Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11852. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NCH3 4+_OPT-3.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(CH4)3+ optimisation 4 ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50941 H -0.89326 -0.51572 1.86237 H 0.89326 -0.51572 1.86237 H 0. 1.03144 1.86237 C 0. -1.42309 -0.50314 H -0.89326 -1.92777 -0.13456 H 0. -1.41205 -1.59324 H 0.89326 -1.92777 -0.13456 C -1.23243 0.71154 -0.50314 H -1.22287 1.73747 -0.13456 H -1.22287 0.70602 -1.59324 H -2.11612 0.1903 -0.13456 C 1.23243 0.71154 -0.50314 H 2.11612 0.1903 -0.13456 H 1.22287 0.70602 -1.59324 H 1.22287 1.73747 -0.13456 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0452 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0452 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.891 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0452 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.891 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.891 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0452 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0452 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.891 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0452 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.891 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.891 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0452 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0452 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.891 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0452 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.891 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.891 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0452 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0452 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.891 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0452 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.891 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.891 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 180.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 180.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 180.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509410 2 1 0 -0.893256 -0.515722 1.862371 3 1 0 0.893256 -0.515722 1.862371 4 1 0 0.000000 1.031443 1.862371 5 6 0 0.000000 -1.423085 -0.503137 6 1 0 -0.893256 -1.927767 -0.134563 7 1 0 0.000000 -1.412046 -1.593244 8 1 0 0.893256 -1.927767 -0.134563 9 6 0 -1.232428 0.711543 -0.503137 10 1 0 -1.222868 1.737466 -0.134563 11 1 0 -1.222868 0.706023 -1.593244 12 1 0 -2.116123 0.190301 -0.134563 13 6 0 1.232428 0.711543 -0.503137 14 1 0 2.116123 0.190301 -0.134563 15 1 0 1.222868 0.706023 -1.593244 16 1 0 1.222868 1.737466 -0.134563 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786512 0.000000 4 H 1.090163 1.786512 1.786512 0.000000 5 C 2.464856 2.686418 2.686418 3.408861 0.000000 6 H 2.686418 2.445735 3.028736 3.680024 1.090163 7 H 3.408861 3.680024 3.680024 4.232247 1.090163 8 H 2.686418 3.028736 2.445735 3.680024 1.090163 9 C 2.464856 2.686418 3.408861 2.686418 2.464856 10 H 2.686418 3.028736 3.680024 2.445735 3.408861 11 H 3.408861 3.680024 4.232247 3.680024 2.686418 12 H 2.686418 2.445735 3.680024 3.028736 2.686418 13 C 2.464856 3.408861 2.686418 2.686418 2.464856 14 H 2.686418 3.680024 2.445735 3.028736 2.686418 15 H 3.408861 4.232247 3.680024 3.680024 2.686418 16 H 2.686418 3.680024 3.028736 2.445735 3.408861 17 N 1.509410 2.128920 2.128920 2.128920 1.509410 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786512 1.786512 0.000000 9 C 2.686418 2.686418 3.408861 0.000000 10 H 3.680024 3.680024 4.232247 1.090163 0.000000 11 H 3.028736 2.445735 3.680024 1.090163 1.786512 12 H 2.445735 3.028736 3.680024 1.090163 1.786512 13 C 3.408861 2.686418 2.686418 2.464856 2.686418 14 H 3.680024 3.028736 2.445735 3.408861 3.680024 15 H 3.680024 2.445735 3.028736 2.686418 3.028736 16 H 4.232247 3.680024 3.680024 2.686418 2.445735 17 N 2.128920 2.128920 2.128920 1.509410 2.128920 11 12 13 14 15 11 H 0.000000 12 H 1.786512 0.000000 13 C 2.686418 3.408861 0.000000 14 H 3.680024 4.232247 1.090163 0.000000 15 H 2.445735 3.680024 1.090163 1.786512 0.000000 16 H 3.028736 3.680024 1.090163 1.786512 1.786512 17 N 2.128920 2.128920 1.509410 2.128920 2.128920 16 17 16 H 0.000000 17 N 2.128920 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 0.871458 0.871458 0.871458 2 1 0 0.233071 1.496325 1.496325 3 1 0 1.496325 0.233071 1.496325 4 1 0 