Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4068. 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 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3 )4]+_opt_dgp12.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) 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=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0. 0. 1.47 H 0.87365 -0.5044 1.82667 H 0. 1.0088 1.82667 H -0.87365 -0.5044 1.82667 C 0. -1.38593 -0.49 H -0.87365 -1.89033 -0.13333 H 0. -1.38593 -1.56 H 0.87365 -1.89033 -0.13333 C 1.20025 0.69296 -0.49 H 1.20025 0.69296 -1.56 H 1.20025 1.70177 -0.13333 H 2.0739 0.18856 -0.13333 C -1.20025 0.69296 -0.49 H -1.20025 1.70177 -0.13333 H -1.20025 0.69296 -1.56 H -2.0739 0.18856 -0.13333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -180.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -180.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 60.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.470000 3 1 0 0.873650 -0.504402 1.826666 4 1 0 0.000000 1.008804 1.826666 5 1 0 -0.873650 -0.504402 1.826666 6 6 0 0.000000 -1.385929 -0.490000 7 1 0 -0.873650 -1.890331 -0.133334 8 1 0 0.000000 -1.385929 -1.559998 9 1 0 0.873650 -1.890331 -0.133334 10 6 0 1.200250 0.692965 -0.490000 11 1 0 1.200250 0.692965 -1.559998 12 1 0 1.200250 1.701769 -0.133334 13 1 0 2.073900 0.188563 -0.133334 14 6 0 -1.200250 0.692965 -0.490000 15 1 0 -1.200250 1.701769 -0.133334 16 1 0 -1.200250 0.692965 -1.559998 17 1 0 -2.073900 0.188563 -0.133334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086719 1.069998 0.000000 4 H 2.086719 1.069998 1.747300 0.000000 5 H 2.086719 1.069998 1.747300 1.747300 0.000000 6 C 1.470000 2.400500 2.628173 3.331919 2.628173 7 H 2.086719 2.628173 2.969083 3.606917 2.400500 8 H 2.086719 3.331919 3.606917 4.147800 3.606917 9 H 2.086719 2.628173 2.400500 3.606917 2.969083 10 C 1.470000 2.400500 2.628173 2.628173 3.331919 11 H 2.086719 3.331919 3.606917 3.606917 4.147800 12 H 2.086719 2.628173 2.969083 2.400500 3.606917 13 H 2.086719 2.628173 2.400500 2.969083 3.606917 14 C 1.470000 2.400500 3.331919 2.628173 2.628173 15 H 2.086719 2.628173 3.606917 2.400500 2.969083 16 H 2.086719 3.331919 4.147800 3.606917 3.606917 17 H 2.086719 2.628173 3.606917 2.969083 2.400500 6 7 8 9 10 6 C 0.000000 7 H 1.069998 0.000000 8 H 1.069998 1.747300 0.000000 9 H 1.069998 1.747300 1.747300 0.000000 10 C 2.400500 3.331919 2.628173 2.628173 0.000000 11 H 2.628173 3.606917 2.400500 2.969083 1.069998 12 H 3.331919 4.147800 3.606917 3.606917 1.069998 13 H 2.628173 3.606917 2.969083 2.400500 1.069998 14 C 2.400500 2.628173 2.628173 3.331919 2.400500 15 H 3.331919 3.606917 3.606917 4.147800 2.628173 16 H 2.628173 2.969083 2.400500 3.606917 2.628173 17 H 2.628173 2.400500 2.969083 3.606917 3.331919 11 12 13 14 15 11 H 0.000000 12 H 1.747300 0.000000 13 H 1.747300 1.747300 0.000000 14 C 2.628173 2.628173 3.331919 0.000000 15 H 2.969083 2.400500 3.606917 1.069998 0.000000 16 H 2.400500 2.969083 3.606917 1.069998 1.747300 17 H 3.606917 3.606917 4.147800 1.069998 1.747300 16 17 16 H 0.000000 17 H 1.747300 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.848705 0.848705 0.848705 3 1 0 1.466469 0.230941 1.466469 4 1 0 1.466469 1.466469 0.230941 5 1 0 0.230941 1.466469 1.466469 6 6 0 -0.848705 -0.848705 0.848705 7 1 0 -1.466469 -0.230941 1.466469 8 1 0 -1.466469 -1.466469 0.230941 9 1 0 -0.230941 -1.466469 1.466469 10 6 0 0.848705 -0.848705 -0.848705 11 1 0 0.230941 -1.466469 -1.466469 12 1 0 1.466469 -0.230941 -1.466469 13 1 0 1.466469 -1.466469 -0.230941 14 6 0 -0.848705 0.848705 -0.848705 15 1 0 -0.230941 1.466469 -1.466469 16 1 0 -1.466469 0.230941 -1.466469 17 1 0 -1.466469 1.466469 -0.230941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474570 4.8474570 4.8474570 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 218.1375747452 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= 4.88D-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) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (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) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. 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) = -214.174455693 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (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) (T2) (T2) (T2) (A1) (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 -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01826 -0.01826 -0.01826 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04654 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29301 0.29301 0.29550 0.29550 Alpha virt. eigenvalues -- 0.29550 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55883 0.55883 0.55883 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71206 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73305 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30451 1.30451 1.30451 1.31206 Alpha virt. eigenvalues -- 1.31206 1.31206 1.61245 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72186 1.72186 Alpha virt. eigenvalues -- 1.72186 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91142 1.91142 1.91142 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.52000 2.70555 Alpha virt. eigenvalues -- 2.70555 2.70555 2.77412 2.77412 2.82425 Alpha virt. eigenvalues -- 2.82425 2.82425 3.02068 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27591 Alpha virt. eigenvalues -- 3.27591 3.27591 3.38649 3.38649 4.02693 Alpha virt. eigenvalues -- 4.34127 4.34674 4.34674 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.723062 0.253277 -0.029898 -0.029898 -0.029898 0.253277 2 C 0.253277 