0.390122 -0.023031 -0.023031 0.499907 -0.002992 -0.002992 5 C -0.045925 0.003864 -0.002992 -0.002992 4.928679 -0.045925 6 C -0.045925 -0.002992 0.003864 -0.002992 -0.045925 4.928679 7 H 0.003864 -0.000193 0.000010 0.000010 0.390122 -0.002992 8 H -0.002992 0.000010 -0.000389 0.003158 0.390122 -0.002992 9 H -0.002992 0.000010 0.003158 -0.000389 0.390122 0.003864 10 H -0.002992 -0.000389 0.000010 0.003158 -0.002992 0.390122 11 H 0.003864 0.000010 -0.000193 0.000010 -0.002992 0.390122 12 H -0.002992 0.003158 0.000010 -0.000389 0.003864 0.390122 13 C -0.045925 -0.002992 -0.002992 0.003864 -0.045925 -0.045925 14 H 0.003864 0.000010 0.000010 -0.000193 -0.002992 -0.002992 15 H -0.002992 -0.000389 0.003158 0.000010 -0.002992 0.003864 16 H -0.002992 0.003158 -0.000389 0.000010 0.003864 -0.002992 17 N 0.240655 -0.028849 -0.028849 -0.028849 0.240655 0.240655 7 8 9 10 11 12 1 C 0.003864 -0.002992 -0.002992 -0.002992 0.003864 -0.002992 2 H -0.000193 0.000010 0.000010 -0.000389 0.000010 0.003158 3 H 0.000010 -0.000389 0.003158 0.000010 -0.000193 0.000010 4 H 0.000010 0.003158 -0.000389 0.003158 0.000010 -0.000389 5 C 0.390122 0.390122 0.390122 -0.002992 -0.002992 0.003864 6 C -0.002992 -0.002992 0.003864 0.390122 0.390122 0.390122 7 H 0.499907 -0.023031 -0.023031 -0.000389 0.003158 0.000010 8 H -0.023031 0.499907 -0.023031 0.003158 -0.000389 0.000010 9 H -0.023031 -0.023031 0.499907 0.000010 0.000010 -0.000193 10 H -0.000389 0.003158 0.000010 0.499907 -0.023031 -0.023031 11 H 0.003158 -0.000389 0.000010 -0.023031 0.499907 -0.023031 12 H 0.000010 0.000010 -0.000193 -0.023031 -0.023031 0.499907 13 C -0.002992 0.003864 -0.002992 0.003864 -0.002992 -0.002992 14 H 0.003158 0.000010 -0.000389 0.000010 0.003158 -0.000389 15 H -0.000389 0.000010 0.003158 -0.000193 0.000010 0.000010 16 H 0.000010 -0.000193 0.000010 0.000010 -0.000389 0.003158 17 N -0.028849 -0.028849 -0.028849 -0.028849 -0.028849 -0.028849 13 14 15 16 17 1 C -0.045925 0.003864 -0.002992 -0.002992 0.240655 2 H -0.002992 0.000010 -0.000389 0.003158 -0.028849 3 H -0.002992 0.000010 0.003158 -0.000389 -0.028849 4 H 0.003864 -0.000193 0.000010 0.000010 -0.028849 5 C -0.045925 -0.002992 -0.002992 0.003864 0.240655 6 C -0.045925 -0.002992 0.003864 -0.002992 0.240655 7 H -0.002992 0.003158 -0.000389 0.000010 -0.028849 8 H 0.003864 0.000010 0.000010 -0.000193 -0.028849 9 H -0.002992 -0.000389 0.003158 0.000010 -0.028849 10 H 0.003864 0.000010 -0.000193 0.000010 -0.028849 11 H -0.002992 0.003158 0.000010 -0.000389 -0.028849 12 H -0.002992 -0.000389 0.000010 0.003158 -0.028849 13 C 4.928679 0.390122 0.390122 0.390122 0.240655 14 H 0.390122 0.499907 -0.023031 -0.023031 -0.028849 15 H 0.390122 -0.023031 0.499907 -0.023031 -0.028849 16 H 0.390122 -0.023031 -0.023031 0.499907 -0.028849 17 N 0.240655 -0.028849 -0.028849 -0.028849 6.780695 Mulliken charges: 1 1 C -0.195563 2 H 0.181615 3 H 0.181615 4 H 0.181615 5 C -0.195563 6 C -0.195563 7 H 0.181615 8 H 0.181615 9 H 0.181615 10 H 0.181615 11 H 0.181615 12 H 0.181615 13 C -0.195563 14 H 0.181615 15 H 0.181615 16 H 0.181615 17 N -0.397125 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349281 5 C 0.349281 6 C 0.349281 13 C 0.349281 17 N -0.397125 Electronic spatial extent (au): = 447.0975 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= -25.8391 YY= -25.8391 ZZ= -25.8391 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= -0.9812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0903 YYYY= -181.0903 ZZZZ= -181.0903 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9846 XXZZ= -53.9846 YYZZ= -53.9846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130942485335D+02 E-N=-9.116489216349D+02 KE= 2.120120023169D+02 Symmetry A KE= 8.621760693809D+01 Symmetry B1 KE= 4.193146512629D+01 Symmetry B2 KE= 4.193146512629D+01 Symmetry B3 KE= 4.193146512629D+01 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 -0.000002756 2 1 0.000000000 -0.000020878 0.000009654 3 1 0.000018081 0.000010439 0.000009654 4 1 -0.000018081 0.000010439 0.000009654 5 6 0.000000000 0.000002598 0.000000919 6 6 -0.000002250 -0.000001299 0.000000919 7 1 0.000000000 -0.000016061 0.000016466 8 1 -0.000018081 -0.000005622 -0.000013060 9 1 0.000018081 -0.000005622 -0.000013060 10 1 -0.000004172 0.000018469 -0.000013060 11 1 0.000013909 0.000008030 0.000016466 12 1 0.000013909 -0.000012848 -0.000013060 13 6 0.000002250 -0.000001299 0.000000919 14 1 -0.000013909 0.000008030 0.000016466 15 1 0.000004172 0.000018469 -0.000013060 16 1 -0.000013909 -0.000012848 -0.000013060 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020878 RMS 0.000011184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026205 RMS 0.000012416 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.04746 Eigenvalues --- 0.04746 0.04746 0.05834 0.05834 0.05834 Eigenvalues --- 0.05834 0.05834 0.05834 0.05834 0.05834 Eigenvalues --- 0.14391 0.14391 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31410 Eigenvalues --- 0.31410 0.31410 0.31410 0.34791 0.34791 Eigenvalues --- 0.34791 0.34791 0.34791 0.34791 0.34791 Eigenvalues --- 0.34791 0.34791 0.34791 0.34791 0.34791 RFO step: Lambda=-5.93727406D-08 EMin= 2.44536486D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011440 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.88D-09 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 2.85237 0.00003 0.00000 0.00008 0.00008 2.85245 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 2.85237 0.00003 0.00000 0.00008 0.00008 2.85245 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 2.85237 0.00003 0.00000 0.00008 0.00008 2.85245 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 2.85237 0.00003 0.00000 0.00008 0.00008 2.85245 A1 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A2 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A3 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A4 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A5 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A6 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A7 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A8 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A9 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A10 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A11 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A12 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A13 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A14 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A15 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A16 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A17 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A18 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A19 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A20 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A21 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A22 1.92082 -0.00002 0.00000 -0.00010 -0.00010 1.92072 A23 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 A24 1.90034 0.00002 0.00000 0.00010 0.00010 1.90044 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000295 0.000060 NO RMS Displacement 0.000114 0.000040 NO Predicted change in Energy=-2.968637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509451 2 1 0 0.000000 1.031465 1.862342 3 1 0 -0.893275 -0.515733 1.862342 4 1 0 0.893275 -0.515733 1.862342 5 6 0 0.000000 -1.423124 -0.503150 6 6 0 1.232462 0.711562 -0.503150 7 1 0 0.000000 -1.412012 -1.593256 8 1 0 0.893275 -1.927744 -0.134543 9 1 0 -0.893275 -1.927744 -0.134543 10 1 0 2.116113 0.190273 -0.134543 11 1 0 1.222838 0.706006 -1.593256 12 1 0 1.222838 1.737471 -0.134543 13 6 0 -1.232462 0.711562 -0.503150 14 1 0 -1.222838 0.706006 -1.593256 15 1 0 -2.116113 0.190273 -0.134543 16 1 0 -1.222838 1.737471 -0.134543 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090162 