1.496325 1.496325 0.233071 5 6 0 -0.871458 -0.871458 0.871458 6 1 0 -1.496325 -0.233071 1.496325 7 1 0 -1.496325 -1.496325 0.233071 8 1 0 -0.233071 -1.496325 1.496325 9 6 0 -0.871458 0.871458 -0.871458 10 1 0 -0.233071 1.496325 -1.496325 11 1 0 -1.496325 0.233071 -1.496325 12 1 0 -1.496325 1.496325 -0.233071 13 6 0 0.871458 -0.871458 -0.871458 14 1 0 1.496325 -1.496325 -0.233071 15 1 0 0.233071 -1.496325 -1.496325 16 1 0 1.496325 -0.233071 -1.496325 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175130 4.6175130 4.6175130 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 213.0916012610 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=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284198 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19647 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73118 0.73118 0.73118 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27496 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69276 1.82227 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86858 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47241 2.47843 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32454 3.32454 3.96326 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928682 0.390122 0.390122 0.390122 -0.045923 -0.002990 2 H 0.390122 0.499896 -0.023037 -0.023037 -0.002990 0.003156 3 H 0.390122 -0.023037 0.499896 -0.023037 -0.002990 -0.000389 4 H 0.390122 -0.023037 -0.023037 0.499896 0.003862 0.000010 5 C -0.045923 -0.002990 -0.002990 0.003862 4.928682 0.390122 6 H -0.002990 0.003156 -0.000389 0.000010 0.390122 0.499896 7 H 0.003862 0.000010 0.000010 -0.000192 0.390122 -0.023037 8 H -0.002990 -0.000389 0.003156 0.000010 0.390122 -0.023037 9 C -0.045923 -0.002990 0.003862 -0.002990 -0.045923 -0.002990 10 H -0.002990 -0.000389 0.000010 0.003156 0.003862 0.000010 11 H 0.003862 0.000010 -0.000192 0.000010 -0.002990 -0.000389 12 H -0.002990 0.003156 0.000010 -0.000389 -0.002990 0.003156 13 C -0.045923 0.003862 -0.002990 -0.002990 -0.045923 0.003862 14 H -0.002990 0.000010 0.003156 -0.000389 -0.002990 0.000010 15 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 0.000010 16 H -0.002990 0.000010 -0.000389 0.003156 0.003862 -0.000192 17 N 0.240685 -0.028839 -0.028839 -0.028839 0.240685 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045923 -0.002990 0.003862 -0.002990 2 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 3 H 0.000010 0.003156 0.003862 0.000010 -0.000192 0.000010 4 H -0.000192 0.000010 -0.002990 0.003156 0.000010 -0.000389 5 C 0.390122 0.390122 -0.045923 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023037 -0.002990 0.000010 -0.000389 0.003156 7 H 0.499896 -0.023037 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023037 0.499896 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928682 0.390122 0.390122 0.390122 10 H 0.000010 -0.000192 0.390122 0.499896 -0.023037 -0.023037 11 H 0.003156 0.000010 0.390122 -0.023037 0.499896 -0.023037 12 H -0.000389 0.000010 0.390122 -0.023037 -0.023037 0.499896 13 C -0.002990 -0.002990 -0.045923 -0.002990 -0.002990 0.003862 14 H -0.000389 0.003156 0.003862 0.000010 0.000010 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 16 H 0.000010 0.000010 -0.002990 0.003156 -0.000389 0.000010 17 N -0.028839 -0.028839 0.240685 -0.028839 -0.028839 -0.028839 13 14 15 16 17 1 C -0.045923 -0.002990 0.003862 -0.002990 0.240685 2 H 0.003862 0.000010 -0.000192 0.000010 -0.028839 3 H -0.002990 0.003156 0.000010 -0.000389 -0.028839 4 H -0.002990 -0.000389 0.000010 0.003156 -0.028839 5 C -0.045923 -0.002990 -0.002990 0.003862 0.240685 6 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 7 H -0.002990 -0.000389 0.003156 0.000010 -0.028839 8 H -0.002990 0.003156 -0.000389 0.000010 -0.028839 9 C -0.045923 0.003862 -0.002990 -0.002990 0.240685 10 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 11 H -0.002990 0.000010 0.003156 -0.000389 -0.028839 12 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 13 C 4.928682 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499896 -0.023037 -0.023037 -0.028839 15 H 0.390122 -0.023037 0.499896 -0.023037 -0.028839 16 H 0.390122 -0.023037 -0.023037 0.499896 -0.028839 17 N 0.240685 -0.028839 -0.028839 -0.028839 6.780439 Mulliken charges: 1 1 C -0.195609 2 H 0.181629 3 H 0.181629 4 H 0.181629 5 C -0.195609 6 H 0.181629 7 H 0.181629 8 H 0.181629 9 C -0.195609 10 H 0.181629 11 H 0.181629 12 H 0.181629 13 C -0.195609 14 H 0.181629 15 H 0.181629 16 H 0.181629 17 N -0.397110 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349278 5 