4.926716 0.394206 0.394206 0.394206 -0.051610 3 H -0.029898 0.394206 0.498116 -0.023459 -0.023459 -0.003626 4 H -0.029898 0.394206 -0.023459 0.498116 -0.023459 0.004622 5 H -0.029898 0.394206 -0.023459 -0.023459 0.498116 -0.003626 6 C 0.253277 -0.051610 -0.003626 0.004622 -0.003626 4.926716 7 H -0.029898 -0.003626 -0.000496 0.000028 0.003419 0.394206 8 H -0.029898 0.004622 0.000028 -0.000246 0.000028 0.394206 9 H -0.029898 -0.003626 0.003419 0.000028 -0.000496 0.394206 10 C 0.253277 -0.051610 -0.003626 -0.003626 0.004622 -0.051610 11 H -0.029898 0.004622 0.000028 0.000028 -0.000246 -0.003626 12 H -0.029898 -0.003626 -0.000496 0.003419 0.000028 0.004622 13 H -0.029898 -0.003626 0.003419 -0.000496 0.000028 -0.003626 14 C 0.253277 -0.051610 0.004622 -0.003626 -0.003626 -0.051610 15 H -0.029898 -0.003626 0.000028 0.003419 -0.000496 0.004622 16 H -0.029898 0.004622 -0.000246 0.000028 0.000028 -0.003626 17 H -0.029898 -0.003626 0.000028 -0.000496 0.003419 -0.003626 7 8 9 10 11 12 1 N -0.029898 -0.029898 -0.029898 0.253277 -0.029898 -0.029898 2 C -0.003626 0.004622 -0.003626 -0.051610 0.004622 -0.003626 3 H -0.000496 0.000028 0.003419 -0.003626 0.000028 -0.000496 4 H 0.000028 -0.000246 0.000028 -0.003626 0.000028 0.003419 5 H 0.003419 0.000028 -0.000496 0.004622 -0.000246 0.000028 6 C 0.394206 0.394206 0.394206 -0.051610 -0.003626 0.004622 7 H 0.498116 -0.023459 -0.023459 0.004622 0.000028 -0.000246 8 H -0.023459 0.498116 -0.023459 -0.003626 0.003419 0.000028 9 H -0.023459 -0.023459 0.498116 -0.003626 -0.000496 0.000028 10 C 0.004622 -0.003626 -0.003626 4.926716 0.394206 0.394206 11 H 0.000028 0.003419 -0.000496 0.394206 0.498116 -0.023459 12 H -0.000246 0.000028 0.000028 0.394206 -0.023459 0.498116 13 H 0.000028 -0.000496 0.003419 0.394206 -0.023459 -0.023459 14 C -0.003626 -0.003626 0.004622 -0.051610 -0.003626 -0.003626 15 H 0.000028 0.000028 -0.000246 -0.003626 -0.000496 0.003419 16 H -0.000496 0.003419 0.000028 -0.003626 0.003419 -0.000496 17 H 0.003419 -0.000496 0.000028 0.004622 0.000028 0.000028 13 14 15 16 17 1 N -0.029898 0.253277 -0.029898 -0.029898 -0.029898 2 C -0.003626 -0.051610 -0.003626 0.004622 -0.003626 3 H 0.003419 0.004622 0.000028 -0.000246 0.000028 4 H -0.000496 -0.003626 0.003419 0.000028 -0.000496 5 H 0.000028 -0.003626 -0.000496 0.000028 0.003419 6 C -0.003626 -0.051610 0.004622 -0.003626 -0.003626 7 H 0.000028 -0.003626 0.000028 -0.000496 0.003419 8 H -0.000496 -0.003626 0.000028 0.003419 -0.000496 9 H 0.003419 0.004622 -0.000246 0.000028 0.000028 10 C 0.394206 -0.051610 -0.003626 -0.003626 0.004622 11 H -0.023459 -0.003626 -0.000496 0.003419 0.000028 12 H -0.023459 -0.003626 0.003419 -0.000496 0.000028 13 H 0.498116 0.004622 0.000028 0.000028 -0.000246 14 C 0.004622 4.926716 0.394206 0.394206 0.394206 15 H 0.000028 0.394206 0.498116 -0.023459 -0.023459 16 H 0.000028 0.394206 -0.023459 0.498116 -0.023459 17 H -0.000246 0.394206 -0.023459 -0.023459 0.498116 Mulliken charges: 1 1 N -0.377397 2 C -0.199891 3 H 0.181413 4 H 0.181413 5 H 0.181413 6 C -0.199891 7 H 0.181413 8 H 0.181413 9 H 0.181413 10 C -0.199891 11 H 0.181413 12 H 0.181413 13 H 0.181413 14 C -0.199891 15 H 0.181413 16 H 0.181413 17 H 0.181413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377397 2 C 0.344349 6 C 0.344349 10 C 0.344349 14 C 0.344349 Electronic spatial extent (au): = 429.7053 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= -25.9620 YY= -25.9620 ZZ= -25.9620 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= 1.0497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.0396 YYYY= -173.0396 ZZZZ= -173.0396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.7780 XXZZ= -51.7780 YYZZ= -51.7780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181375747452D+02 E-N=-9.219254467864D+02 KE= 2.126139343955D+02 Symmetry A KE= 8.630348662988D+01 Symmetry B1 KE= 4.210348258855D+01 Symmetry B2 KE= 4.210348258855D+01 Symmetry B3 KE= 4.210348258855D+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 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.010173272 3 1 0.012039903 -0.006951241 0.004773478 4 1 0.000000000 0.013902483 0.004773478 5 1 -0.012039903 -0.006951241 0.004773478 6 6 0.000000000 -0.009591453 -0.003391091 7 1 -0.012039903 -0.006817559 0.004962534 8 1 0.000000000 0.000133683 -0.014698546 9 1 0.012039903 -0.006817559 0.004962534 10 6 0.008306442 0.004795727 -0.003391091 11 1 -0.000115773 -0.000066841 -0.014698546 12 1 -0.000115773 0.013835641 0.004962534 13 1 0.011924131 -0.007018083 0.004962534 14 6 -0.008306442 0.004795727 -0.003391091 15 1 0.000115773 0.013835641 0.004962534 16 1 0.000115773 -0.000066841 -0.014698546 17 1 -0.011924131 -0.007018083 0.004962534 ------------------------------------------------------------------- Cartesian Forces: Max 0.014698546 RMS 0.007678290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024493707 RMS 0.007803042 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.32028924D-02 EMin= 7.65817383D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03581165 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R2 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R3 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R4 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R5 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R6 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R7 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R8 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R9 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R10 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R11 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R12 