Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2968. 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 23-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_N CH34_FREQ_631G_R2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rb3lyp/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=-5,116=1/1,2,3; 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=-5,116=1/1,2,3; 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 Opt 631g R ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.88244 0.88244 0.88244 H 0.1906 1.48685 1.48685 H 1.48685 0.1906 1.48685 H 1.48685 1.48685 0.1906 C -0.88244 -0.88244 0.88244 H -1.48685 -0.1906 1.48685 H -1.48685 -1.48685 0.1906 H -0.1906 -1.48685 1.48685 C 0.88244 -0.88244 -0.88244 H 0.1906 -1.48685 -1.48685 H 1.48685 -0.1906 -1.48685 H 1.48685 -1.48685 -0.1906 C -0.88244 0.88244 -0.88244 H -0.1906 1.48685 -1.48685 H -1.48685 0.1906 -1.48685 H -1.48685 1.48685 -0.1906 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 estimate D2E/DX2 ! ! R2 R(1,3) 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.0997 estimate D2E/DX2 ! ! R4 R(1,17) 1.5284 estimate D2E/DX2 ! ! R5 R(5,6) 1.0997 estimate D2E/DX2 ! ! R6 R(5,7) 1.0997 estimate D2E/DX2 ! ! R7 R(5,8) 1.0997 estimate D2E/DX2 ! ! R8 R(5,17) 1.5284 estimate D2E/DX2 ! ! R9 R(9,10) 1.0997 estimate D2E/DX2 ! ! R10 R(9,11) 1.0997 estimate D2E/DX2 ! ! R11 R(9,12) 1.0997 estimate D2E/DX2 ! ! R12 R(9,17) 1.5284 estimate D2E/DX2 ! ! R13 R(13,14) 1.0997 estimate D2E/DX2 ! ! R14 R(13,15) 1.0997 estimate D2E/DX2 ! ! R15 R(13,16) 1.0997 estimate D2E/DX2 ! ! R16 R(13,17) 1.5284 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.9231 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.9231 estimate D2E/DX2 ! ! A3 A(2,1,17) 105.7489 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.9231 estimate D2E/DX2 ! ! A5 A(3,1,17) 105.7489 estimate D2E/DX2 ! ! A6 A(4,1,17) 105.7489 estimate D2E/DX2 ! ! A7 A(6,5,7) 112.9231 estimate D2E/DX2 ! ! A8 A(6,5,8) 112.9231 estimate D2E/DX2 ! ! A9 A(6,5,17) 105.7489 estimate D2E/DX2 ! ! A10 A(7,5,8) 112.9231 estimate D2E/DX2 ! ! A11 A(7,5,17) 105.7489 estimate D2E/DX2 ! ! A12 A(8,5,17) 105.7489 estimate D2E/DX2 ! ! A13 A(10,9,11) 112.9231 estimate D2E/DX2 ! ! A14 A(10,9,12) 112.9231 estimate D2E/DX2 ! ! A15 A(10,9,17) 105.7489 estimate D2E/DX2 ! ! A16 A(11,9,12) 112.9231 estimate D2E/DX2 ! ! A17 A(11,9,17) 105.7489 estimate D2E/DX2 ! ! A18 A(12,9,17) 105.7489 estimate D2E/DX2 ! ! A19 A(14,13,15) 112.9231 estimate D2E/DX2 ! ! A20 A(14,13,16) 112.9231 estimate D2E/DX2 ! ! A21 A(14,13,17) 105.7489 estimate D2E/DX2 ! ! A22 A(15,13,16) 112.9231 estimate D2E/DX2 ! ! A23 A(15,13,17) 105.7489 estimate D2E/DX2 ! ! A24 A(16,13,17) 105.7489 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) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 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) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0 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) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 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 6 0 0.882444 0.882444 0.882444 2 1 0 0.190602 1.486849 1.486849 3 1 0 1.486849 0.190602 1.486849 4 1 0 1.486849 1.486849 0.190602 5 6 0 -0.882444 -0.882444 0.882444 6 1 0 -1.486849 -0.190602 1.486849 7 1 0 -1.486849 -1.486849 0.190602 8 1 0 -0.190602 -1.486849 1.486849 9 6 0 0.882444 -0.882444 -0.882444 10 1 0 0.190602 -1.486849 -1.486849 11 1 0 1.486849 -0.190602 -1.486849 12 1 0 1.486849 -1.486849 -0.190602 13 6 0 -0.882444 0.882444 -0.882444 14 1 0 -0.190602 1.486849 -1.486849 15 1 0 -1.486849 0.190602 -1.486849 16 1 0 -1.486849 1.486849 -0.190602 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099662 0.000000 3 H 1.099662 1.833170 0.000000 4 H 1.099662 1.833170 1.833170 0.000000 5 C 2.495929 2.670259 2.670259 3.421366 0.000000 6 H 2.670259 2.372274 2.998032 3.651983 1.099662 7 H 3.421366 3.651983 3.651983 4.205444 1.099662 8 H 2.670259 2.998032 2.372274 3.651983 1.099662 9 C 2.495929 3.421366 2.670259 2.670259 2.495929 10 H 3.421366 4.205444 3.651983 3.651983 2.670259 11 H 2.670259 3.651983 2.998032 2.372274 3.421366 12 H 2.670259 3.651983 2.372274 2.998032 2.670259 13 C 2.495929 2.670259 3.421366 2.670259 2.495929 14 H 2.670259 2.998032 3.651983 2.372274 3.421366 15 H 3.421366 3.651983 4.205444 3.651983 2.670259 16 H 2.670259 2.372274 3.651983 2.998032 2.670259 17 N 1.528438 2.111343 2.111343 2.111343 1.528438 6 7 8 9 10 6 H 0.000000 7 H 1.833170 0.000000 8 H 1.833170 1.833170 0.000000 9 C 3.421366 2.670259 2.670259 0.000000 10 H 3.651983 2.372274 2.998032 1.099662 0.000000 11 H 4.205444 3.651983 3.651983 1.099662 1.833170 12 H 3.651983 2.998032 2.372274 1.099662 1.833170 13 C 2.670259 2.670259 3.421366 2.495929 2.670259 14 H 3.651983 3.651983 4.205444 2.670259 2.998032 15 H 2.998032 2.372274 3.651983 2.670259 2.372274 16 H 2.372274 2.998032 3.651983 3.421366 3.651983 17 N 2.111343 2.111343 2.111343 1.528438 2.111343 11 12 13 14 15 11 H 0.000000 12 H 1.833170 0.000000 13 C 2.670259 3.421366 0.000000 14 H 2.372274 3.651983 1.099662 0.000000 15 H 2.998032 3.651983 1.099662 1.833170 0.000000 16 H 3.651983 4.205444 1.099662 1.833170 1.833170 17 N 2.111343 2.111343 1.528438 2.111343 2.111343 16 17 16 H 0.000000 17 N 2.111343 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 0.882444 0.882444 0.882444 2 1 0 0.190602 1.486849 1.486849 3 1 0 1.486849 0.190602 1.486849 4 1 0 1.486849 1.486849 0.190602 5 6 0 -0.882444 -0.882444 0.882444 6 1 0 -1.486849 -0.190602 1.486849 7 1 0 -1.486849 -1.486849 0.190602 8 1 0 -0.190602 -1.486849 1.486849 9 6 0 0.882444 -0.882444 -0.882444 10 1 0 0.190602 -1.486849 -1.486849 11 1 0 1.486849 -0.190602 -1.486849 12 1 0 1.486849 -1.486849 -0.190602 13 6 0 -0.882444 0.882444 -0.882444 14 1 0 -0.190602 1.486849 -1.486849 15 1 0 -1.486849 0.190602 -1.486849 16 1 0 -1.486849 1.486849 -0.190602 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654214 4.5654214 4.5654214 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 211.8264846615 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= 5.40D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (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) (T2) (T2) (T2) (A2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (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=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) = -214.175028532 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0112 ********************************************************************** 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) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (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) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (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 -- -14.64039 -10.41876 -10.41876 -10.41876 -10.41874 Alpha occ. eigenvalues -- -1.18419 -0.92089 -0.92089 -0.92089 -0.79822 Alpha occ. eigenvalues -- -0.69107 -0.69107 -0.69107 -0.62455 -0.62455 Alpha occ. eigenvalues -- -0.58331 -0.58331 -0.58331 -0.57518 -0.57518 Alpha occ. eigenvalues -- -0.57518 Alpha virt. eigenvalues -- -0.14506 -0.07290 -0.07290 -0.07290 -0.07118 Alpha virt. eigenvalues -- -0.02914 -0.02914 -0.02914 -0.01547 -0.01547 Alpha virt. eigenvalues -- -0.01547 -0.00623 -0.00623 0.03723 0.03723 Alpha virt. eigenvalues -- 0.03723 0.29353 0.29353 0.29629 0.29629 Alpha virt. eigenvalues -- 0.29629 0.36262 0.42906 0.42906 0.42906 Alpha virt. eigenvalues -- 0.55354 0.55354 0.55354 0.60771 0.60771 Alpha virt. eigenvalues -- 0.60771 0.66389 0.68022 0.68022 0.68022 Alpha virt. eigenvalues -- 0.71823 0.71823 0.71823 0.72105 0.73716 Alpha virt. eigenvalues -- 0.73716 0.77423 0.77423 0.77423 1.03108 Alpha virt. eigenvalues -- 1.03108 1.28314 1.28314 1.28314 1.30859 Alpha virt. eigenvalues -- 1.30859 1.30859 1.57803 1.61025 1.61025 Alpha virt. eigenvalues -- 1.61025 1.67255 1.67255 1.71266 1.71266 Alpha virt. eigenvalues -- 1.71266 1.79653 1.79653 1.79653 1.82102 Alpha virt. eigenvalues -- 1.82961 1.82961 1.82961 1.87349 1.87349 Alpha virt. eigenvalues -- 1.87349 1.87668 1.87668 1.91217 2.10623 Alpha virt. eigenvalues -- 2.10623 2.10623 2.24211 2.24211 2.24211 Alpha virt. eigenvalues -- 2.38763 2.38763 2.38763 2.39182 2.42702 Alpha virt. eigenvalues -- 2.42702 2.45699 2.45699 2.45699 2.62494 Alpha virt. eigenvalues -- 2.62494 2.62494 2.68304 2.68304 2.70934 Alpha virt. eigenvalues -- 2.70934 2.70934 2.95018 3.03090 3.03090 Alpha virt. eigenvalues -- 3.03090 3.17887 3.17887 3.17887 3.22487 Alpha virt. eigenvalues -- 3.22487 3.22487 3.27365 3.27365 3.93542 Alpha virt. eigenvalues -- 4.30807 4.32244 4.32244 4.32244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923714 0.388953 0.388953 0.388953 -0.043714 -0.003180 2 H 0.388953 0.503719 -0.021557 -0.021557 -0.003180 0.003770 3 H 0.388953 -0.021557 0.503719 -0.021557 -0.003180 -0.000443 4 H 0.388953 -0.021557 -0.021557 0.503719 0.003900 0.000004 5 C -0.043714 -0.003180 -0.003180 0.003900 4.923714 0.388953 6 H -0.003180 0.003770 -0.000443 0.000004 0.388953 0.503719 7 H 0.003900 0.000004 0.000004 -0.000213 0.388953 -0.021557 8 H -0.003180 -0.000443 0.003770 0.000004 0.388953 -0.021557 9 C -0.043714 0.003900 -0.003180 -0.003180 -0.043714 0.003900 10 H 0.003900 -0.000213 0.000004 0.000004 -0.003180 0.000004 11 H -0.003180 0.000004 -0.000443 0.003770 0.003900 -0.000213 12 H -0.003180 0.000004 0.003770 -0.000443 -0.003180 0.000004 13 C -0.043714 -0.003180 0.003900 -0.003180 -0.043714 -0.003180 14 H -0.003180 -0.000443 0.000004 0.003770 0.003900 0.000004 15 H 0.003900 0.000004 -0.000213 0.000004 -0.003180 -0.000443 16 H -0.003180 0.003770 0.000004 -0.000443 -0.003180 0.003770 17 N 0.227585 -0.031265 -0.031265 -0.031265 0.227585 -0.031265 7 8 9 10 11 12 1 C 0.003900 -0.003180 -0.043714 0.003900 -0.003180 -0.003180 2 H 0.000004 -0.000443 0.003900 -0.000213 0.000004 0.000004 3 H 0.000004 0.003770 -0.003180 0.000004 -0.000443 0.003770 4 H -0.000213 0.000004 -0.003180 0.000004 0.003770 -0.000443 5 C 0.388953 0.388953 -0.043714 -0.003180 0.003900 -0.003180 6 H -0.021557 -0.021557 0.003900 0.000004 -0.000213 0.000004 7 H 0.503719 -0.021557 -0.003180 0.003770 0.000004 -0.000443 8 H -0.021557 0.503719 -0.003180 -0.000443 0.000004 0.003770 9 C -0.003180 -0.003180 4.923714 0.388953 0.388953 0.388953 10 H 0.003770 -0.000443 0.388953 0.503719 -0.021557 -0.021557 11 H 0.000004 0.000004 0.388953 -0.021557 0.503719 -0.021557 12 H -0.000443 0.003770 0.388953 -0.021557 -0.021557 0.503719 13 C -0.003180 0.003900 -0.043714 -0.003180 -0.003180 0.003900 14 H 0.000004 -0.000213 -0.003180 -0.000443 0.003770 0.000004 15 H 0.003770 0.000004 -0.003180 0.003770 -0.000443 0.000004 16 H -0.000443 0.000004 0.003900 0.000004 0.000004 -0.000213 17 N -0.031265 -0.031265 0.227585 -0.031265 -0.031265 -0.031265 13 14 15 16 17 1 C -0.043714 -0.003180 0.003900 -0.003180 0.227585 2 H -0.003180 -0.000443 0.000004 0.003770 -0.031265 3 H 0.003900 0.000004 -0.000213 0.000004 -0.031265 4 H -0.003180 0.003770 0.000004 -0.000443 -0.031265 5 C -0.043714 0.003900 -0.003180 -0.003180 0.227585 6 H -0.003180 0.000004 -0.000443 0.003770 -0.031265 7 H -0.003180 0.000004 0.003770 -0.000443 -0.031265 8 H 0.003900 -0.000213 0.000004 0.000004 -0.031265 9 C -0.043714 -0.003180 -0.003180 0.003900 0.227585 10 H -0.003180 -0.000443 0.003770 0.000004 -0.031265 11 H -0.003180 0.003770 -0.000443 0.000004 -0.031265 12 H 0.003900 0.000004 0.000004 -0.000213 -0.031265 13 C 4.923714 0.388953 0.388953 0.388953 0.227585 14 H 0.388953 0.503719 -0.021557 -0.021557 -0.031265 15 H 0.388953 -0.021557 0.503719 -0.021557 -0.031265 16 H 0.388953 -0.021557 -0.021557 0.503719 -0.031265 17 N 0.227585 -0.031265 -0.031265 -0.031265 6.878806 Mulliken charges: 1 1 C -0.179637 2 H 0.177710 3 H 0.177710 4 H 0.177710 5 C -0.179637 6 H 0.177710 7 H 0.177710 8 H 0.177710 9 C -0.179637 10 H 0.177710 11 H 0.177710 12 H 0.177710 13 C -0.179637 14 H 0.177710 15 H 0.177710 16 H 0.177710 17 N -0.413970 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.353493 5 C 0.353493 9 C 0.353493 13 C 0.353493 17 N -0.413970 Electronic spatial extent (au): = 449.5914 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= -26.1587 YY= -26.1587 ZZ= -26.1587 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= -0.2330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.9309 YYYY= -184.9309 ZZZZ= -184.9309 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.6291 XXZZ= -55.6291 YYZZ= -55.6291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.118264846615D+02 E-N=-9.090335924984D+02 KE= 2.118121018827D+02 Symmetry A KE= 8.620014808567D+01 Symmetry B1 KE= 4.187065126569D+01 Symmetry B2 KE= 4.187065126569D+01 Symmetry B3 KE= 4.187065126569D+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 -0.010946630 -0.010946630 -0.010946630 2 1 0.010408732 -0.000449501 -0.000449501 3 1 -0.000449501 0.010408732 -0.000449501 4 1 -0.000449501 -0.000449501 0.010408732 5 6 0.010946630 0.010946630 -0.010946630 6 1 0.000449501 -0.010408732 -0.000449501 7 1 0.000449501 0.000449501 0.010408732 8 1 -0.010408732 0.000449501 -0.000449501 9 6 -0.010946630 0.010946630 0.010946630 10 1 0.010408732 0.000449501 0.000449501 11 1 -0.000449501 -0.010408732 0.000449501 12 1 -0.000449501 0.000449501 -0.010408732 13 6 0.010946630 -0.010946630 0.010946630 14 1 -0.010408732 -0.000449501 0.000449501 15 1 0.000449501 0.010408732 0.000449501 16 1 0.000449501 -0.000449501 -0.010408732 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010946630 RMS 0.007333637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009270017 RMS 0.005407508 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.06398 0.06398 0.06398 Eigenvalues --- 0.06398 0.06398 0.06398 0.06398 0.06398 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29568 Eigenvalues --- 0.29568 0.29568 0.29568 0.33720 0.33720 Eigenvalues --- 0.33720 0.33720 0.33720 0.33720 0.33720 Eigenvalues --- 0.33720 0.33720 0.33720 0.33720 0.33720 RFO step: Lambda=-1.21136625D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03959258 RMS(Int)= 0.00165513 Iteration 2 RMS(Cart)= 0.00146059 RMS(Int)= 0.00094329 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00094329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094329 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R2 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R3 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R4 2.88833 -0.00249 0.00000 -0.00809 -0.00809 2.88024 R5 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R6 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R7 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R8 2.88833 -0.00249 0.00000 -0.00809 -0.00809 2.88024 R9 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R10 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R11 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R12 2.88833 -0.00249 0.00000 -0.00809 -0.00809 2.88024 R13 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R14 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R15 2.07806 -0.00704 0.00000 -0.02016 -0.02016 2.05790 R16 2.88833 -0.00249 0.00000 -0.00809 -0.00809 2.88024 A1 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A2 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A3 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A4 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A5 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A6 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A7 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A8 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A9 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A10 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A11 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A12 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A13 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A14 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A15 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A16 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A17 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A18 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A19 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A20 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A21 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A22 1.97088 -0.00789 0.00000 -0.04583 -0.04760 1.92328 A23 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 A24 1.84567 0.00927 0.00000 0.05386 0.05214 1.89781 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 -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 0.009270 0.000450 NO RMS Force 0.005408 0.000300 NO Maximum Displacement 0.093142 0.001800 NO RMS Displacement 0.039290 0.001200 NO Predicted change in Energy=-6.443938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879974 0.879974 0.879974 2 1 0 0.239891 1.502950 1.502950 3 1 0 1.502950 0.239891 1.502950 4 1 0 1.502950 1.502950 0.239891 5 6 0 -0.879974 -0.879974 0.879974 6 1 0 -1.502950 -0.239891 1.502950 7 1 0 -1.502950 -1.502950 0.239891 8 1 0 -0.239891 -1.502950 1.502950 9 6 0 0.879974 -0.879974 -0.879974 10 1 0 0.239891 -1.502950 -1.502950 11 1 0 1.502950 -0.239891 -1.502950 12 1 0 1.502950 -1.502950 -0.239891 13 6 0 -0.879974 0.879974 -0.879974 14 1 0 -0.239891 1.502950 -1.502950 15 1 0 -1.502950 0.239891 -1.502950 16 1 0 -1.502950 1.502950 -0.239891 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088993 0.000000 3 H 1.088993 1.786236 0.000000 4 H 1.088993 1.786236 1.786236 0.000000 5 C 2.488941 2.705646 2.705646 3.430212 0.000000 6 H 2.705646 2.464748 3.043949 3.697059 1.088993 7 H 3.430212 3.697059 3.697059 4.250984 1.088993 8 H 2.705646 3.043949 2.464748 3.697059 1.088993 9 C 2.488941 3.430212 2.705646 2.705646 2.488941 10 H 3.430212 4.250984 3.697059 3.697059 2.705646 11 H 2.705646 3.697059 3.043949 2.464748 3.430212 12 H 2.705646 3.697059 2.464748 3.043949 2.705646 13 C 2.488941 2.705646 3.430212 2.705646 2.488941 14 H 2.705646 3.043949 3.697059 2.464748 3.430212 15 H 3.430212 3.697059 4.250984 3.697059 2.705646 16 H 2.705646 2.464748 3.697059 3.043949 2.705646 17 N 1.524159 2.138987 2.138987 2.138987 1.524159 6 7 8 9 10 6 H 0.000000 7 H 1.786236 0.000000 8 H 1.786236 1.786236 0.000000 9 C 3.430212 2.705646 2.705646 0.000000 10 H 3.697059 2.464748 3.043949 1.088993 0.000000 11 H 4.250984 3.697059 3.697059 1.088993 1.786236 12 H 3.697059 3.043949 2.464748 1.088993 1.786236 13 C 2.705646 2.705646 3.430212 2.488941 2.705646 14 H 3.697059 3.697059 4.250984 2.705646 3.043949 15 H 3.043949 2.464748 3.697059 2.705646 2.464748 16 H 2.464748 3.043949 3.697059 3.430212 3.697059 17 N 2.138987 2.138987 2.138987 1.524159 2.138987 11 12 13 14 15 11 H 0.000000 12 H 1.786236 0.000000 13 C 2.705646 3.430212 0.000000 14 H 2.464748 3.697059 1.088993 0.000000 15 H 3.043949 3.697059 1.088993 1.786236 0.000000 16 H 3.697059 4.250984 1.088993 1.786236 1.786236 17 N 2.138987 2.138987 1.524159 2.138987 2.138987 16 17 16 H 0.000000 17 N 2.138987 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 0.879974 0.879974 0.879974 2 1 0 0.239891 1.502950 1.502950 3 1 0 1.502950 0.239891 1.502950 4 1 0 1.502950 1.502950 0.239891 5 6 0 -0.879974 -0.879974 0.879974 6 1 0 -1.502950 -0.239891 1.502950 7 1 0 -1.502950 -1.502950 0.239891 8 1 0 -0.239891 -1.502950 1.502950 9 6 0 0.879974 -0.879974 -0.879974 10 1 0 0.239891 -1.502950 -1.502950 11 1 0 1.502950 -0.239891 -1.502950 12 1 0 1.502950 -1.502950 -0.239891 13 6 0 -0.879974 0.879974 -0.879974 14 1 0 -0.239891 1.502950 -1.502950 15 1 0 -1.502950 0.239891 -1.502950 16 1 0 -1.502950 1.502950 -0.239891 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5436939 4.5436939 4.5436939 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 211.6918973652 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= 5.58D-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\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_NCH34_FREQ_631G_R2.