C 0.349278 9 C 0.349278 13 C 0.349278 17 N -0.397110 Electronic spatial extent (au): = 447.1153 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= -25.8377 YY= -25.8377 ZZ= -25.8377 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= 0.9860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0885 YYYY= -181.0885 ZZZZ= -181.0885 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9819 XXZZ= -53.9819 YYZZ= -53.9819 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130916012610D+02 E-N=-9.116437956451D+02 KE= 2.120121377676D+02 Symmetry A KE= 8.621763816112D+01 Symmetry B1 KE= 4.193149986883D+01 Symmetry B2 KE= 4.193149986883D+01 Symmetry B3 KE= 4.193149986883D+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 0.000031289 2 1 -0.000004755 -0.000002746 -0.000010397 3 1 0.000004755 -0.000002746 -0.000010397 4 1 0.000000000 0.000005491 -0.000010397 5 6 0.000000000 -0.000029500 -0.000010430 6 1 -0.000004755 0.000008887 0.000006054 7 1 0.000000000 0.000011632 -0.000001711 8 1 0.000004755 0.000008887 0.000006054 9 6 -0.000025548 0.000014750 -0.000010430 10 1 0.000010074 -0.000000325 0.000006054 11 1 0.000010074 -0.000005816 -0.000001711 12 1 0.000005319 -0.000008562 0.000006054 13 6 0.000025548 0.000014750 -0.000010430 14 1 -0.000005319 -0.000008562 0.000006054 15 1 -0.000010074 -0.000005816 -0.000001711 16 1 -0.000010074 -0.000000325 0.000006054 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031289 RMS 0.000010455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012227 RMS 0.000006580 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 --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14390 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 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda=-2.20564655D-08 EMin= 2.44496528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R2 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R3 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R4 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 R5 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R8 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 R9 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R12 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 R13 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R14 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 A1 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A2 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A3 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A4 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A5 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A6 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A7 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A8 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A9 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A10 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A11 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A12 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A13 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A14 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A15 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A16 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A17 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A18 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A19 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A20 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A21 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A22 1.92065 0.00001 0.00000 0.00007 0.00007 1.92072 A23 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A24 1.90051 -0.00001 0.00000 -0.00008 -0.00008 1.90043 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.102823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! 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) 110.0452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0452 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.891 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0452 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.891 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.891 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0452 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0452 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.891 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0452 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.891 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.891 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0452 