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R13 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R14 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R15 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R16 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A8 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A9 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A10 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A11 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A12 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A13 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A14 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A15 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A16 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A17 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A18 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A19 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A20 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A21 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A22 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A23 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A24 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A25 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A26 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A27 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A28 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A29 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A30 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024494 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084165 0.001800 NO RMS Displacement 0.035804 0.001200 NO Predicted change in Energy=-6.832045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.504974 3 1 0 0.890369 -0.514055 1.867563 4 1 0 0.000000 1.028110 1.867563 5 1 0 -0.890369 -0.514055 1.867563 6 6 0 0.000000 -1.418903 -0.501658 7 1 0 -0.890369 -1.932107 -0.137865 8 1 0 0.000000 -1.418052 -1.591832 9 1 0 0.890369 -1.932107 -0.137865 10 6 0 1.228806 0.709451 -0.501658 11 1 0 1.228069 0.709026 -1.591832 12 1 0 1.228069 1.737136 -0.137865 13 1 0 2.118438 0.194971 -0.137865 14 6 0 -1.228806 0.709451 -0.501658 15 1 0 -1.228069 1.737136 -0.137865 16 1 0 -1.228069 0.709026 -1.591832 17 1 0 -2.118438 0.194971 -0.137865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504974 0.000000 3 H 2.131854 1.090175 0.000000 4 H 2.131854 1.090175 1.780738 0.000000 5 H 2.131854 1.090175 1.780738 1.780738 0.000000 6 C 1.504974 2.457612 2.687883 3.406036 2.687883 7 H 2.131854 2.687883 3.033751 3.684750 2.456138 8 H 2.131854 3.406036 3.684750 4.236876 3.684750 9 H 2.131854 2.687883 2.456138 3.684750 3.033751 10 C 1.504974 2.457612 2.687883 2.687883 3.406036 11 H 2.131854 3.406036 3.684750 3.684750 4.236876 12 H 2.131854 2.687883 3.033751 2.456138 3.684750 13 H 2.131854 2.687883 2.456138 3.033751 3.684750 14 C 1.504974 2.457612 3.406036 2.687883 2.687883 15 H 2.131854 2.687883 3.684750 2.456138 3.033751 16 H 2.131854 3.406036 4.236876 3.684750 3.684750 17 H 2.131854 2.687883 3.684750 3.033751 2.456138 6 7 8 9 10 6 C 0.000000 7 H 1.090175 0.000000 8 H 1.090175 1.780738 0.000000 9 H 1.090175 1.780738 1.780738 0.000000 10 C 2.457612 3.406036 2.687883 2.687883 0.000000 11 H 2.687883 3.684750 2.456138 3.033751 1.090175 12 H 3.406036 4.236876 3.684750 3.684750 1.090175 13 H 2.687883 3.684750 3.033751 2.456138 1.090175 14 C 2.457612 2.687883 2.687883 3.406036 2.457612 15 H 3.406036 3.684750 3.684750 4.236876 2.687883 16 H 2.687883 3.033751 2.456138 3.684750 2.687883 17 H 2.687883 2.456138 3.033751 3.684750 3.406036 11 12 13 14 15 11 H 0.000000 12 H 1.780738 0.000000 13 H 1.780738 1.780738 0.000000 14 C 2.687883 2.687883 3.406036 0.000000 15 H 3.033751 2.456138 3.684750 1.090175 0.000000 16 H 2.456138 3.033751 3.684750 1.090175 1.780738 17 H 3.684750 3.684750 4.236876 1.090175 1.780738 16 17 16 H 0.000000 17 H 1.780738 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.868897 0.868897 0.868897 3 1 0 1.497962 0.238790 1.497962 4 1 0 1.497962 1.497962 0.238790 5 1 0 0.238790 1.497962 1.497962 6 6 0 -0.868897 -0.868897 0.868897 7 1 0 -1.497962 -0.238790 1.497962 8 1 0 -1.497962 -1.497962 0.238790 9 1 0 -0.238790 -1.497962 1.497962 10 6 0 0.868897 -0.868897 -0.868897 11 1 0 0.238790 -1.497962 -1.497962 12 1 0 1.497962 -0.238790 -1.497962 13 1 0 1.497962 -1.497962 -0.238790 14 6 0 -0.868897 0.868897 -0.868897 15 1 0 -0.238790 1.497962 -1.497962 16 1 0 -1.497962 0.238790 -1.497962 17 1 0 -1.497962 1.497962 -0.238790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6313558 4.6313558 4.6313558 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 213.3584442655 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: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)4]+_opt_dgp12.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) (T2) (T2) (T2) (T1) (T1) (T1) 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=52778489. 