1.786550 0.000000 4 H 1.090162 1.786550 1.786550 0.000000 5 C 2.464923 3.408895 2.686421 2.686421 0.000000 6 C 2.464923 2.686421 3.408895 2.686421 2.464923 7 H 3.408895 4.232226 3.680002 3.680002 1.090162 8 H 2.686421 3.680002 3.028711 2.445676 1.090162 9 H 2.686421 3.680002 2.445676 3.028711 1.090162 10 H 2.686421 3.028711 3.680002 2.445676 2.686421 11 H 3.408895 3.680002 4.232226 3.680002 2.686421 12 H 2.686421 2.445676 3.680002 3.028711 3.408895 13 C 2.464923 2.686421 2.686421 3.408895 2.464923 14 H 3.408895 3.680002 3.680002 4.232226 2.686421 15 H 2.686421 3.028711 2.445676 3.680002 2.686421 16 H 2.686421 2.445676 3.028711 3.680002 3.408895 17 N 1.509451 2.128906 2.128906 2.128906 1.509451 6 7 8 9 10 6 C 0.000000 7 H 2.686421 0.000000 8 H 2.686421 1.786550 0.000000 9 H 3.408895 1.786550 1.786550 0.000000 10 H 1.090162 3.028711 2.445676 3.680002 0.000000 11 H 1.090162 2.445676 3.028711 3.680002 1.786550 12 H 1.090162 3.680002 3.680002 4.232226 1.786550 13 C 2.464923 2.686421 3.408895 2.686421 3.408895 14 H 2.686421 2.445676 3.680002 3.028711 3.680002 15 H 3.408895 3.028711 3.680002 2.445676 4.232226 16 H 2.686421 3.680002 4.232226 3.680002 3.680002 17 N 1.509451 2.128906 2.128906 2.128906 2.128906 11 12 13 14 15 11 H 0.000000 12 H 1.786550 0.000000 13 C 2.686421 2.686421 0.000000 14 H 2.445676 3.028711 1.090162 0.000000 15 H 3.680002 3.680002 1.090162 1.786550 0.000000 16 H 3.028711 2.445676 1.090162 1.786550 1.786550 17 N 2.128906 2.128906 1.509451 2.128906 2.128906 16 17 16 H 0.000000 17 N 2.128906 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 0.871482 0.871482 0.871482 2 1 0 1.496318 1.496318 0.233036 3 1 0 0.233036 1.496318 1.496318 4 1 0 1.496318 0.233036 1.496318 5 6 0 -0.871482 -0.871482 0.871482 6 6 0 0.871482 -0.871482 -0.871482 7 1 0 -1.496318 -1.496318 0.233036 8 1 0 -0.233036 -1.496318 1.496318 9 1 0 -1.496318 -0.233036 1.496318 10 1 0 1.496318 -1.496318 -0.233036 11 1 0 0.233036 -1.496318 -1.496318 12 1 0 1.496318 -0.233036 -1.496318 13 6 0 -0.871482 0.871482 -0.871482 14 1 0 -1.496318 0.233036 -1.496318 15 1 0 -1.496318 1.496318 -0.233036 16 1 0 -0.233036 1.496318 -1.496318 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173659 4.6173659 4.6173659 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 213.0888107052 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. GSVD: received Info= 1 from GESDD. 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: "\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\optimisation N\KK_N_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 0.707107 Ang= 90.00 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=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284208 A.U. after 6 cycles NFock= 6 Conv=0.71D-09 -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 -0.000007776 2 1 0.000000000 0.000002579 -0.000002162 3 1 -0.000002233 -0.000001289 -0.000002162 4 1 0.000002233 -0.000001289 -0.000002162 5 6 0.000000000 0.000007331 0.000002592 6 6 -0.000006349 -0.000003666 0.000002592 7 1 0.000000000 0.000002898 -0.000001711 8 1 0.000002233 0.000001608 0.000001936 9 1 -0.000002233 0.000001608 0.000001936 10 1 -0.000000276 -0.000002738 0.000001936 11 1 -0.000002510 -0.000001449 -0.000001711 12 1 -0.000002510 0.000001130 0.000001936 13 6 0.000006349 -0.000003666 0.000002592 14 1 0.000002510 -0.000001449 -0.000001711 15 1 0.000000276 -0.000002738 0.000001936 16 1 0.000002510 0.000001130 0.000001936 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007776 RMS 0.000002722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014262 RMS 0.000003605 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.31D-08 DEPred=-2.97D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 5.59D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.04746 Eigenvalues --- 0.04746 0.04746 0.05833 0.05833 0.05833 Eigenvalues --- 0.05833 0.05833 0.05833 0.05833 0.05833 