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) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.180839292 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0106 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 -0.004517887 -0.004517887 -0.004517887 2 1 -0.000605582 0.000293755 0.000293755 3 1 0.000293755 -0.000605582 0.000293755 4 1 0.000293755 0.000293755 -0.000605582 5 6 0.004517887 0.004517887 -0.004517887 6 1 -0.000293755 0.000605582 0.000293755 7 1 -0.000293755 -0.000293755 -0.000605582 8 1 0.000605582 -0.000293755 0.000293755 9 6 -0.004517887 0.004517887 0.004517887 10 1 -0.000605582 -0.000293755 -0.000293755 11 1 0.000293755 0.000605582 -0.000293755 12 1 0.000293755 -0.000293755 0.000605582 13 6 0.004517887 -0.004517887 0.004517887 14 1 0.000605582 0.000293755 -0.000293755 15 1 -0.000293755 -0.000605582 -0.000293755 16 1 -0.000293755 0.000293755 0.000605582 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004517887 RMS 0.002220260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007856511 RMS 0.001760764 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.81D-03 DEPred=-6.44D-03 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6455D-01 Trust test= 9.02D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05851 0.05851 0.05851 Eigenvalues --- 0.05851 0.05851 0.05851 0.05851 0.05851 Eigenvalues --- 0.14384 0.14384 0.15683 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29568 Eigenvalues --- 0.29568 0.29568 0.29729 0.33720 0.33720 Eigenvalues --- 0.33720 0.33720 0.33720 0.33720 0.33720 Eigenvalues --- 0.33720 0.33720 0.33720 0.33720 0.37233 RFO step: Lambda=-8.22686500D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01902. Iteration 1 RMS(Cart)= 0.01047966 RMS(Int)= 0.00001522 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001514 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R2 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R3 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R4 2.88024 -0.00786 0.00015 -0.02669 -0.02654 2.85371 R5 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R6 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R7 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R8 2.88024 -0.00786 0.00015 -0.02669 -0.02654 2.85371 R9 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R10 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R11 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R12 2.88024 -0.00786 0.00015 -0.02669 -0.02654 2.85371 R13 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R14 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R15 2.05790 0.00069 0.00038 0.00025 0.00063 2.05853 R16 2.88024 -0.00786 0.00015 -0.02669 -0.02654 2.85371 A1 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A2 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A3 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A4 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A5 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A6 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A7 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A8 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A9 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A10 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A11 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A12 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A13 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A14 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A15 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A16 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A17 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A18 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A19 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A20 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A21 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A22 1.92328 0.00025 0.00091 -0.00275 -0.00181 1.92147 A23 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 A24 1.89781 -0.00026 -0.00099 0.00283 0.00186 1.89967 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 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 0.007857 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.015321 0.001800 NO RMS Displacement 0.010481 0.001200 NO Predicted change in Energy=-4.154538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871866 0.871866 0.871866 2 1 0 0.233229 1.495875 1.495875 3 1 0 1.495875 0.233229 1.495875 4 1 0 1.495875 1.495875 0.233229 5 6 0 -0.871866 -0.871866 0.871866 6 1 0 -1.495875 -0.233229 1.495875 7 1 0 -1.495875 -1.495875 0.233229 8 1 0 -0.233229 -1.495875 1.495875 9 6 0 0.871866 -0.871866 -0.871866 10 1 0 0.233229 -1.495875 -1.495875 11 1 0 1.495875 -0.233229 -1.495875 12 1 0 1.495875 -1.495875 -0.233229 13 6 0 -0.871866 0.871866 -0.871866 14 1 0 -0.233229 1.495875 -1.495875 15 1 0 -1.495875 0.233229 -1.495875 16 1 0 -1.495875 1.495875 -0.233229 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089326 0.000000 3 H 1.089326 1.785651 0.000000 4 H 1.089326 1.785651 1.785651 0.000000 5 C 2.466010 2.686414 2.686414 3.408850 0.000000 6 H 2.686414 2.445322 3.027896 3.678946 1.089326 7 H 3.408850 3.678946 3.678946 4.230974 1.089326 8 H 2.686414 3.027896 2.445322 3.678946 1.089326 9 C 2.466010 3.408850 2.686414 2.686414 2.466010 10 H 3.408850 4.230974 3.678946 3.678946 2.686414 11 H 2.686414 3.678946 3.027896 2.445322 3.408850 12 H 2.686414 3.678946 2.445322 3.027896 2.686414 13 C 2.466010 2.686414 3.408850 2.686414 2.466010 14 H 2.686414 3.027896 3.678946 2.445322 3.408850 15 H 3.408850 3.678946 4.230974 3.678946 2.686414 16 H 2.686414 2.445322 3.678946 3.027896 2.686414 17 N 1.510117 2.128305 2.128305 2.128305 1.510117 6 7 8 9 10 6 H 0.000000 7 H 1.785651 0.000000 8 H 1.785651 1.785651 0.000000 9 C 3.408850 2.686414 2.686414 0.000000 10 H 3.678946 2.445322 3.027896 1.089326 0.000000 11 H 4.230974 3.678946 3.678946 1.089326 1.785651 12 H 3.678946 3.027896 2.445322 1.089326 1.785651 13 C 2.686414 2.686414 3.408850 2.466010 2.686414 14 H 3.678946 3.678946 4.230974 2.686414 3.027896 15 H 3.027896 2.445322 3.678946 2.686414 2.445322 16 H 2.445322 3.027896 3.678946 3.408850 3.678946 17 N 2.128305 2.128305 2.128305 1.510117 2.128305 11 12 13 14 15 11 H 0.000000 12 H 1.785651 0.000000 13 C 2.686414 3.408850 0.000000 14 H 2.445322 3.678946 1.089326 0.000000 15 H 3.027896 3.678946 1.089326 1.785651 0.000000 16 H 3.678946 4.230974 1.089326 1.785651 1.785651 17 N 2.128305 2.128305 1.510117 2.128305 2.128305 16 17 16 H 0.000000 17 N 2.128305 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 0.871866 0.871866 0.871866 2 1 0 0.233229 1.495875 1.495875 3 1 0 1.495875 0.233229 1.495875 4 1 0 1.495875 1.495875 0.233229 5 6 0 -0.871866 -0.871866 0.871866 6 1 0 -1.495875 -0.233229 1.495875 7 1 0 -1.495875 -1.495875 0.233229 8 1 0 -0.233229 -1.495875 1.495875 9 6 0 0.871866 -0.871866 -0.871866 10 1 0 0.233229 -1.495875 -1.495875 11 1 0 1.495875 -0.233229 -1.495875 12 1 0 1.495875 -1.495875 -0.233229 13 6 0 -0.871866 0.871866 -0.871866 14 1 0 -0.233229 1.495875 -1.495875 15 1 0 -1.495875 0.233229 -1.495875 16 1 0 -1.495875 1.495875 -0.233229 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6155237 4.6155237 4.6155237 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 213.0792729522 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\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_NCH34_FREQ_631G_R2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181277499 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599635 -0.000599635 -0.000599635 2 1 -0.000260237 0.000348970 0.000348970 3 1 0.000348970 -0.000260237 0.000348970 4 1 0.000348970 0.000348970 -0.000260237 5 6 0.000599635 0.000599635 -0.000599635 6 1 -0.000348970 0.000260237 0.000348970 7 1 -0.000348970 -0.000348970 -0.000260237 8 1 0.000260237 -0.000348970 0.000348970 9 6 -0.000599635 0.000599635 0.000599635 10 1 -0.000260237 -0.000348970 -0.000348970 11 1 0.000348970 0.000260237 -0.000348970 12 1 0.000348970 -0.000348970 0.000260237 13 6 0.000599635 -0.000599635 0.000599635 14 1 0.000260237 0.000348970 -0.000348970 15 1 -0.000348970 -0.000260237 -0.000348970 16 1 -0.000348970 0.000348970 0.000260237 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599635 RMS 0.000397299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552377 RMS 0.000224602 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.38D-04 DEPred=-4.15D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 8.4853D-01 1.6162D-01 Trust test= 1.05D+00 RLast= 5.