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) = -214.181112001 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -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 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.004803579 3 1 0.000495223 -0.000285917 -0.001172753 4 1 0.000000000 0.000571834 -0.001172753 5 1 -0.000495223 -0.000285917 -0.001172753 6 6 0.000000000 -0.004528858 -0.001601193 7 1 -0.000495223 0.001010376 0.000660483 8 1 0.000000000 0.001296294 -0.000148213 9 1 0.000495223 0.001010376 0.000660483 10 6 0.003922106 0.002264429 -0.001601193 11 1 -0.001122623 -0.000648147 -0.000148213 12 1 -0.001122623 -0.000076313 0.000660483 13 1 -0.000627400 -0.000934064 0.000660483 14 6 -0.003922106 0.002264429 -0.001601193 15 1 0.001122623 -0.000076313 0.000660483 16 1 0.001122623 -0.000648147 -0.000148213 17 1 0.000627400 -0.000934064 0.000660483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004803579 RMS 0.001486710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337362 RMS 0.000778752 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= -6.66D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6070D-01 Trust test= 9.74D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06073 0.06073 0.06073 Eigenvalues --- 0.06073 0.06073 0.06073 0.06073 0.06073 Eigenvalues --- 0.14614 0.14614 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35338 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38481 RFO step: Lambda=-2.92304061D-04 EMin= 7.65817383D-03 Quartic linear search produced a step of 0.03677. Iteration 1 RMS(Cart)= 0.00519769 RMS(Int)= 0.00004433 Iteration 2 RMS(Cart)= 0.00004679 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R2 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R3 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R4 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R5 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R6 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R7 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R8 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R9 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R10 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R11 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R12 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R13 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R14 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R15 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R16 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A8 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A9 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A10 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A11 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A12 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A13 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A14 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A15 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A16 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A17 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A18 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A19 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A20 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A21 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A22 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A23 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A24 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A25 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A26 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A27 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A28 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A29 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A30 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.012977 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy=-1.527956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507768 3 1 0 0.893638 -0.515942 1.861614 4 1 0 0.000000 1.031885 1.861614 5 1 0 -0.893638 -0.515942 1.861614 6 6 0 0.000000 -1.421538 -0.502589 7 1 0 -0.893638 -1.927127 -0.134103 8 1 0 0.000000 -1.411185 -1.593408 9 1 0 0.893638 -1.927127 -0.134103 10 6 0 1.231088 0.710769 -0.502589 11 1 0 1.222122 0.705592 -1.593408 12 1 0 1.222122 1.737477 -0.134103 13 1 0 2.115760 0.189650 -0.134103 14 6 0 -1.231088 0.710769 -0.502589 15 1 0 -1.222122 1.737477 -0.134103 16 1 0 -1.222122 0.705592 -1.593408 17 1 0 -2.115760 0.189650 -0.134103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507768 0.000000 3 H 2.128472 1.090868 0.000000 4 H 2.128472 1.090868 1.787277 0.000000 5 H 2.128472 1.090868 1.787277 1.787277 0.000000 6 C 1.507768 2.462175 2.684800 3.407160 2.684800 7 H 2.128472 2.684800 3.027984 3.679297 2.444244 8 H 2.128472 3.407160 3.679297 4.231521 3.679297 9 H 2.128472 2.684800 2.444244 3.679297 3.027984 10 C 1.507768 2.462175 2.684800 2.684800 3.407160 11 H 2.128472 3.407160 3.679297 3.679297 4.231521 12 H 2.128472 2.684800 3.027984 2.444244 3.679297 13 H 2.128472 2.684800 2.444244 3.027984 3.679297 14 C 1.507768 2.462175 3.407160 2.684800 2.684800 15 H 2.128472 2.684800 3.679297 2.444244 3.027984 16 H 2.128472 3.407160 4.231521 3.679297 3.679297 17 H 2.128472 2.684800 3.679297 3.027984 2.444244 6 7 8 9 10 6 C 0.000000 7 H 1.090868 0.000000 8 H 1.090868 1.787277 0.000000 9 H 1.090868 1.787277 1.787277 0.000000 10 C 2.462175 3.407160 2.684800 2.684800 0.000000 11 H 2.684800 3.679297 2.444244 3.027984 1.090868 12 H 3.407160 4.231521 3.679297 3.679297 1.090868 13 H 2.684800 3.679297 3.027984 2.444244 1.090868 14 C 2.462175 2.684800 2.684800 3.407160 2.462175 15 H 3.407160 3.679297 3.679297 4.231521 2.684800 16 H 2.684800 3.027984 2.444244 3.679297 2.684800 17 H 2.684800 2.444244 3.027984 3.679297 3.407160 11 12 13 14 15 11 H 0.000000 12 H 1.787277 0.000000 13 H 1.787277 1.787277 0.000000 14 C 2.684800 2.684800 3.407160 0.000000 15 H 3.027984 2.444244 3.679297 1.090868 0.000000 16 H 2.444244 3.027984 3.679297 1.090868 1.787277 17 H 3.679297 3.679297 4.231521 1.090868 1.787277 16 17 16 H 0.000000 17 H 1.787277 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.870510 0.870510 0.870510 3 1 0 1.496069 0.232273 1.496069 4 1 0 1.496069 1.496069 0.232273 5 1 0 0.232273 1.496069 1.496069 6 6 0 -0.870510 -0.870510 0.870510 7 1 0 -1.496069 -0.232273 1.496069 8 1 0 -1.496069 -1.496069 0.232273 9 1 0 -0.232273 -1.496069 1.496069 10 6 0 0.870510 -0.870510 -0.870510 11 1 0 0.232273 -1.496069 -1.496069 12 1 0 1.496069 -0.232273 -1.496069 13 1 0 1.496069 -1.496069 -0.232273 14 6 0 -0.870510 0.870510 -0.870510 15 1 0 -0.232273 1.496069 -1.496069 16 1 0 -1.496069 0.232273 -1.496069 17 1 0 -1.496069 1.496069 -0.232273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248603 4.6248603 4.6248603 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 213.2121061886 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= 5.44D-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: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)4]+_opt_dgp12.