Eigenvalues --- 0.14391 0.14391 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16908 0.31410 Eigenvalues --- 0.31410 0.31410 0.33386 0.34791 0.34791 Eigenvalues --- 0.34791 0.34791 0.34791 0.34791 0.34791 Eigenvalues --- 0.34791 0.34791 0.34791 0.34791 0.37863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.81406406D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81807 0.18193 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.75D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R2 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R3 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R4 2.85245 -0.00001 -0.00002 -0.00002 -0.00004 2.85241 R5 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R6 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R7 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R8 2.85245 -0.00001 -0.00002 -0.00002 -0.00004 2.85241 R9 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R10 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R11 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R12 2.85245 -0.00001 -0.00002 -0.00002 -0.00004 2.85241 R13 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R14 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R15 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R16 2.85245 -0.00001 -0.00002 -0.00002 -0.00004 2.85241 A1 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A2 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A3 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A4 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A5 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A6 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A7 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A8 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A9 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A10 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A11 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A12 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A13 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A14 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A15 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A16 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A17 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A18 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A19 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A20 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A21 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A22 1.92072 0.00000 0.00002 0.00000 0.00001 1.92073 A23 1.90044 0.00000 -0.00002 0.00000 -0.00001 1.90043 A24 1.90044 0.00000 -0.00002 0.00000 -0.00001 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000063 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-1.571751D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509432 2 1 0 0.000000 1.031472 1.862309 3 1 0 -0.893281 -0.515736 1.862309 4 1 0 0.893281 -0.515736 1.862309 5 6 0 0.000000 -1.423106 -0.503144 6 6 0 1.232446 0.711553 -0.503144 7 1 0 0.000000 -1.411978 -1.593251 8 1 0 0.893281 -1.927714 -0.134529 9 1 0 -0.893281 -1.927714 -0.134529 10 1 0 2.116090 0.190253 -0.134529 11 1 0 1.222809 0.705989 -1.593251 12 1 0 1.222809 1.737461 -0.134529 13 6 0 -1.232446 0.711553 -0.503144 14 1 0 -1.222809 0.705989 -1.593251 15 1 0 -2.116090 0.190253 -0.134529 16 1 0 -1.222809 1.737461 -0.134529 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786562 0.000000 4 H 1.090164 1.786562 1.786562 0.000000 5 C 2.464892 3.408859 2.686381 2.686381 0.000000 6 C 2.464892 2.686381 3.408859 2.686381 2.464892 7 H 3.408859 4.232180 3.679959 3.679959 1.090164 8 H 2.686381 3.679959 3.028671 2.445618 1.090164 9 H 2.686381 3.679959 2.445618 3.028671 1.090164 10 H 2.686381 3.028671 3.679959 2.445618 2.686381 11 H 3.408859 3.679959 4.232180 3.679959 2.686381 12 H 2.686381 2.445618 3.679959 3.028671 3.408859 