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14384 0.14384 0.14937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29568 Eigenvalues --- 0.29568 0.29568 0.32052 0.33720 0.33720 Eigenvalues --- 0.33720 0.33720 0.33720 0.33720 0.33720 Eigenvalues --- 0.33720 0.33720 0.33720 0.33720 0.34894 RFO step: Lambda=-1.20451941D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04551. Iteration 1 RMS(Cart)= 0.00056146 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 6.67D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R2 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R3 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R4 2.85371 -0.00028 -0.00121 -0.00009 -0.00129 2.85241 R5 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R6 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R7 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R8 2.85371 -0.00028 -0.00121 -0.00009 -0.00129 2.85241 R9 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R10 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R11 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R12 2.85371 -0.00028 -0.00121 -0.00009 -0.00129 2.85241 R13 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R14 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R15 2.05853 0.00055 0.00003 0.00161 0.00164 2.06017 R16 2.85371 -0.00028 -0.00121 -0.00009 -0.00129 2.85241 A1 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A2 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A3 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A4 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A5 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A6 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A7 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A8 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A9 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A10 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A11 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A12 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A13 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A14 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A15 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A16 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A17 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A18 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A19 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A20 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A21 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A22 1.92147 -0.00008 -0.00008 -0.00065 -0.00073 1.92074 A23 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 A24 1.89967 0.00008 0.00008 0.00067 0.00075 1.90042 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 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 0.000552 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-6.940823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 0.232987 1.496316 1.496316 3 1 0 1.496316 0.232987 1.496316 4 1 0 1.496316 1.496316 0.232987 5 6 0 -0.871471 -0.871471 0.871471 6 1 0 -1.496316 -0.232987 1.496316 7 1 0 -1.496316 -1.496316 0.232987 8 1 0 -0.232987 -1.496316 1.496316 9 6 0 0.871471 -0.871471 -0.871471 10 1 0 0.232987 -1.496316 -1.496316 11 1 0 1.496316 -0.232987 -1.496316 12 1 0 1.496316 -1.496316 -0.232987 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -0.232987 1.496316 -1.496316 15 1 0 -1.496316 0.232987 -1.496316 16 1 0 -1.496316 1.496316 -0.232987 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090194 0.000000 3 H 1.090194 1.786616 0.000000 4 H 1.090194 1.786616 1.786616 0.000000 5 C 2.464891 2.686386 2.686386 3.408883 0.000000 6 H 2.686386 2.445604 3.028692 3.679990 1.090194 7 H 3.408883 3.679990 3.679990 4.232220 1.090194 8 H 2.686386 3.028692 2.445604 3.679990 1.090194 9 C 2.464891 3.408883 2.686386 2.686386 2.464891 10 H 3.408883 4.232220 3.679990 3.679990 2.686386 11 H 2.686386 3.679990 3.028692 2.445604 3.408883 12 H 2.686386 3.679990 2.445604 3.028692 2.686386 13 C 2.464891 2.686386 3.408883 2.686386 2.464891 14 H 2.686386 3.028692 3.679990 2.445604 3.408883 15 H 3.408883 3.679990 4.232220 3.679990 2.686386 16 H 2.686386 2.445604 3.679990 3.028692 2.686386 17 N 1.509432 2.128897 2.128897 2.128897 1.509432 6 7 8 9 10 6 H 0.000000 7 H 1.786616 0.000000 8 H 1.786616 1.786616 0.000000 9 C 3.408883 2.686386 2.686386 0.000000 10 H 3.679990 2.445604 3.028692 1.090194 0.000000 11 H 4.232220 3.679990 3.679990 1.090194 1.786616 12 H 3.679990 3.028692 2.445604 1.090194 1.786616 13 C 2.686386 2.686386 3.408883 2.464891 2.686386 14 H 3.679990 3.679990 4.232220 2.686386 3.028692 15 H 3.028692 2.445604 3.679990 2.686386 2.445604 16 H 2.445604 3.028692 3.679990 3.408883 3.679990 17 N 2.128897 2.128897 2.128897 1.509432 2.128897 11 12 13 14 15 11 H 0.000000 12 H 1.786616 0.000000 13 C 2.686386 3.408883 0.000000 14 H 2.445604 3.679990 1.090194 0.000000 15 H 3.028692 3.679990 1.090194 1.786616 0.000000 16 H 3.679990 4.232220 1.090194 1.786616 1.786616 17 N 2.128897 2.128897 1.509432 2.128897 2.128897 16 17 16 H 0.000000 17 N 2.128897 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 0.232987 1.496316 1.496316 3 1 0 1.496316 0.232987 1.496316 4 1 0 1.496316 1.496316 0.232987 5 6 0 -0.871471 -0.871471 0.871471 6 1 0 -1.496316 -0.232987 1.496316 7 1 0 -1.496316 -1.496316 0.232987 8 1 0 -0.232987 -1.496316 1.496316 9 6 0 0.871471 -0.871471 -0.871471 10 1 0 0.232987 -1.496316 -1.496316 11 1 0 1.496316 -0.232987 -1.496316 12 1 0 1.496316 -1.496316 -0.232987 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -0.232987 1.496316 -1.496316 15 1 0 -1.496316 0.232987 -1.496316 16 1 0 -1.496316 1.496316 -0.232987 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174577 4.6174577 4.6174577 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 213.0895903501 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\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_NCH34_FREQ_631G_R2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284203 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008392 0.000008392 0.000008392 2 1 0.000013315 -0.000010928 -0.000010928 3 1 -0.000010928 0.000013315 -0.000010928 4 1 -0.000010928 -0.000010928 0.000013315 5 6 -0.000008392 -0.000008392 0.000008392 6 1 0.000010928 -0.000013315 -0.000010928 7 1 0.000010928 0.000010928 0.000013315 8 1 -0.000013315 0.000010928 -0.000010928 9 6 0.000008392 -0.000008392 -0.000008392 10 1 0.000013315 0.000010928 0.000010928 11 1 -0.000010928 -0.000013315 0.000010928 12 1 -0.000010928 0.000010928 -0.000013315 13 6 -0.000008392 0.000008392 -0.000008392 14 1 -0.000013315 -0.000010928 0.000010928 15 1 0.000010928 0.000013315 0.000010928 16 1 0.000010928 -0.000010928 -0.000013315 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013315 RMS 0.000010700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020325 RMS 0.000007837 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= -6.70D-06 DEPred=-6.94D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 7.22D-03 DXNew= 8.4853D-01 2.1675D-02 Trust test= 9.66D-01 RLast= 7.22D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05824 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14384 0.14384 0.14866 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29568 Eigenvalues --- 0.29568 0.29568 0.32202 0.33720 0.33720 Eigenvalues --- 0.33720 0.33720 0.33720 0.33720 0.33720 Eigenvalues --- 0.33720 0.33720 0.33720 0.33720 0.36016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.39607298D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97410 0.02590 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R2 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R3 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R4 2.85241 0.00000 0.00003 -0.00004 -0.00001 2.85241 R5 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R6 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R7 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R8 2.85241 0.00000 0.00003 -0.00004 -0.00001 2.85241 R9 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R10 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R11 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R12 2.85241 0.00000 0.00003 -0.00004 -0.00001 2.85241 R13 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R14 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R15 2.06017 -0.00002 -0.00004 -0.00001 -0.00006 2.06011 R16 2.85241 0.00000 0.00003 -0.00004 -0.00001 2.85241 A1 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A2 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A3 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A4 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A5 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A6 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A7 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A8 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A9 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A10 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A11 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A12 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A13 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A14 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A15 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A16 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A17 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A18 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A19 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A20 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A21 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A22 1.92074 0.00000 0.00002 -0.00003 -0.00001 1.92073 A23 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A24 1.90042 0.00000 -0.00002 0.00003 0.00001 1.90043 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -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 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-7.054314D-09 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) 110.0501 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0501 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.886 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0501 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.886 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.886 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0501 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0501 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.886 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0501 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.886 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.886 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0501 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0501 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.886 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0501 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.886 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.886 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0501 