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) (T2) (T2) (T2) (T1) (T1) (T1) 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-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) = -214.181274894 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.001392631 3 1 -0.000365034 0.000210752 -0.000176844 4 1 0.000000000 -0.000421505 -0.000176844 5 1 0.000365034 0.000210752 -0.000176844 6 6 0.000000000 -0.001312985 -0.000464210 7 1 0.000365034 0.000236980 -0.000139751 8 1 0.000000000 0.000026228 0.000456346 9 1 -0.000365034 0.000236980 -0.000139751 10 6 0.001137078 0.000656492 -0.000464210 11 1 -0.000022714 -0.000013114 0.000456346 12 1 -0.000022714 -0.000434619 -0.000139751 13 1 -0.000387748 0.000197638 -0.000139751 14 6 -0.001137078 0.000656492 -0.000464210 15 1 0.000022714 -0.000434619 -0.000139751 16 1 0.000022714 -0.000013114 0.000456346 17 1 0.000387748 0.000197638 -0.000139751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392631 RMS 0.000448635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862100 RMS 0.000258826 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= -1.63D-04 DEPred=-1.53D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3190D-01 Trust test= 1.07D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06162 0.06162 0.06162 Eigenvalues --- 0.06162 0.06162 0.06162 0.06162 0.06162 Eigenvalues --- 0.14437 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.34061 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.53700850D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06096 -0.06096 Iteration 1 RMS(Cart)= 0.00086629 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R2 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R3 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R4 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R5 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R6 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R7 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R8 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R9 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R10 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R11 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R12 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R13 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R14 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R15 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R16 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A8 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A9 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A10 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A11 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A12 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A13 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A14 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A15 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A16 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A17 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A18 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A19 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A20 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A21 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A22 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A23 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A24 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A25 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A26 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A27 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A28 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A29 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A30 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.002999 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-8.533255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509355 3 1 0 0.893352 -0.515777 1.862312 4 1 0 0.000000 1.031554 1.862312 5 1 0 -0.893352 -0.515777 1.862312 6 6 0 0.000000 -1.423034 -0.503118 7 1 0 -0.893352 -1.927730 -0.134492 8 1 0 0.000000 -1.411954 -1.593329 9 1 0 0.893352 -1.927730 -0.134492 10 6 0 1.232383 0.711517 -0.503118 11 1 0 1.222788 0.705977 -1.593329 12 1 0 1.222788 1.737530 -0.134492 13 1 0 2.116139 0.190200 -0.134492 14 6 0 -1.232383 0.711517 -0.503118 15 1 0 -1.222788 1.737530 -0.134492 16 1 0 -1.222788 0.705977 -1.593329 17 1 0 -2.116139 0.190200 -0.134492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509355 0.000000 3 H 2.128922 1.090267 0.000000 4 H 2.128922 1.090267 1.786703 0.000000 5 H 2.128922 1.090267 1.786703 1.786703 0.000000 6 C 1.509355 2.464767 2.686346 3.408850 2.686346 7 H 2.128922 2.686346 3.028720 3.680036 2.445575 8 H 2.128922 3.408850 3.680036 4.232279 3.680036 