13 C 2.464892 2.686381 2.686381 3.408859 2.464892 14 H 3.408859 3.679959 3.679959 4.232180 2.686381 15 H 2.686381 3.028671 2.445618 3.679959 2.686381 16 H 2.686381 2.445618 3.028671 3.679959 3.408859 17 N 1.509432 2.128880 2.128880 2.128880 1.509432 6 7 8 9 10 6 C 0.000000 7 H 2.686381 0.000000 8 H 2.686381 1.786562 0.000000 9 H 3.408859 1.786562 1.786562 0.000000 10 H 1.090164 3.028671 2.445618 3.679959 0.000000 11 H 1.090164 2.445618 3.028671 3.679959 1.786562 12 H 1.090164 3.679959 3.679959 4.232180 1.786562 13 C 2.464892 2.686381 3.408859 2.686381 3.408859 14 H 2.686381 2.445618 3.679959 3.028671 3.679959 15 H 3.408859 3.028671 3.679959 2.445618 4.232180 16 H 2.686381 3.679959 4.232180 3.679959 3.679959 17 N 1.509432 2.128880 2.128880 2.128880 2.128880 11 12 13 14 15 11 H 0.000000 12 H 1.786562 0.000000 13 C 2.686381 2.686381 0.000000 14 H 2.445618 3.028671 1.090164 0.000000 15 H 3.679959 3.679959 1.090164 1.786562 0.000000 16 H 3.028671 2.445618 1.090164 1.786562 1.786562 17 N 2.128880 2.128880 1.509432 2.128880 2.128880 16 17 16 H 0.000000 17 N 2.128880 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 0.871471 0.871471 0.871471 2 1 0 1.496301 1.496301 0.233011 3 1 0 0.233011 1.496301 1.496301 4 1 0 1.496301 0.233011 1.496301 5 6 0 -0.871471 -0.871471 0.871471 6 6 0 0.871471 -0.871471 -0.871471 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 1 0 -1.496301 -0.233011 1.496301 10 1 0 1.496301 -1.496301 -0.233011 11 1 0 0.233011 -1.496301 -1.496301 12 1 0 1.496301 -0.233011 -1.496301 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -1.496301 0.233011 -1.496301 15 1 0 -1.496301 1.496301 -0.233011 16 1 0 -0.233011 1.496301 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174810 4.6174810 4.6174810 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 213.0909908438 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: "\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\optimisation N\KK_N_opt.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=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284210 A.U. after 6 cycles NFock= 6 Conv=0.11D-09 -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 -0.000002090 2 1 0.000000000 0.000000277 0.000000331 3 1 -0.000000240 -0.000000139 0.000000331 4 1 0.000000240 -0.000000139 0.000000331 5 6 0.000000000 0.000001970 0.000000697 6 6 -0.000001706 -0.000000985 0.000000697 7 1 0.000000000 -0.000000220 -0.000000372 8 1 0.000000240 -0.000000359 0.000000020 9 1 -0.000000240 -0.000000359 0.000000020 10 1 0.000000431 -0.000000029 0.000000020 11 1 0.000000191 0.000000110 -0.000000372 12 1 0.000000191 0.000000387 0.000000020 13 6 0.000001706 -0.000000985 0.000000697 14 1 -0.000000191 0.000000110 -0.000000372 15 1 -0.000000431 -0.000000029 0.000000020 16 1 -0.000000191 0.000000387 0.000000020 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001096 RMS 0.000000307 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= -1.62D-09 DEPred=-1.57D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.00D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.04746 Eigenvalues --- 0.04746 0.04746 0.05833 0.05833 0.05833 Eigenvalues --- 0.05833 0.05833 0.05833 0.05833 0.05833 Eigenvalues --- 0.14391 0.14391 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17594 0.31410 Eigenvalues --- 0.31410 0.31410 0.33241 0.34791 0.34791 Eigenvalues --- 0.34791 0.34791 0.34791 0.34791 0.34791 Eigenvalues --- 0.34791 0.34791 0.34791 0.34791 0.34885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.50843056D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.12533 -0.10360 -0.02173 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.37D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 A1 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A2 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A3 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A4 