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0501 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.886 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0501 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.886 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.886 -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) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 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) -180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 0.232987 1.496316 1.496316 3 1 0 1.496316 0.232987 1.496316 4 1 0 1.496316 1.496316 0.232987 5 6 0 -0.871471 -0.871471 0.871471 6 1 0 -1.496316 -0.232987 1.496316 7 1 0 -1.496316 -1.496316 0.232987 8 1 0 -0.232987 -1.496316 1.496316 9 6 0 0.871471 -0.871471 -0.871471 10 1 0 0.232987 -1.496316 -1.496316 11 1 0 1.496316 -0.232987 -1.496316 12 1 0 1.496316 -1.496316 -0.232987 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -0.232987 1.496316 -1.496316 15 1 0 -1.496316 0.232987 -1.496316 16 1 0 -1.496316 1.496316 -0.232987 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090194 0.000000 3 H 1.090194 1.786616 0.000000 4 H 1.090194 1.786616 1.786616 0.000000 5 C 2.464891 2.686386 2.686386 3.408883 0.000000 6 H 2.686386 2.445604 3.028692 3.679990 1.090194 7 H 3.408883 3.679990 3.679990 4.232220 1.090194 8 H 2.686386 3.028692 2.445604 3.679990 1.090194 9 C 2.464891 3.408883 2.686386 2.686386 2.464891 10 H 3.408883 4.232220 3.679990 3.679990 2.686386 11 H 2.686386 3.679990 3.028692 2.445604 3.408883 12 H 2.686386 3.679990 2.445604 3.028692 2.686386 13 C 2.464891 2.686386 3.408883 2.686386 2.464891 14 H 2.686386 3.028692 3.679990 2.445604 3.408883 15 H 3.408883 3.679990 4.232220 3.679990 2.686386 16 H 2.686386 2.445604 3.679990 3.028692 2.686386 17 N 1.509432 2.128897 2.128897 2.128897 1.509432 6 7 8 9 10 6 H 0.000000 7 H 1.786616 0.000000 8 H 1.786616 1.786616 0.000000 9 C 3.408883 2.686386 2.686386 0.000000 10 H 3.679990 2.445604 3.028692 1.090194 0.000000 11 H 4.232220 3.679990 3.679990 1.090194 1.786616 12 H 3.679990 3.028692 2.445604 1.090194 1.786616 13 C 2.686386 2.686386 3.408883 2.464891 2.686386 14 H 3.679990 3.679990 4.232220 2.686386 3.028692 15 H 3.028692 2.445604 3.679990 2.686386 2.445604 16 H 2.445604 3.028692 3.679990 3.408883 3.679990 17 N 2.128897 2.128897 2.128897 1.509432 2.128897 11 12 13 14 15 11 H 0.000000 12 H 1.786616 0.000000 13 C 2.686386 3.408883 0.000000 14 H 2.445604 3.679990 1.090194 0.000000 15 H 3.028692 3.679990 1.090194 1.786616 0.000000 16 H 3.679990 4.232220 1.090194 1.786616 1.786616 17 N 2.128897 2.128897 1.509432 2.128897 2.128897 16 17 16 H 0.000000 17 N 2.128897 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 0.232987 1.496316 1.496316 3 1 0 1.496316 0.232987 1.496316 4 1 0 1.496316 1.496316 0.232987 5 6 0 -0.871471 -0.871471 0.871471 6 1 0 -1.496316 -0.232987 1.496316 7 1 0 -1.496316 -1.496316 0.232987 8 1 0 -0.232987 -1.496316 1.496316 9 6 0 0.871471 -0.871471 -0.871471 10 1 0 0.232987 -1.496316 -1.496316 11 1 0 1.496316 -0.232987 -1.496316 12 1 0 1.496316 -1.496316 -0.232987 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -0.232987 1.496316 -1.496316 15 1 0 -1.496316 0.232987 -1.496316 16 1 0 -1.496316 1.496316 -0.232987 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174577 4.6174577 4.6174577 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41434 Alpha occ. eigenvalues -- -1.19645 -0.92555 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69895 -0.69895 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29166 0.29166 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77914 0.77914 0.77914 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82222 1.82222 1.82222 1.83657 Alpha virt. eigenvalues -- 1.86850 1.86850 1.86850 1.90600 1.91312 Alpha virt. eigenvalues -- 1.91312 1.91312 1.92356 1.92356 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47831 2.47831 2.47831 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71262 2.71262 2.75269 Alpha virt. eigenvalues -- 2.75269 2.75269 2.95977 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03756 3.20517 3.20517 3.20517 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32442 3.32442 3.96322 Alpha virt. eigenvalues -- 4.31130 4.33173 4.33173 4.33173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928688 0.390118 0.390118 0.390118 -0.045921 -0.002991 2 H 0.390118 0.499904 -0.023033 -0.023033 -0.002991 0.003157 3 H 0.390118 -0.023033 0.499904 -0.023033 -0.002991 -0.000389 4 H 0.390118 -0.023033 -0.023033 0.499904 0.003863 0.000010 5 C -0.045921 -0.002991 -0.002991 0.003863 4.928688 0.390118 6 H -0.002991 0.003157 -0.000389 0.000010 0.390118 0.499904 7 H 0.003863 0.000010 0.000010 -0.000192 0.390118 -0.023033 8 H -0.002991 -0.000389 0.003157 0.000010 0.390118 -0.023033 9 C -0.045921 0.003863 -0.002991 -0.002991 -0.045921 0.003863 10 H 0.003863 -0.000192 0.000010 0.000010 -0.002991 0.000010 11 H -0.002991 0.000010 -0.000389 0.003157 0.003863 -0.000192 12 H -0.002991 0.000010 0.003157 -0.000389 -0.002991 0.000010 13 C -0.045921 -0.002991 0.003863 -0.002991 -0.045921 -0.002991 14 H -0.002991 -0.000389 0.000010 0.003157 0.003863 0.000010 15 H 0.003863 0.000010 -0.000192 0.000010 -0.002991 -0.000389 16 H -0.002991 0.003157 0.000010 -0.000389 -0.002991 0.003157 17 N 0.240663 -0.028843 -0.028843 -0.028843 0.240663 -0.028843 7 8 9 10 11 12 1 C 0.003863 -0.002991 -0.045921 0.003863 -0.002991 -0.002991 2 H 0.000010 -0.000389 0.003863 -0.000192 0.000010 0.000010 3 H 0.000010 0.003157 -0.002991 0.000010 -0.000389 0.003157 4 H -0.000192 0.000010 -0.002991 0.000010 0.003157 -0.000389 5 C 0.390118 0.390118 -0.045921 -0.002991 0.003863 -0.002991 6 H -0.023033 -0.023033 0.003863 0.000010 -0.000192 0.000010 7 H 0.499904 -0.023033 -0.002991 0.003157 0.000010 -0.000389 8 H -0.023033 0.499904 -0.002991 -0.000389 0.000010 0.003157 9 C -0.002991 -0.002991 4.928688 0.390118 0.390118 0.390118 10 H 0.003157 -0.000389 0.390118 0.499904 -0.023033 -0.023033 11 H 0.000010 0.000010 0.390118 -0.023033 0.499904 -0.023033 12 H -0.000389 0.003157 0.390118 -0.023033 -0.023033 0.499904 13 C -0.002991 0.003863 -0.045921 -0.002991 -0.002991 0.003863 14 H 0.000010 -0.000192 -0.002991 -0.000389 0.003157 0.000010 15 H 0.003157 0.000010 -0.002991 0.003157 -0.000389 0.000010 16 H -0.000389 0.000010 0.003863 0.000010 0.000010 -0.000192 17 N -0.028843 -0.028843 0.240663 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045921 -0.002991 0.003863 -0.002991 0.240663 2 H -0.002991 -0.000389 0.000010 0.003157 -0.028843 3 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 4 H -0.002991 0.003157 0.000010 -0.000389 -0.028843 5 C -0.045921 0.003863 -0.002991 -0.002991 0.240663 6 H -0.002991 0.000010 -0.000389 0.003157 -0.028843 7 H -0.002991 0.000010 0.003157 -0.000389 -0.028843 8 H 0.003863 -0.000192 0.000010 0.000010 -0.028843 9 C -0.045921 -0.002991 -0.002991 0.003863 0.240663 10 H -0.002991 -0.000389 0.003157 0.000010 -0.028843 11 H -0.002991 0.003157 -0.000389 0.000010 -0.028843 12 H 0.003863 0.000010 0.000010 -0.000192 -0.028843 13 C 4.928688 0.390118 0.390118 0.390118 0.240663 14 H 0.390118 0.499904 -0.023033 -0.023033 -0.028843 15 H 0.390118 -0.023033 0.499904 -0.023033 -0.028843 16 H 0.390118 -0.023033 -0.023033 0.499904 -0.028843 17 N 0.240663 -0.028843 -0.028843 -0.028843 6.780592 Mulliken charges: 1 1 C -0.195585 2 H 0.181622 3 H 0.181622 4 H 0.181622 5 C -0.195585 6 H 0.181622 7 H 0.181622 8 H 0.181622 9 C -0.195585 10 H 0.181622 11 H 0.181622 12 H 0.181622 13 C -0.195585 14 H 0.181622 15 H 0.181622 16 H 0.181622 17 N -0.397124 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349281 5 C 0.349281 9 C 0.349281 13 C 0.349281 17 N -0.397124 Electronic spatial extent (au): = 447.1182 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= -25.8383 YY= -25.8383 ZZ= -25.8383 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= 0.9836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0950 YYYY= -181.0950 ZZZZ= -181.0950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9847 XXZZ= -53.9847 YYZZ= -53.9847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130895903501D+02 E-N=-9.116395149368D+02 KE= 2.120116155623D+02 Symmetry A KE= 8.621754915244D+01 Symmetry B1 KE= 4.193135546995D+01 Symmetry B2 KE= 4.193135546995D+01 Symmetry B3 KE= 4.193135546995D+01 1|1| IMPERIAL COLLEGE-SKCH-135-030|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| KK4717|23-May-2019|0||# opt freq rb3lyp/6-31g(d,p) geom=connectivity i ntegral=grid=ultrafine||N(CH3)4 Opt 631g R||1,1|C,0.8714707165,0.87147 07165,0.8714707165|H,0.2329872279,1.496315592,1.496315592|H,1.49631559 2,0.2329872279,1.496315592|H,1.496315592,1.496315592,0.2329872279|C,-0 .8714707165,-0.8714707165,0.8714707165|H,-1.496315592,-0.2329872279,1. 496315592|H,-1.496315592,-1.496315592,0.2329872279|H,-0.2329872279,-1. 