9 H 2.128922 2.686346 2.445575 3.680036 3.028720 10 C 1.509355 2.464767 2.686346 2.686346 3.408850 11 H 2.128922 3.408850 3.680036 3.680036 4.232279 12 H 2.128922 2.686346 3.028720 2.445575 3.680036 13 H 2.128922 2.686346 2.445575 3.028720 3.680036 14 C 1.509355 2.464767 3.408850 2.686346 2.686346 15 H 2.128922 2.686346 3.680036 2.445575 3.028720 16 H 2.128922 3.408850 4.232279 3.680036 3.680036 17 H 2.128922 2.686346 3.680036 3.028720 2.445575 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786703 0.000000 9 H 1.090267 1.786703 1.786703 0.000000 10 C 2.464767 3.408850 2.686346 2.686346 0.000000 11 H 2.686346 3.680036 2.445575 3.028720 1.090267 12 H 3.408850 4.232279 3.680036 3.680036 1.090267 13 H 2.686346 3.680036 3.028720 2.445575 1.090267 14 C 2.464767 2.686346 2.686346 3.408850 2.464767 15 H 3.408850 3.680036 3.680036 4.232279 2.686346 16 H 2.686346 3.028720 2.445575 3.680036 2.686346 17 H 2.686346 2.445575 3.028720 3.680036 3.408850 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 H 1.786703 1.786703 0.000000 14 C 2.686346 2.686346 3.408850 0.000000 15 H 3.028720 2.445575 3.680036 1.090267 0.000000 16 H 2.445575 3.028720 3.680036 1.090267 1.786703 17 H 3.680036 3.680036 4.232279 1.090267 1.786703 16 17 16 H 0.000000 17 H 1.786703 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871427 0.871427 0.871427 3 1 0 1.496336 0.232946 1.496336 4 1 0 1.496336 1.496336 0.232946 5 1 0 0.232946 1.496336 1.496336 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 0.871427 -0.871427 -0.871427 11 1 0 0.232946 -1.496336 -1.496336 12 1 0 1.496336 -0.232946 -1.496336 13 1 0 1.496336 -1.496336 -0.232946 14 6 0 -0.871427 0.871427 -0.871427 15 1 0 -0.232946 1.496336 -1.496336 16 1 0 -1.496336 0.232946 -1.496336 17 1 0 -1.496336 1.496336 -0.232946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177335 4.6177335 4.6177335 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 213.0926724248 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: "\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[N(CH3)4]+_opt_dgp12.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-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) = -214.181284119 A.U. after 6 cycles NFock= 6 Conv=0.41D-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 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000108240 3 1 -0.000055255 0.000031901 -0.000024070 4 1 0.000000000 -0.000063803 -0.000024070 5 1 0.000055255 0.000031901 -0.000024070 6 6 0.000000000 -0.000102049 -0.000036080 7 1 0.000055255 0.000033327 -0.000022054 8 1 0.000000000 0.000001425 0.000068177 9 1 -0.000055255 0.000033327 -0.000022054 10 6 0.000088377 0.000051025 -0.000036080 11 1 -0.000001234 -0.000000713 0.000068177 12 1 -0.000001234 -0.000064516 -0.000022054 13 1 -0.000056489 0.000031189 -0.000022054 14 6 -0.000088377 0.000051025 -0.000036080 15 1 0.000001234 -0.000064516 -0.000022054 16 1 0.000001234 -0.000000713 0.000068177 17 1 0.000056489 0.000031189 -0.000022054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108240 RMS 0.000044867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068159 RMS 0.000027287 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.22D-06 DEPred=-8.53D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 8.4853D-01 2.3637D-02 Trust test= 1.08D+00 RLast= 7.88D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06169 0.06169 0.06169 Eigenvalues --- 0.06169 0.06169 0.06169 0.06169 0.06169 Eigenvalues --- 0.14486 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.33786 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.03573938D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09510 -0.10040 0.00530 Iteration 1 RMS(Cart)= 0.00006659 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R2 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R3 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R4 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R5 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R6 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R7 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R8 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R9 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R10 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R11 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R12 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R13 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R14 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R15 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R16 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A8 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A9 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A10 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A11 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A12 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A13 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A14 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A15 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A16 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A17 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A18 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A19 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A20 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A21 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A22 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A23 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A24 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A25 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A26 