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A5 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A6 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A7 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A8 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A9 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A10 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A11 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A12 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A13 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A14 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A15 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A16 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A17 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A18 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A19 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A20 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A21 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A22 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A23 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A24 1.90043 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000004 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-1.504767D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0497 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8864 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0497 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8864 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8864 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0497 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.0497 -DE/DX = 0.0 ! ! A9 A(7,5,17) 108.8864 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0497 -DE/DX = 0.0 ! ! A11 A(8,5,17) 108.8864 -DE/DX = 0.0 ! ! A12 A(9,5,17) 108.8864 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0497 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0497 -DE/DX = 0.0 ! ! A15 A(10,6,17) 108.8864 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0497 -DE/DX = 0.0 ! ! A17 A(11,6,17) 108.8864 -DE/DX = 0.0 ! ! A18 A(12,6,17) 108.8864 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0497 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0497 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8864 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0497 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8864 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8864 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 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(3,1,17,6) 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(4,1,17,6) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -60.0 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 60.0 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 60.0 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) 180.0 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -60.0 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -60.0 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) 180.0 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 60.0 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -60.0 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) 180.0 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 60.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) -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 1.509432 2 1 0 0.000000 1.031472 1.862309 3 1 0 -0.893281 -0.515736 1.862309 4 1 0 0.893281 -0.515736 1.862309 5 6 0 0.000000 -1.423106 -0.503144 6 6 0 1.232446 0.711553 -0.503144 7 1 0 0.000000 -1.411978 -1.593251 8 1 0 0.893281 -1.927714 -0.134529 9 1 0 -0.893281 -1.927714 -0.134529 10 1 0 2.116090 0.190253 -0.134529 11 1 0 1.222809 0.705989 -1.593251 12 1 0 1.222809 1.737461 -0.134529 13 6 0 -1.232446 0.711553 -0.503144 14 1 0 -1.222809 0.705989 -1.593251 15 1 0 -2.116090 0.190253 -0.134529 16 1 0 -1.222809 1.737461 -0.134529 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786562 0.000000 4 H 1.090164 1.786562 1.786562 0.000000 5 C 2.464892 3.408859 2.686381 2.686381 0.000000 6 C 2.464892 2.686381 3.408859 2.686381 2.464892 7 H 3.408859 4.232180 3.679959 3.679959 1.090164 8 H 2.686381 3.679959 3.028671 2.445618 1.090164 9 H 2.686381 3.679959 2.445618 3.028671 1.090164 10 H 2.686381 3.028671 3.679959 2.445618 2.686381 11 H 3.408859 3.679959 4.232180 3.679959 2.686381 12 H 2.686381 2.445618 3.679959 3.028671 3.408859 13 C 2.464892 2.686381 2.686381 3.408859 2.464892 14 H 3.408859 3.679959 3.679959 4.232180 2.686381 15 H 2.686381 3.028671 2.445618 3.679959 2.686381 16 H 2.686381 2.445618 3.028671 3.679959 3.408859 17 N 1.509432 2.128880 2.128880 2.128880 1.509432 6 7 8 9 10 6 C 0.000000 7 H 2.686381 0.000000 8 H 2.686381 1.786562 0.000000 9 H 3.408859 1.786562 1.786562 0.000000 10 H 1.090164 3.028671 2.445618 3.679959 0.000000 11 H 1.090164 2.445618 3.028671 3.679959 1.786562 12 H 1.090164 3.679959 3.679959 4.232180 1.786562 13 C 2.464892 2.686381 3.408859 2.686381 3.408859 14 H 2.686381 2.445618 3.679959 3.028671 3.679959 15 H 3.408859 3.028671 3.679959 2.445618 4.232180 16 H 2.686381 3.679959 4.232180 3.679959 3.679959 17 N 1.509432 2.128880 2.128880 2.128880 2.128880 11 12 13 14 15 11 H 0.000000 12 H 1.786562 0.000000 13 C 2.686381 2.686381 0.000000 14 H 2.445618 3.028671 1.090164 0.000000 15 H 3.679959 3.679959 1.090164 1.786562 0.000000 16 H 3.028671 2.445618 1.090164 1.786562 1.786562 17 N 2.128880 2.128880 1.509432 2.128880 2.128880 16 17 16 H 0.000000 17 N 2.128880 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 0.871471 0.871471 0.871471 2 1 0 1.496301 1.496301 0.233011 3 1 0 0.233011 1.496301 1.496301 4 1 0 1.496301 0.233011 1.496301 5 6 0 -0.871471 -0.871471 0.871471 6 6 0 0.871471 -0.871471 -0.871471 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 1 0 -1.496301 -0.233011 1.496301 10 1 0 1.496301 -1.496301 -0.233011 11 1 0 0.233011 -1.496301 -1.496301 12 1 0 1.496301 -0.233011 -1.496301 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -1.496301 0.233011 -1.496301 15 1 0 -1.496301 1.496301 -0.233011 16 1 0 -0.233011 1.496301 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174810 4.6174810 4.6174810 ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90599 1.91317 Alpha virt. eigenvalues -- 1.91317 1.91317 1.92360 1.92360 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40726 2.40726 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47230 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71267 2.71267 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32448 3.32448 3.96322 Alpha virt. eigenvalues -- 4.31130 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928664 0.390123 0.390123 0.390123 -0.045921 -0.045921 2 H 0.390123 0.499900 -0.023034 -0.023034 0.003863 -0.002990 3 H 0.390123 -0.023034 0.499900 -0.023034 -0.002990 0.003863 4 H 0.390123 -0.023034 -0.023034 0.499900 -0.002990 -0.002990 5 C -0.045921 0.003863 -0.002990 -0.002990 4.928664 -0.045921 6 C -0.045921 -0.002990 0.003863 -0.002990 -0.045921 4.928664 7 H 0.003863 -0.000192 0.000010 0.000010 0.390123 -0.002990 8 H -0.002990 0.000010 -0.000389 0.003157 0.390123 -0.002990 9 H -0.002990 0.000010 0.003157 -0.000389 0.390123 0.003863 10 H -0.002990 -0.000389 0.000010 0.003157 -0.002990 0.390123 11 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 0.390123 12 H -0.002990 0.003157 0.000010 -0.000389 0.003863 0.390123 13 C -0.045921 -0.002990 -0.002990 0.003863 -0.045921 -0.045921 14 H 0.003863 0.000010 0.000010 -0.000192 -0.002990 -0.002990 15 H -0.002990 -0.000389 0.003157 0.000010 -0.002990 0.003863 16 H -0.002990 0.003157 -0.000389 0.000010 0.003863 -0.002990 17 N 0.240668 -0.028843 -0.028843 -0.028843 0.240668 0.240668 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.002990 -0.002990 0.003863 -0.002990 2 H -0.000192 0.000010 0.000010 -0.000389 0.000010 0.003157 3 H 0.000010 -0.000389 0.003157 0.000010 -0.000192 0.000010 4 H 0.000010 0.003157 -0.000389 0.003157 0.000010 -0.000389 5 C 0.390123 0.390123 0.390123 -0.002990 -0.002990 0.003863 6 C -0.002990 -0.002990 0.003863 0.390123 0.390123 0.390123 7 H 0.499900 -0.023034 -0.023034 -0.000389 0.003157 0.000010 8 H -0.023034 0.499900 -0.023034 0.003157 -0.000389 0.000010 9 H -0.023034 -0.023034 0.499900 0.000010 0.000010 -0.000192 10 H -0.000389 0.003157 0.000010 0.499900 -0.023034 -0.023034 11 H 0.003157 -0.000389 0.000010 -0.023034 0.499900 -0.023034 12 H 0.000010 0.000010 -0.000192 -0.023034 -0.023034 0.499900 13 C -0.002990 0.003863 -0.002990 0.003863 -0.002990 -0.002990 14 H 0.003157 0.000010 -0.000389 0.000010 0.003157 -0.000389 15 H -0.000389 0.000010 0.003157 -0.000192 0.000010 0.000010 16 H 0.000010 -0.000192 0.000010 0.000010 -0.000389 0.003157 17 N -0.028843 -0.028843 -0.028843 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045921 0.003863 -0.002990 -0.002990 0.240668 2 H -0.002990 0.000010 -0.000389 0.003157 -0.028843 3 H -0.002990 0.000010 0.003157 -0.000389 -0.028843 4 H 0.003863 -0.000192 0.000010 0.000010 -0.028843 5 C -0.045921 -0.002990 -0.002990 0.003863 0.240668 6 C -0.045921 -0.002990 0.003863 -0.002990 0.240668 7 H -0.002990 0.003157 -0.000389 0.000010 -0.028843 8 H 0.003863 0.000010 0.000010 -0.000192 -0.028843 9 H -0.002990 -0.000389 0.003157 0.000010 -0.028843 10 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 11 H -0.002990 0.003157 0.000010 -0.000389 -0.028843 12 H -0.002990 -0.000389 0.000010 0.003157 -0.028843 13 C 4.928664 0.390123 0.390123 0.390123 0.240668 14 H 0.390123 0.499900 -0.023034 -0.023034 -0.028843 15 H 0.390123 -0.023034 0.499900 -0.023034 -0.028843 16 H 0.390123 -0.023034 -0.023034 0.499900 -0.028843 17 N 0.240668 -0.028843 -0.028843 -0.028843 6.780576 Mulliken charges: 1 1 C -0.195585 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195585 6 C -0.195585 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 C -0.195585 14 H 0.181623 15 H 0.181623 16 H 0.181623 17 N -0.397136 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349284 6 C 0.349284 13 C 0.349284 17 N -0.397136 Electronic spatial extent (au): = 447.1147 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= -25.8381 YY= -25.8381 ZZ= -25.8381 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= 0.9842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0915 YYYY= -181.0915 ZZZZ= -181.0915 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9838 XXZZ= -53.9838 YYZZ= -53.9838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130909908438D+02 E-N=-9.116425985378D+02 KE= 2.120120904462D+02 Symmetry A KE= 8.621766102352D+01 Symmetry B1 KE= 4.193147647424D+01 Symmetry B2 KE= 4.193147647424D+01 Symmetry B3 KE= 4.193147647424D+01 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|KK23 11|18-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=u ltrafine scf=conver=9||KK_N(CH3)4||1,1|C,0.0000000009,0.0000000031,1.5 094319606|H,0.0000000004,1.0314719361,1.8623093311|H,-0.8932808954,-0. 5157359633,1.8623093336|H,0.8932808984,-0.5157359621,1.8623093325|C,0. 0000000007,-1.4231061002,-0.503143986|C,1.2324460347,0.7115530517,-0.5 031439895|H,0.,-1.4119781008,-1.5932508407|H,0.8932808981,-1.927714064 6,-0.1345292444|H,-0.8932808956,-1.9277140658,-0.1345292433|H,2.116089 8008,0.1902530861,-0.1345292479|H,1.2228089027,0.7059890499,-1.5932508 442|H,1.2228089029,1.7374609843,-0.1345292493|C,-1.2324460363,0.711553 05,-0.503143988|H,-1.2228089056,0.7059890482,-1.5932508427|H,-2.116089 8012,0.1902530832,-0.1345292453|H,-1.2228089054,1.7374609827,-0.134529 2478|N,0.,0.0000000012,-0.0000000007||Version=EM64W-G09RevD.01|State=1 -A1|HF=-214.1812842|RMSD=1.120e-010|RMSF=6.217e-007|Dipole=0.,0.,0.|Qu adrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:43:50 2013.