496315592,1.496315592|C,0.8714707165,-0.8714707165,-0.8714707165|H,0.2 329872279,-1.496315592,-1.496315592|H,1.496315592,-0.2329872279,-1.496 315592|H,1.496315592,-1.496315592,-0.2329872279|C,-0.8714707165,0.8714 707165,-0.8714707165|H,-0.2329872279,1.496315592,-1.496315592|H,-1.496 315592,0.2329872279,-1.496315592|H,-1.496315592,1.496315592,-0.2329872 279|N,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1812842|RM SD=6.424e-009|RMSF=1.070e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0 .,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:16:37 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_NCH34_FREQ_631G_R2.chk" ------------------ N(CH3)4 Opt 631g R ------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8714707165,0.8714707165,0.8714707165 H,0,0.2329872279,1.496315592,1.496315592 H,0,1.496315592,0.2329872279,1.496315592 H,0,1.496315592,1.496315592,0.2329872279 C,0,-0.8714707165,-0.8714707165,0.8714707165 H,0,-1.496315592,-0.2329872279,1.496315592 H,0,-1.496315592,-1.496315592,0.2329872279 H,0,-0.2329872279,-1.496315592,1.496315592 C,0,0.8714707165,-0.8714707165,-0.8714707165 H,0,0.2329872279,-1.496315592,-1.496315592 H,0,1.496315592,-0.2329872279,-1.496315592 H,0,1.496315592,-1.496315592,-0.2329872279 C,0,-0.8714707165,0.8714707165,-0.8714707165 H,0,-0.2329872279,1.496315592,-1.496315592 H,0,-1.496315592,0.2329872279,-1.496315592 H,0,-1.496315592,1.496315592,-0.2329872279 N,0,0.,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5094 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5094 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5094 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5094 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0501 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0501 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.886 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0501 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.886 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.886 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0501 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0501 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.886 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0501 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.886 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.886 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0501 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0501 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.886 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0501 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.886 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.886 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0501 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0501 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.886 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0501 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.886 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.886 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -60.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 60.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 0.232987 1.496316 1.496316 3 1 0 1.496316 0.232987 1.496316 4 1 0 1.496316 1.496316 0.232987 5 6 0 -0.871471 -0.871471 0.871471 6 1 0 -1.496316 -0.232987 1.496316 7 1 0 -1.496316 -1.496316 0.232987 8 1 0 -0.232987 -1.496316 1.496316 9 6 0 0.871471 -0.871471 -0.871471 10 1 0 0.232987 -1.496316 -1.496316 11 1 0 1.496316 -0.232987 -1.496316 12 1 0 1.496316 -1.496316 -0.232987 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -0.232987 1.496316 -1.496316 15 1 0 -1.496316 0.232987 -1.496316 16 1 0 -1.496316 1.496316 -0.232987 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090194 0.000000 3 H 1.090194 1.786616 0.000000 4 H 1.090194 1.786616 1.786616 0.000000 5 C 2.464891 2.686386 2.686386 3.408883 0.000000 6 H 2.686386 2.445604 3.028692 3.679990 1.090194 7 H 3.408883 3.679990 3.679990 4.232220 1.090194 8 H 2.686386 3.028692 2.445604 3.679990 1.090194 9 C 2.464891 3.408883 2.686386 2.686386 2.464891 10 H 3.408883 4.232220 3.679990 3.679990 2.686386 11 H 2.686386 3.679990 3.028692 2.445604 3.408883 12 H 2.686386 3.679990 2.445604 3.028692 2.686386 13 C 2.464891 2.686386 3.408883 2.686386 2.464891 14 H 2.686386 3.028692 3.679990 2.445604 3.408883 15 H 3.408883 3.679990 4.232220 3.679990 2.686386 16 H 2.686386 2.445604 3.679990 3.028692 2.686386 17 N 1.509432 2.128897 2.128897 2.128897 1.509432 6 7 8 9 10 6 H 0.000000 7 H 1.786616 0.000000 8 H 1.786616 1.786616 0.000000 9 C 3.408883 2.686386 2.686386 0.000000 10 H 3.679990 2.445604 3.028692 1.090194 0.000000 11 H 4.232220 3.679990 3.679990 1.090194 1.786616 12 H 3.679990 3.028692 2.445604 1.090194 1.786616 13 C 2.686386 2.686386 3.408883 2.464891 2.686386 14 H 3.679990 3.679990 4.232220 2.686386 3.028692 15 H 3.028692 2.445604 3.679990 2.686386 2.445604 16 H 2.445604 3.028692 3.679990 3.408883 3.679990 17 N 2.128897 2.128897 2.128897 1.509432 2.128897 11 12 13 14 15 11 H 0.000000 12 H 1.786616 0.000000 13 C 2.686386 3.408883 0.000000 14 H 2.445604 3.679990 1.090194 0.000000 15 H 3.028692 3.679990 1.090194 1.786616 0.000000 16 H 3.679990 4.232220 1.090194 1.786616 1.786616 17 N 2.128897 2.128897 1.509432 2.128897 2.128897 16 17 16 H 0.000000 17 N 2.128897 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 0.232987 1.496316 1.496316 3 1 0 1.496316 0.232987 1.496316 4 1 0 1.496316 1.496316 0.232987 5 6 0 -0.871471 -0.871471 0.871471 6 1 0 -1.496316 -0.232987 1.496316 7 1 0 -1.496316 -1.496316 0.232987 8 1 0 -0.232987 -1.496316 1.496316 9 6 0 0.871471 -0.871471 -0.871471 10 1 0 0.232987 -1.496316 -1.496316 11 1 0 1.496316 -0.232987 -1.496316 12 1 0 1.496316 -1.496316 -0.232987 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -0.232987 1.496316 -1.496316 15 1 0 -1.496316 0.232987 -1.496316 16 1 0 -1.496316 1.496316 -0.232987 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174577 4.6174577 4.6174577 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 213.0895903501 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\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_NCH34_FREQ_631G_R2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284203 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.27D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.39D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.75D-09 2.59D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.14D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.60D-14 4.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41434 Alpha occ. eigenvalues -- -1.19645 -0.92555 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69895 -0.69895 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29166 0.29166 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77914 0.77914 0.77914 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30287 Alpha virt. eigenvalues -- 1.30287 1.30287 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82222 1.82222 1.82222 1.83657 Alpha virt. eigenvalues -- 1.86850 1.86850 1.86850 1.90600 1.91312 Alpha virt. eigenvalues -- 1.91312 1.91312 1.92356 1.92356 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47831 2.47831 2.47831 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71262 2.71262 2.75269 Alpha virt. eigenvalues -- 2.75269 2.75269 2.95977 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03756 3.20517 3.20517 3.20517 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32442 3.32442 3.96322 Alpha virt. eigenvalues -- 4.31130 4.33173 4.33173 4.33173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928688 0.390118 0.390118 0.390118 -0.045921 -0.002991 2 H 0.390118 0.499904 -0.023033 -0.023033 -0.002991 0.003157 3 H 0.390118 -0.023033 0.499904 -0.023033 -0.002991 -0.000389 4 H 0.390118 -0.023033 -0.023033 0.499904 0.003863 0.000010 5 C -0.045921 -0.002991 -0.002991 0.003863 4.928688 0.390118 6 H -0.002991 0.003157 -0.000389 0.000010 0.390118 0.499904 7 H 0.003863 0.000010 0.000010 -0.000192 0.390118 -0.023033 8 H -0.002991 -0.000389 0.003157 0.000010 0.390118 -0.023033 9 C -0.045921 0.003863 -0.002991 -0.002991 -0.045921 0.003863 10 H 0.003863 -0.000192 0.000010 0.000010 -0.002991 0.000010 11 H -0.002991 0.000010 -0.000389 0.003157 0.003863 -0.000192 12 H -0.002991 0.000010 0.003157 -0.000389 -0.002991 0.000010 13 C -0.045921 -0.002991 0.003863 -0.002991 -0.045921 -0.002991 14 H -0.002991 -0.000389 0.000010 0.003157 0.003863 0.000010 15 H 0.003863 0.000010 -0.000192 0.000010 -0.002991 -0.000389 16 H -0.002991 0.003157 0.000010 -0.000389 -0.002991 0.003157 17 N 0.240663 -0.028843 -0.028843 -0.028843 0.240663 -0.028843 7 8 9 10 11 12 1 C 0.003863 -0.002991 -0.045921 0.003863 -0.002991 -0.002991 2 H 0.000010 -0.000389 0.003863 -0.000192 0.000010 0.000010 3 H 0.000010 0.003157 -0.002991 0.000010 -0.000389 0.003157 4 H -0.000192 0.000010 -0.002991 0.000010 0.003157 -0.000389 5 C 0.390118 0.390118 -0.045921 -0.002991 0.003863 -0.002991 6 H -0.023033 -0.023033 0.003863 0.000010 -0.000192 0.000010 7 H 0.499904 -0.023033 -0.002991 0.003157 0.000010 -0.000389 8 H -0.023033 0.499904 -0.002991 -0.000389 0.000010 0.003157 9 C -0.002991 -0.002991 4.928688 0.390118 0.390118 0.390118 10 H 0.003157 -0.000389 0.390118 0.499904 -0.023033 -0.023033 11 H 0.000010 0.000010 0.390118 -0.023033 0.499904 -0.023033 12 H -0.000389 0.003157 0.390118 -0.023033 -0.023033 0.499904 13 C -0.002991 0.003863 -0.045921 -0.002991 -0.002991 0.003863 14 H 0.000010 -0.000192 -0.002991 -0.000389 0.003157 0.000010 15 H 0.003157 0.000010 -0.002991 0.003157 -0.000389 0.000010 16 H -0.000389 0.000010 0.003863 0.000010 0.000010 -0.000192 17 N -0.028843 -0.028843 0.240663 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045921 -0.002991 0.003863 -0.002991 0.240663 2 H -0.002991 -0.000389 0.000010 0.003157 -0.028843 3 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 4 H -0.002991 0.003157 0.000010 -0.000389 -0.028843 5 C -0.045921 0.003863 -0.002991 -0.002991 0.240663 6 H -0.002991 0.000010 -0.000389 0.003157 -0.028843 7 H -0.002991 0.000010 0.003157 -0.000389 -0.028843 8 H 0.003863 -0.000192 0.000010 0.000010 -0.028843 9 C -0.045921 -0.002991 -0.002991 0.003863 0.240663 10 H -0.002991 -0.000389 0.003157 0.000010 -0.028843 11 H -0.002991 0.003157 -0.000389 0.000010 -0.028843 12 H 0.003863 0.000010 0.000010 -0.000192 -0.028843 13 C 4.928688 0.390118 0.390118 0.390118 0.240663 14 H 0.390118 0.499904 -0.023033 -0.023033 -0.028843 15 H 0.390118 -0.023033 0.499904 -0.023033 -0.028843 16 H 0.390118 -0.023033 -0.023033 0.499904 -0.028843 17 N 0.240663 -0.028843 -0.028843 -0.028843 6.780592 Mulliken charges: 1 1 C -0.195585 2 H 0.181622 3 H 0.181622 4 H 0.181622 5 C -0.195585 6 H 0.181622 7 H 0.181622 8 H 0.181622 9 C -0.195585 10 H 0.181622 11 H 0.181622 12 H 0.181622 13 C -0.195585 14 H 0.181622 15 H 0.181622 