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A27 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A28 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A29 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A30 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.888404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8889 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8889 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8889 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0472 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0472 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0472 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8889 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8889 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8889 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0472 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0472 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0472 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8889 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8889 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8889 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0472 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0472 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0472 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8889 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8889 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8889 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0472 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0472 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0472 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 180.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 180.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 180.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509355 3 1 0 0.893352 -0.515777 1.862312 4 1 0 0.000000 1.031554 1.862312 5 1 0 -0.893352 -0.515777 1.862312 6 6 0 0.000000 -1.423034 -0.503118 7 1 0 -0.893352 -1.927730 -0.134492 8 1 0 0.000000 -1.411954 -1.593329 9 1 0 0.893352 -1.927730 -0.134492 10 6 0 1.232383 0.711517 -0.503118 11 1 0 1.222788 0.705977 -1.593329 12 1 0 1.222788 1.737530 -0.134492 13 1 0 2.116139 0.190200 -0.134492 14 6 0 -1.232383 0.711517 -0.503118 15 1 0 -1.222788 1.737530 -0.134492 16 1 0 -1.222788 0.705977 -1.593329 17 1 0 -2.116139 0.190200 -0.134492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509355 0.000000 3 H 2.128922 1.090267 0.000000 4 H 2.128922 1.090267 1.786703 0.000000 5 H 2.128922 1.090267 1.786703 1.786703 0.000000 6 C 1.509355 2.464767 2.686346 3.408850 2.686346 7 H 2.128922 2.686346 3.028720 3.680036 2.445575 8 H 2.128922 3.408850 3.680036 4.232279 3.680036 9 H 2.128922 2.686346 2.445575 3.680036 3.028720 10 C 1.509355 2.464767 2.686346 2.686346 3.408850 11 H 2.128922 3.408850 3.680036 3.680036 4.232279 12 H 2.128922 2.686346 3.028720 2.445575 3.680036 13 H 2.128922 2.686346 2.445575 3.028720 3.680036 14 C 1.509355 2.464767 3.408850 2.686346 2.686346 15 H 2.128922 2.686346 3.680036 2.445575 3.028720 16 H 2.128922 3.408850 4.232279 3.680036 3.680036 17 H 2.128922 2.686346 3.680036 3.028720 2.445575 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 H 1.090267 1.786703 0.000000 9 H 1.090267 1.786703 1.786703 0.000000 10 C 2.464767 3.408850 2.686346 2.686346 0.000000 11 H 2.686346 3.680036 2.445575 3.028720 1.090267 12 H 3.408850 4.232279 3.680036 3.680036 1.090267 13 H 2.686346 3.680036 3.028720 2.445575 1.090267 14 C 2.464767 2.686346 2.686346 3.408850 2.464767 15 H 3.408850 3.680036 3.680036 4.232279 2.686346 16 H 2.686346 3.028720 2.445575 3.680036 2.686346 17 H 2.686346 2.445575 3.028720 3.680036 3.408850 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 H 1.786703 1.786703 0.000000 14 C 2.686346 2.686346 3.408850 0.000000 15 H 3.028720 2.445575 3.680036 1.090267 0.000000 16 H 2.445575 3.028720 3.680036 1.090267 1.786703 17 H 3.680036 3.680036 4.232279 1.090267 1.786703 16 17 16 H 0.000000 17 H 1.786703 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871427 0.871427 0.871427 3 1 0 1.496336 0.232946 1.496336 4 1 0 1.496336 1.496336 0.232946 5 1 0 0.232946 1.496336 1.496336 6 6 0 -0.871427 -0.871427 0.871427 7 1 0 -1.496336 -0.232946 1.496336 8 1 0 -1.496336 -1.496336 0.232946 9 1 0 -0.232946 -1.496336 1.496336 10 6 0 0.871427 -0.871427 -0.871427 11 1 0 0.232946 -1.496336 -1.496336 12 1 0 1.496336 -0.232946 -1.496336 13 1 0 1.496336 -1.496336 -0.232946 14 6 0 -0.871427 0.871427 -0.871427 15 1 0 -0.232946 1.496336 -1.496336 16 1 0 -1.496336 0.232946 -1.496336 17 1 0 -1.496336 1.496336 -0.232946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177335 4.6177335 4.6177335 ********************************************************************** 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 -- -14.64880 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80743 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06665 -0.06665 -0.06665 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29683 0.37134 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54823 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67960 Alpha virt. eigenvalues -- 0.72999 0.73113 0.73113 0.73113 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03588 Alpha virt. eigenvalues -- 1.03588 1.27499 1.27499 1.27499 1.30290 Alpha virt. eigenvalues -- 1.30290 1.30290 1.58820 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63903 1.63903 1.69280 1.69280 Alpha virt. eigenvalues -- 1.69280 1.82218 1.82218 1.82218 