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0452 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.891 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0452 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.891 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.891 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0452 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0452 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.891 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0452 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.891 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.891 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509410 2 1 0 -0.893256 -0.515722 1.862371 3 1 0 0.893256 -0.515722 1.862371 4 1 0 0.000000 1.031443 1.862371 5 6 0 0.000000 -1.423085 -0.503137 6 1 0 -0.893256 -1.927767 -0.134563 7 1 0 0.000000 -1.412046 -1.593244 8 1 0 0.893256 -1.927767 -0.134563 9 6 0 -1.232428 0.711543 -0.503137 10 1 0 -1.222868 1.737466 -0.134563 11 1 0 -1.222868 0.706023 -1.593244 12 1 0 -2.116123 0.190301 -0.134563 13 6 0 1.232428 0.711543 -0.503137 14 1 0 2.116123 0.190301 -0.134563 15 1 0 1.222868 0.706023 -1.593244 16 1 0 1.222868 1.737466 -0.134563 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786512 0.000000 4 H 1.090163 1.786512 1.786512 0.000000 5 C 2.464856 2.686418 2.686418 3.408861 0.000000 6 H 2.686418 2.445735 3.028736 3.680024 1.090163 7 H 3.408861 3.680024 3.680024 4.232247 1.090163 8 H 2.686418 3.028736 2.445735 3.680024 1.090163 9 C 2.464856 2.686418 3.408861 2.686418 2.464856 10 H 2.686418 3.028736 3.680024 2.445735 3.408861 11 H 3.408861 3.680024 4.232247 3.680024 2.686418 12 H 2.686418 2.445735 3.680024 3.028736 2.686418 13 C 2.464856 3.408861 2.686418 2.686418 2.464856 14 H 2.686418 3.680024 2.445735 3.028736 2.686418 15 H 3.408861 4.232247 3.680024 3.680024 2.686418 16 H 2.686418 3.680024 3.028736 2.445735 3.408861 17 N 1.509410 2.128920 2.128920 2.128920 1.509410 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786512 1.786512 0.000000 9 C 2.686418 2.686418 3.408861 0.000000 10 H 3.680024 3.680024 4.232247 1.090163 0.000000 11 H 3.028736 2.445735 3.680024 1.090163 1.786512 12 H 2.445735 3.028736 3.680024 1.090163 1.786512 13 C 3.408861 2.686418 2.686418 2.464856 2.686418 14 H 3.680024 3.028736 2.445735 3.408861 3.680024 15 H 3.680024 2.445735 3.028736 2.686418 3.028736 16 H 4.232247 3.680024 3.680024 2.686418 2.445735 17 N 2.128920 2.128920 2.128920 1.509410 2.128920 11 12 13 14 15 11 H 0.000000 12 H 1.786512 0.000000 13 C 2.686418 3.408861 0.000000 14 H 3.680024 4.232247 1.090163 0.000000 15 H 2.445735 3.680024 1.090163 1.786512 0.000000 16 H 3.028736 3.680024 1.090163 1.786512 1.786512 17 N 2.128920 2.128920 1.509410 2.128920 2.128920 16 17 16 H 0.000000 17 N 2.128920 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 0.871458 0.871458 0.871458 2 1 0 0.233071 1.496325 1.496325 3 1 0 1.496325 0.233071 1.496325 4 1 0 1.496325 1.496325 0.233071 5 6 0 -0.871458 -0.871458 0.871458 6 1 0 -1.496325 -0.233071 1.496325 7 1 0 -1.496325 -1.496325 0.233071 8 1 0 -0.233071 -1.496325 1.496325 9 6 0 -0.871458 0.871458 -0.871458 10 1 0 -0.233071 1.496325 -1.496325 11 1 0 -1.496325 0.233071 -1.496325 12 1 0 -1.496325 1.496325 -0.233071 13 6 0 0.871458 -0.871458 -0.871458 14 1 0 1.496325 -1.496325 -0.233071 15 1 0 0.233071 -1.496325 -1.496325 16 1 0 1.496325 -0.233071 -1.496325 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175130 4.6175130 4.6175130 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| OOP17|02-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||N(CH4)3+ optimisation 4||1,1|C,0.000000002,0.00000000 32,1.50940994|H,-0.8932558523,-0.515721506,1.86237093|H,0.8932558588,- 0.5157215033,1.8623709276|H,0.0000000009,1.0314430213,1.8623709255|C,0 .0000000015,-1.4230853413,-0.5031366455|H,-0.8932558528,-1.9277673219, -0.1345634045|H,0.,-1.412045815,-1.5932441107|H,0.8932558583,-1.927767 3192,-0.1345634068|C,-1.2324280581,0.7115426672,-0.5031366484|H,-1.222 867547,1.737465921,-0.1345634119|H,-1.2228675474,0.7060229005,-1.59324 41136|H,-2.1161234002,0.1903013937,-0.1345634074|C,1.2324280546,0.7115 426709,-0.5031366517|H,2.1161233993,0.1903014,-0.134563413|H,1.2228675 41,0.7060229042,-1.5932441169|H,1.2228675414,1.7374659247,-0.134563415 1|N,0.,0.,-0.0000000014||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1 812842|RMSD=7.772e-010|RMSF=1.046e-005|Dipole=0.,0.,0.|Quadrupole=0.,0 .,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:45:40 2019.