16 H 0.181622 17 N -0.397124 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349281 5 C 0.349281 9 C 0.349281 13 C 0.349281 17 N -0.397124 APT charges: 1 1 C 0.190843 2 H 0.049947 3 H 0.049947 4 H 0.049947 5 C 0.190843 6 H 0.049947 7 H 0.049947 8 H 0.049947 9 C 0.190843 10 H 0.049947 11 H 0.049947 12 H 0.049947 13 C 0.190843 14 H 0.049947 15 H 0.049947 16 H 0.049947 17 N -0.362732 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340683 5 C 0.340683 9 C 0.340683 13 C 0.340683 17 N -0.362732 Electronic spatial extent (au): = 447.1182 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= -25.8383 YY= -25.8383 ZZ= -25.8383 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= 0.9836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0950 YYYY= -181.0950 ZZZZ= -181.0950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9847 XXZZ= -53.9847 YYZZ= -53.9847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130895903501D+02 E-N=-9.116395170833D+02 KE= 2.120116159962D+02 Symmetry A KE= 8.621754922619D+01 Symmetry B1 KE= 4.193135558999D+01 Symmetry B2 KE= 4.193135558999D+01 Symmetry B3 KE= 4.193135558999D+01 Exact polarizability: 47.615 0.000 47.615 0.000 0.000 47.615 Approx polarizability: 63.541 0.000 63.541 0.000 0.000 63.541 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0014 -0.0013 21.9732 21.9732 21.9732 Low frequencies --- 189.1931 293.0643 293.0643 Diagonal vibrational polarizability: 1.3980192 1.3980192 1.3980192 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 189.1931 293.0630 293.0630 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0213 0.0523 0.0523 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.01 2 1 0.00 -0.20 0.20 0.04 0.04 -0.04 -0.01 0.30 -0.30 3 1 0.20 0.00 -0.20 -0.01 -0.02 0.02 -0.28 0.02 0.28 4 1 -0.20 0.20 0.00 0.06 -0.06 -0.02 0.27 -0.27 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 6 1 -0.20 0.00 -0.20 -0.27 0.02 -0.27 0.06 -0.02 0.06 7 1 0.20 -0.20 0.00 0.28 -0.28 0.02 -0.01 0.02 0.02 8 1 0.00 0.20 0.20 0.01 0.30 0.30 0.04 -0.04 -0.04 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 10 1 0.00 0.20 -0.20 -0.04 0.04 -0.04 0.01 0.30 -0.30 11 1 0.20 0.00 0.20 0.01 -0.02 0.02 0.28 0.02 0.28 12 1 -0.20 -0.20 0.00 -0.06 -0.06 -0.02 -0.27 -0.27 -0.02 13 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 14 1 0.00 -0.20 -0.20 -0.01 0.30 0.30 -0.04 -0.04 -0.04 15 1 -0.20 0.00 0.20 0.27 0.02 -0.27 -0.06 -0.02 0.06 16 1 0.20 0.20 0.00 -0.28 -0.28 0.02 0.01 0.02 0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 293.0630 361.9290 361.9290 Red. masses -- 1.0331 2.3481 2.3481 Frc consts -- 0.0523 0.1812 0.1812 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.21 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.21 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 10 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 11 1 -0.21 0.03 -0.22 -0.09 0.26 -0.08 0.14 0.15 0.15 12 1 0.21 0.22 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 13 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 14 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 15 1 -0.21 0.03 0.21 0.09 -0.26 -0.08 -0.14 -0.15 0.15 16 1 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.3457 456.3457 456.3457 Red. masses -- 2.3673 2.3673 2.3673 Frc consts -- 0.2905 0.2905 0.2905 IR Inten -- 0.2518 0.2518 0.2518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.09 0.16 0.04 0.04 -0.01 -0.12 -0.12 2 1 0.00 -0.17 0.17 0.32 0.12 0.13 0.16 -0.03 -0.03 3 1 -0.15 -0.30 0.03 0.16 -0.06 -0.06 0.00 -0.19 -0.20 4 1 0.14 -0.03 0.30 0.16 -0.06 -0.05 0.00 -0.20 -0.19 5 6 0.15 0.06 -0.06 0.00 -0.11 -0.07 0.02 -0.09 0.13 6 1 0.16 -0.01 0.01 -0.14 -0.33 0.02 0.06 -0.14 0.21 7 1 0.15 -0.01 0.02 0.15 -0.07 -0.25 0.00 -0.20 0.25 8 1 0.28 0.13 -0.13 0.04 -0.17 -0.17 0.22 0.03 0.04 9 6 0.00 -0.09 0.09 -0.15 0.08 0.08 0.05 0.10 0.10 10 1 0.00 -0.17 0.17 -0.23 0.13 0.13 0.27 -0.02 -0.02 11 1 0.15 -0.30 0.03 -0.15 0.02 0.03 0.06 0.20 0.21 12 1 -0.14 -0.03 0.30 -0.15 0.03 0.02 0.06 0.21 0.20 13 6 -0.15 0.06 -0.06 0.00 -0.07 -0.11 0.02 0.13 -0.09 14 1 -0.28 0.13 -0.13 0.04 -0.16 -0.17 0.22 0.04 0.03 15 1 -0.16 -0.01 0.02 0.15 -0.25 -0.07 0.00 0.25 -0.20 16 1 -0.15 -0.02 0.02 -0.14 0.02 -0.33 0.06 0.21 -0.14 17 7 0.00 0.10 -0.11 -0.03 0.10 0.10 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.9391 940.8616 940.8616 Red. masses -- 4.0038 2.6871 2.6871 Frc consts -- 1.2776 1.4015 1.4015 IR Inten -- 0.0000 21.7772 21.7772 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.12 0.14 0.14 0.00 0.04 -0.04 2 1 0.14 0.15 0.15 0.13 0.14 0.14 0.00 -0.09 0.08 3 1 0.15 0.14 0.15 0.09 0.03 0.06 -0.22 -0.26 -0.13 4 1 0.15 0.15 0.14 0.09 0.06 0.03 0.22 0.14 0.26 5 6 -0.15 -0.15 0.15 0.03 0.05 -0.10 -0.14 -0.10 0.10 6 1 -0.15 -0.14 0.15 0.18 0.11 -0.03 -0.10 -0.14 0.18 7 1 -0.15 -0.15 0.14 -0.12 -0.16 0.23 -0.10 -0.19 0.14 8 1 -0.14 -0.15 0.15 0.21 0.23 -0.11 0.11 0.03 -0.03 9 6 0.15 -0.15 -0.15 -0.07 -0.01 -0.01 0.00 0.04 -0.04 10 1 0.14 -0.15 -0.15 0.29 -0.19 -0.19 0.00 -0.08 0.09 11 1 0.15 -0.14 -0.15 -0.04 0.16 0.19 0.22 -0.26 -0.14 12 1 0.15 -0.15 -0.14 -0.04 0.19 0.16 -0.22 0.14 0.26 13 6 -0.15 0.15 -0.15 0.03 -0.10 0.05 0.14 -0.10 0.10 14 1 -0.14 0.15 -0.15 0.21 -0.11 0.23 -0.12 0.04 -0.04 15 1 -0.15 0.14 -0.15 -0.12 0.23 -0.16 0.10 -0.14 0.19 16 1 -0.15 0.15 -0.14 0.18 -0.03 0.11 0.10 -0.19 0.14 17 7 0.00 0.00 0.00 -0.17 -0.11 -0.11 0.00 0.17 -0.17 13 14 15 T2 T1 T1 Frequencies -- 940.8616 1077.9482 1077.9482 Red. masses -- 2.6871 1.1940 1.1940 Frc consts -- 1.4015 0.8174 0.8174 IR Inten -- 21.7772 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.05 0.00 -0.05 -0.05 0.05 0.00 2 1 -0.28 -0.18 -0.18 -0.23 -0.22 -0.11 0.23 0.11 0.22 3 1 0.05 0.16 0.20 -0.11 0.00 0.11 -0.11 -0.23 -0.22 4 1 0.05 0.19 0.16 0.11 0.22 0.23 0.11 -0.11 0.00 5 6 -0.03 -0.10 0.03 0.05 0.00 0.05 0.05 -0.05 0.00 6 1 0.14 0.25 -0.16 -0.11 0.00 -0.11 0.11 0.23 -0.22 7 1 -0.19 -0.04 0.13 0.11 0.22 -0.23 -0.11 0.11 0.00 8 1 -0.19 -0.09 0.22 -0.23 -0.22 0.11 -0.23 -0.11 0.22 9 6 -0.13 0.14 0.14 -0.05 0.00 -0.05 0.05 0.05 0.00 10 1 -0.10 0.13 0.13 0.23 -0.22 -0.11 -0.23 0.11 0.22 11 1 -0.10 0.05 0.08 0.11 0.00 0.11 0.11 -0.23 -0.22 12 1 -0.10 0.08 0.05 -0.11 0.22 0.23 -0.11 -0.11 0.00 13 6 -0.03 0.04 -0.10 -0.05 0.00 0.05 -0.05 -0.05 0.00 14 1 -0.19 0.22 -0.09 0.23 -0.22 0.11 0.23 -0.11 0.22 15 1 -0.19 0.14 -0.04 0.11 0.00 -0.11 -0.11 0.23 -0.22 16 1 0.14 -0.16 0.24 -0.11 0.22 -0.23 0.11 0.11 0.00 17 7 0.16 -0.13 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.9482 1184.6451 1184.6451 Red. masses -- 1.1940 1.3048 1.3048 Frc consts -- 0.8174 1.0789 1.0789 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.07 0.03 0.03 0.00 0.06 -0.06 2 1 0.00 0.11 -0.11 0.25 0.20 0.20 0.00 -0.11 0.11 3 1 0.22 0.23 0.11 0.00 -0.12 -0.19 -0.23 -0.21 -0.11 4 1 -0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 0.11 0.21 5 6 0.00 -0.05 -0.05 0.07 -0.03 0.03 0.00 -0.06 -0.06 6 1 0.22 0.23 -0.11 0.00 0.12 -0.19 0.23 0.21 -0.11 7 1 -0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 -0.11 0.21 8 1 0.00 0.11 0.11 -0.25 -0.20 0.20 0.00 0.11 0.11 9 6 0.00 0.05 -0.05 -0.07 -0.03 -0.03 0.00 -0.06 0.06 10 1 0.00 -0.11 0.11 0.25 -0.20 -0.20 0.00 0.11 -0.11 11 1 0.22 -0.23 -0.11 0.00 0.12 0.19 -0.23 0.21 0.11 12 1 -0.22 0.11 0.23 0.00 0.19 0.12 0.23 -0.11 -0.21 13 6 0.00 0.05 0.05 0.07 0.03 -0.03 0.00 0.06 0.06 14 1 0.00 -0.11 -0.11 -0.25 0.20 -0.20 0.00 -0.11 -0.11 15 1 0.22 -0.23 0.11 0.00 -0.12 0.19 0.23 -0.21 0.11 16 1 -0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 0.11 -0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.7614 1305.7614 1305.7614 Red. masses -- 2.0676 2.0676 2.0676 Frc consts -- 2.0770 2.0770 2.0770 IR Inten -- 1.0827 1.0827 1.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.08 0.09 -0.04 -0.04 0.04 0.04 0.04 2 1 0.00 -0.21 0.21 -0.24 -0.21 -0.21 -0.05 -0.01 -0.01 3 1 -0.28 -0.20 -0.08 -0.08 0.12 0.28 -0.01 -0.05 -0.01 4 1 0.28 0.08 0.20 -0.07 0.28 0.12 -0.01 -0.01 -0.05 5 6 -0.02 0.06 -0.06 0.08 -0.05 -0.03 0.05 0.06 0.07 6 1 0.04 -0.11 0.17 0.11 0.17 -0.23 -0.27 -0.13 -0.07 7 1 0.04 -0.17 0.11 -0.22 0.14 0.06 0.19 0.19 -0.21 8 1 0.10 0.11 -0.11 -0.18 -0.02 0.26 -0.13 -0.27 -0.07 9 6 0.00 0.08 -0.08 0.07 -0.02 -0.02 0.07 0.05 0.05 10 1 0.00 -0.21 0.21 -0.13 0.08 0.08 -0.20 0.19 0.19 11 1 0.28 -0.20 -0.08 -0.03 0.01 -0.09 -0.07 -0.13 -0.27 12 1 -0.28 0.08 0.20 -0.03 -0.09 0.01 -0.07 -0.27 -0.13 13 6 0.02 0.06 -0.06 0.08 -0.03 -0.05 0.05 0.07 0.06 14 1 -0.09 0.11 -0.11 -0.18 0.26 -0.02 -0.13 -0.07 -0.27 15 1 -0.04 -0.11 0.17 -0.22 0.06 0.14 0.19 -0.21 0.19 16 1 -0.04 -0.17 0.11 0.11 -0.23 0.17 -0.27 -0.07 -0.13 17 7 0.00 -0.16 0.16 -0.18 0.09 0.09 -0.13 -0.13 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.5980 1455.5980 1455.5980 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4283 1.4283 1.4283 IR Inten -- 5.4641 5.4641 5.4641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.04 -0.03 -0.03 -0.03 2 1 0.00 0.02 -0.02 -0.34 -0.16 -0.16 0.23 0.11 0.11 3 1 0.02 0.01 0.00 -0.17 -0.33 -0.15 0.10 0.24 0.13 4 1 -0.02 0.00 -0.01 -0.17 -0.15 -0.33 0.10 0.13 0.24 5 6 0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 1 -0.17 -0.33 0.15 0.02 0.01 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.02 0.00 0.01 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.16 0.00 0.02 0.02 0.23 0.10 -0.10 9 6 0.00 0.00 0.00 -0.05 0.04 0.04 -0.03 0.03 0.03 10 1 0.00 0.02 -0.02 0.34 -0.16 -0.16 0.23 -0.10 -0.10 11 1 -0.02 0.01 0.00 0.17 -0.34 -0.15 0.10 -0.24 -0.13 12 1 0.02 0.00 -0.01 0.17 -0.15 -0.34 0.10 -0.13 -0.24 13 6 -0.05 0.04 -0.04 0.00 0.00 0.00 -0.03 0.03 -0.03 14 1 0.34 -0.16 0.16 0.00 0.02 0.02 0.23 -0.11 0.11 15 1 0.17 -0.33 0.15 -0.02 0.01 0.00 0.10 -0.24 0.13 16 1 0.17 -0.15 0.33 0.02 0.00 0.01 0.10 -0.13 0.24 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1487.4981 1487.4981 1487.4981 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3606 1.3606 