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90601 1.91305 Alpha virt. eigenvalues -- 1.91305 1.91305 1.92354 1.92354 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21815 2.21815 2.21815 Alpha virt. eigenvalues -- 2.40714 2.40714 2.44135 2.44135 2.44135 Alpha virt. eigenvalues -- 2.47225 2.47827 2.47827 2.47827 2.66388 Alpha virt. eigenvalues -- 2.66388 2.66388 2.71253 2.71253 2.75262 Alpha virt. eigenvalues -- 2.75262 2.75262 2.95956 3.03736 3.03736 Alpha virt. eigenvalues -- 3.03736 3.20504 3.20504 3.20504 3.23309 Alpha virt. eigenvalues -- 3.23309 3.23309 3.32435 3.32435 3.96334 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780470 0.240673 -0.028843 -0.028843 -0.028843 0.240673 2 C 0.240673 4.928779 0.390107 0.390107 0.390107 -0.045934 3 H -0.028843 0.390107 0.499912 -0.023032 -0.023032 -0.002992 4 H -0.028843 0.390107 -0.023032 0.499912 -0.023032 0.003863 5 H -0.028843 0.390107 -0.023032 -0.023032 0.499912 -0.002992 6 C 0.240673 -0.045934 -0.002992 0.003863 -0.002992 4.928779 7 H -0.028843 -0.002992 -0.000389 0.000010 0.003157 0.390107 8 H -0.028843 0.003863 0.000010 -0.000192 0.000010 0.390107 9 H -0.028843 -0.002992 0.003157 0.000010 -0.000389 0.390107 10 C 0.240673 -0.045934 -0.002992 -0.002992 0.003863 -0.045934 11 H -0.028843 0.003863 0.000010 0.000010 -0.000192 -0.002992 12 H -0.028843 -0.002992 -0.000389 0.003157 0.000010 0.003863 13 H -0.028843 -0.002992 0.003157 -0.000389 0.000010 -0.002992 14 C 0.240673 -0.045934 0.003863 -0.002992 -0.002992 -0.045934 15 H -0.028843 -0.002992 0.000010 0.003157 -0.000389 0.003863 16 H -0.028843 0.003863 -0.000192 0.000010 0.000010 -0.002992 17 H -0.028843 -0.002992 0.000010 -0.000389 0.003157 -0.002992 7 8 9 10 11 12 1 N -0.028843 -0.028843 -0.028843 0.240673 -0.028843 -0.028843 2 C -0.002992 0.003863 -0.002992 -0.045934 0.003863 -0.002992 3 H -0.000389 0.000010 0.003157 -0.002992 0.000010 -0.000389 4 H 0.000010 -0.000192 0.000010 -0.002992 0.000010 0.003157 5 H 0.003157 0.000010 -0.000389 0.003863 -0.000192 0.000010 6 C 0.390107 0.390107 0.390107 -0.045934 -0.002992 0.003863 7 H 0.499912 -0.023032 -0.023032 0.003863 0.000010 -0.000192 8 H -0.023032 0.499912 -0.023032 -0.002992 0.003157 0.000010 9 H -0.023032 -0.023032 0.499912 -0.002992 -0.000389 0.000010 10 C 0.003863 -0.002992 -0.002992 4.928779 0.390107 0.390107 11 H 0.000010 0.003157 -0.000389 0.390107 0.499912 -0.023032 12 H -0.000192 0.000010 0.000010 0.390107 -0.023032 0.499912 13 H 0.000010 -0.000389 0.003157 0.390107 -0.023032 -0.023032 14 C -0.002992 -0.002992 0.003863 -0.045934 -0.002992 -0.002992 15 H 0.000010 0.000010 -0.000192 -0.002992 -0.000389 0.003157 16 H -0.000389 0.003157 0.000010 -0.002992 0.003157 -0.000389 17 H 0.003157 -0.000389 0.000010 0.003863 0.000010 0.000010 13 14 15 16 17 1 N -0.028843 0.240673 -0.028843 -0.028843 -0.028843 2 C -0.002992 -0.045934 -0.002992 0.003863 -0.002992 3 H 0.003157 0.003863 0.000010 -0.000192 0.000010 4 H -0.000389 -0.002992 0.003157 0.000010 -0.000389 5 H 0.000010 -0.002992 -0.000389 0.000010 0.003157 6 C -0.002992 -0.045934 0.003863 -0.002992 -0.002992 7 H 0.000010 -0.002992 0.000010 -0.000389 0.003157 8 H -0.000389 -0.002992 0.000010 0.003157 -0.000389 9 H 0.003157 0.003863 -0.000192 0.000010 0.000010 10 C 0.390107 -0.045934 -0.002992 -0.002992 0.003863 11 H -0.023032 -0.002992 -0.000389 0.003157 0.000010 12 H -0.023032 -0.002992 0.003157 -0.000389 0.000010 13 H 0.499912 0.003863 0.000010 0.000010 -0.000192 14 C 0.003863 4.928779 0.390107 0.390107 0.390107 15 H 0.000010 0.390107 0.499912 -0.023032 -0.023032 16 H 0.000010 0.390107 -0.023032 0.499912 -0.023032 17 H -0.000192 0.390107 -0.023032 -0.023032 0.499912 Mulliken charges: 1 1 N -0.397041 2 C -0.195609 3 H 0.181623 4 H 0.181623 5 H 0.181623 6 C -0.195609 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 C -0.195609 11 H 0.181623 12 H 0.181623 13 H 0.181623 14 C -0.195609 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397041 2 C 0.349260 6 C 0.349260 10 C 0.349260 14 C 0.349260 Electronic spatial extent (au): = 447.1041 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= -25.8389 YY= -25.8389 ZZ= -25.8389 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= 0.9829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0922 YYYY= -181.0922 ZZZZ= -181.0922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9832 XXZZ= -53.9832 YYZZ= -53.9832 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130926724248D+02 E-N=-9.116449845531D+02 KE= 2.120109063125D+02 Symmetry A KE= 8.621727110912D+01 Symmetry B1 KE= 4.193121173448D+01 Symmetry B2 KE= 4.193121173448D+01 Symmetry B3 KE= 4.193121173448D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|DGP1 2|20-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||[N(CH3)4]+ optimisation||1,1|N,0.,0.,-0.0000000021|C,0.00 00000007,-0.000000001,1.5093550652|H,0.8933516893,-0.5157768385,1.8623 121457|H,0.0000000003,1.0315536741,1.8623121472|H,-0.8933516872,-0.515 7768394,1.8623121465|C,0.0000000005,-1.4230336041,-0.5031183588|H,-0.8 933516873,-1.9277303448,-0.1344916532|H,0.,-1.4119535057,-1.5933288512 |H,0.8933516891,-1.9277303439,-0.134491654|C,1.2323832513,0.7115168032 ,-0.5031183579|H,1.2227876048,0.7059767551,-1.5933288503|H,1.222787604 9,1.7375304294,-0.1344916516|H,2.1161392939,0.1901999168,-0.1344916531 |C,-1.2323832524,0.711516802,-0.5031183568|H,-1.2227876067,1.737530428 2,-0.1344916506|H,-1.2227876069,0.7059767539,-1.5933288493|H,-2.116139 2942,0.1901999148,-0.1344916512||Version=EM64W-G09RevD.01|State=1-A1|H F=-214.1812841|RMSD=4.074e-009|RMSF=4.487e-005|Dipole=0.,0.,0.|Quadrup ole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:07:01 2014.