1.3606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.01 -0.02 0.00 -0.02 0.00 0.02 2 1 0.00 -0.25 0.25 0.11 0.20 -0.11 -0.17 0.02 -0.17 3 1 -0.07 0.14 0.19 -0.12 -0.14 0.01 0.29 0.03 -0.26 4 1 0.07 -0.19 -0.14 -0.20 0.23 0.03 0.24 -0.13 0.14 5 6 0.00 0.02 0.02 -0.02 0.02 0.00 -0.01 0.00 -0.02 6 1 -0.07 0.14 -0.19 0.24 0.14 0.13 0.20 -0.03 0.23 7 1 0.07 -0.19 0.14 0.29 -0.26 -0.03 0.12 0.00 -0.14 8 1 0.00 -0.25 -0.25 -0.17 -0.17 -0.02 -0.11 0.11 0.20 9 6 0.00 -0.02 0.02 -0.01 -0.02 0.00 0.02 0.00 0.02 10 1 0.00 0.25 -0.25 -0.11 0.20 -0.11 0.17 0.02 -0.16 11 1 -0.07 -0.14 -0.19 0.12 -0.14 0.00 -0.29 0.03 -0.26 12 1 0.07 0.19 0.14 0.20 0.23 0.03 -0.24 -0.13 0.14 13 6 0.00 -0.02 -0.02 0.02 0.02 0.00 0.01 0.00 -0.02 14 1 0.00 0.25 0.25 0.17 -0.16 -0.02 0.11 0.11 0.20 15 1 -0.07 -0.14 0.19 -0.24 0.14 0.13 -0.20 -0.03 0.23 16 1 0.07 0.19 -0.14 -0.29 -0.26 -0.03 -0.12 -0.01 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.2236 1502.2236 1511.8854 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3751 1.3751 1.5853 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.02 0.01 0.01 0.04 0.04 0.04 2 1 0.00 0.25 -0.25 -0.17 -0.08 -0.08 -0.24 -0.11 -0.11 3 1 0.06 -0.15 -0.19 0.26 0.08 -0.18 -0.11 -0.24 -0.11 4 1 -0.06 0.19 0.15 0.26 -0.18 0.09 -0.11 -0.11 -0.24 5 6 0.00 0.02 0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 -0.06 0.15 -0.19 -0.26 -0.08 -0.18 0.11 0.24 -0.11 7 1 0.06 -0.19 0.15 -0.26 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 -0.25 -0.25 0.17 0.08 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 10 1 0.00 -0.25 0.25 -0.17 0.08 0.08 -0.24 0.11 0.11 11 1 0.06 0.15 0.19 0.26 -0.08 0.18 -0.11 0.24 0.11 12 1 -0.06 -0.19 -0.15 0.26 0.18 -0.09 -0.11 0.11 0.24 13 6 0.00 -0.02 -0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 14 1 0.00 0.25 0.25 0.17 -0.08 0.08 0.24 -0.11 0.11 15 1 -0.06 -0.15 0.19 -0.26 0.08 0.18 0.11 -0.24 0.11 16 1 0.06 0.19 -0.15 -0.26 -0.18 -0.09 0.11 -0.11 0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3805 1532.3805 1532.3805 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4639 1.4639 1.4639 IR Inten -- 53.3880 53.3880 53.3880 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 2 1 0.23 0.11 0.11 0.00 -0.29 0.29 0.01 0.01 0.01 3 1 -0.31 -0.12 0.20 -0.05 0.20 0.24 0.00 0.00 0.01 4 1 -0.31 0.20 -0.11 0.05 -0.24 -0.20 0.00 0.01 0.00 5 6 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 6 1 -0.18 -0.19 0.00 0.17 0.06 0.12 0.19 -0.11 0.29 7 1 -0.24 0.27 -0.03 0.17 -0.12 -0.06 0.10 0.11 -0.22 8 1 0.15 0.23 0.09 -0.14 -0.07 0.07 -0.10 0.20 0.29 9 6 0.00 0.01 0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.08 -0.03 -0.03 0.00 -0.29 0.29 -0.22 0.10 0.10 11 1 -0.12 0.05 -0.07 0.05 0.20 0.24 0.29 -0.10 0.19 12 1 -0.12 -0.06 0.05 -0.05 -0.24 -0.20 0.29 0.19 -0.11 13 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 14 1 0.15 0.09 0.23 0.14 -0.07 0.07 -0.10 0.29 0.20 15 1 -0.24 -0.03 0.27 -0.17 0.06 0.12 0.10 -0.22 0.11 16 1 -0.18 0.00 -0.19 -0.17 -0.12 -0.06 0.19 0.29 -0.11 17 7 0.04 -0.02 -0.02 0.00 0.04 -0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3087.2326 3087.2326 3087.2326 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7855 5.7855 5.7855 IR Inten -- 1.0664 1.0664 1.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 2 1 0.00 0.00 0.00 -0.24 0.23 0.23 -0.18 0.17 0.17 3 1 0.00 0.00 0.00 0.23 -0.24 0.23 0.16 -0.17 0.16 4 1 0.01 0.01 -0.01 0.23 0.23 -0.24 0.16 0.16 -0.17 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.23 0.24 0.23 0.00 0.00 0.00 0.16 -0.17 -0.16 7 1 -0.23 -0.23 -0.24 0.00 0.00 0.00 0.16 0.16 0.17 8 1 0.24 -0.23 0.23 0.00 0.00 0.00 -0.18 0.17 -0.17 9 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.01 10 1 0.00 0.00 0.00 0.24 0.23 0.23 -0.17 -0.16 -0.16 11 1 0.00 0.00 0.00 -0.23 -0.25 0.23 0.16 0.17 -0.16 12 1 -0.01 0.01 -0.01 -0.23 0.23 -0.25 0.16 -0.16 0.17 13 6 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.24 -0.23 0.23 0.01 0.00 0.00 -0.18 -0.17 0.17 15 1 0.23 0.25 0.23 -0.01 -0.01 -0.01 0.16 0.17 0.16 16 1 0.23 -0.23 -0.25 0.00 0.00 0.00 0.16 -0.16 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.5236 3188.4909 3188.4909 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8291 6.6414 6.6414 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.03 -0.03 0.03 0.00 -0.03 2 1 0.17 -0.16 -0.16 -0.01 0.01 0.00 -0.20 0.20 0.19 3 1 -0.16 0.17 -0.16 0.20 -0.21 0.20 0.01 0.00 0.00 4 1 -0.16 -0.16 0.17 -0.21 -0.20 0.21 -0.19 -0.20 0.21 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 0.20 -0.21 -0.20 0.00 0.01 0.01 7 1 0.16 0.16 0.17 -0.21 -0.20 -0.21 -0.19 -0.20 -0.21 8 1 -0.17 0.16 -0.16 0.00 0.01 0.00 -0.21 0.21 -0.20 9 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.03 0.00 -0.03 10 1 0.17 0.16 0.16 0.01 0.00 0.01 0.20 0.20 0.19 11 1 -0.16 -0.17 0.16 0.20 0.21 -0.20 -0.01 -0.01 0.00 12 1 -0.16 0.16 -0.17 -0.20 0.19 -0.21 0.20 -0.21 0.21 13 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 -0.03 0.00 0.03 14 1 -0.17 -0.16 0.16 0.00 0.00 -0.01 0.21 0.21 -0.20 15 1 0.16 0.17 0.16 0.20 0.21 0.20 0.00 0.00 0.01 16 1 0.16 -0.16 -0.17 -0.20 0.19 0.21 0.20 -0.21 -0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3188.4909 3189.3838 3189.3838 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6414 6.6531 6.6531 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 -0.21 0.20 0.21 0.00 -0.01 0.01 -0.24 0.23 0.23 3 1 -0.20 0.21 -0.20 -0.20 0.21 -0.20 -0.11 0.12 -0.12 4 1 0.00 -0.01 0.00 0.20 0.20 -0.21 -0.11 -0.12 0.12 5 6 -0.03 0.03 0.00 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 0.20 -0.21 -0.20 0.20 -0.21 -0.20 0.11 -0.12 -0.12 7 1 -0.01 0.00 0.00 -0.20 -0.20 -0.21 0.11 0.12 0.12 8 1 0.20 -0.19 0.20 0.00 0.01 0.01 0.24 -0.23 0.23 9 6 -0.03 -0.03 0.00 0.00 0.03 -0.03 0.04 0.02 0.02 10 1 0.21 0.20 0.21 0.00 0.01 -0.01 -0.24 -0.23 -0.23 11 1 0.20 0.21 -0.20 -0.20 -0.21 0.20 -0.11 -0.12 0.12 12 1 0.00 -0.01 0.01 0.20 -0.20 0.21 -0.11 0.12 -0.12 13 6 0.03 0.03 0.00 0.00 -0.03 -0.03 -0.04 -0.02 0.02 14 1 -0.20 -0.19 0.20 0.00 -0.01 -0.01 0.24 0.23 -0.23 15 1 -0.20 -0.21 -0.20 0.20 0.21 0.20 0.11 0.12 0.12 16 1 0.01 0.00 -0.01 -0.20 0.20 0.21 0.11 -0.12 -0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.2536 3194.2536 3194.2536 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6656 6.6656 6.6656 IR Inten -- 0.7935 0.7935 0.7935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.05 -0.01 2 1 0.15 -0.14 -0.14 0.14 -0.14 -0.14 0.21 -0.20 -0.21 3 1 0.00 0.00 0.00 -0.10 0.10 -0.09 0.26 -0.28 0.27 4 1 0.15 0.15 -0.16 0.23 0.23 -0.24 -0.07 -0.06 0.07 5 6 -0.03 0.00 -0.03 0.02 0.02 0.04 -0.04 0.04 0.00 6 1 -0.01 0.01 0.01 0.14 -0.14 -0.13 0.24 -0.26 -0.25 7 1 0.17 0.17 0.18 -0.22 -0.22 -0.24 -0.04 -0.02 -0.03 8 1 0.16 -0.15 0.14 -0.10 0.10 -0.09 0.23 -0.22 0.23 9 6 -0.04 -0.04 -0.01 0.02 -0.02 0.04 0.00 0.03 -0.03 10 1 0.27 0.26 0.26 -0.11 -0.11 -0.10 0.02 0.02 0.01 11 1 0.20 0.22 -0.21 0.12 0.12 -0.11 -0.15 -0.16 0.15 12 1 0.05 -0.06 0.06 -0.21 0.21 -0.22 0.18 -0.18 0.18 13 6 -0.04 -0.04 0.01 -0.02 0.02 0.04 0.00 0.02 0.02 14 1 0.26 0.25 -0.25 0.13 0.13 -0.12 0.00 0.00 0.01 15 1 0.21 0.23 0.22 -0.13 -0.13 -0.12 -0.14 -0.14 -0.13 16 1 0.03 -0.04 -0.04 0.24 -0.24 -0.25 0.15 -0.14 -0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85170 390.85170 390.85170 X 0.13511 0.99083 0.00000 Y 0.99083 -0.13511 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61746 4.61746 4.61746 Zero-point vibrational energy 431057.6 (Joules/Mol) 103.02524 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.21 421.65 421.65 421.65 520.73 (Kelvin) 520.73 656.58 656.58 656.58 1058.85 1353.69 1353.69 1353.69 1550.93 1550.93 1550.93 1704.44 1704.44 1878.70 1878.70 1878.70 2094.28 2094.28 2094.28 2140.18 2140.18 2140.18 2161.36 2161.36 2175.26 2204.75 2204.75 2204.75 4441.83 4441.83 4441.83 4453.76 4587.52 4587.52 4587.52 4588.81 4588.81 4595.81 4595.81 4595.81 Zero-point correction= 0.164181 (Hartree/Particle) Thermal correction to Energy= 0.170799 Thermal correction to Enthalpy= 0.171743 Thermal correction to Gibbs Free Energy= 0.137637 Sum of electronic and zero-point Energies= -214.017103 Sum of electronic and thermal Energies= -214.010486 Sum of electronic and thermal Enthalpies= -214.009541 Sum of electronic and thermal Free Energies= -214.043647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.178 24.804 71.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.400 18.842 12.302 Vibration 1 0.633 1.855 2.236 Vibration 2 0.688 1.687 1.456 Vibration 3 0.688 1.687 1.456 Vibration 4 0.688 1.687 1.456 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.491632D-63 -63.308360 -145.772885 Total V=0 0.162023D+13 12.209576 28.113589 Vib (Bot) 0.269030D-74 -74.570199 -171.704228 Vib (Bot) 1 0.105817D+01 0.024557 0.056544 Vib (Bot) 2 0.651439D+00 -0.186126 -0.428572 Vib (Bot) 3 0.651439D+00 -0.186126 -0.428572 Vib (Bot) 4 0.651439D+00 -0.186126 -0.428572 Vib (Bot) 5 0.505775D+00 -0.296042 -0.681662 Vib (Bot) 6 0.505775D+00 -0.296042 -0.681662 Vib (Bot) 7 0.373842D+00 -0.427312 -0.983922 Vib (Bot) 8 0.373842D+00 -0.427312 -0.983922 Vib (Bot) 9 0.373842D+00 -0.427312 -0.983922 Vib (V=0) 0.886620D+01 0.947737 2.182246 Vib (V=0) 1 0.167035D+01 0.222809 0.513036 Vib (V=0) 2 0.132120D+01 0.120969 0.278542 Vib (V=0) 3 0.132120D+01 0.120969 0.278542 Vib (V=0) 4 0.132120D+01 0.120969 0.278542 Vib (V=0) 5 0.121120D+01 0.083217 0.191614 Vib (V=0) 6 0.121120D+01 0.083217 0.191614 Vib (V=0) 7 0.112431D+01 0.050884 0.117166 Vib (V=0) 8 0.112431D+01 0.050884 0.117166 Vib (V=0) 9 0.112431D+01 0.050884 0.117166 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728926D+04 3.862683 8.894157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008400 0.000008400 0.000008400 2 1 0.000013310 -0.000010926 -0.000010926 3 1 -0.000010926 0.000013310 -0.000010926 4 1 -0.000010926 -0.000010926 0.000013310 5 6 -0.000008400 -0.000008400 0.000008400 6 1 0.000010926 -0.000013310 -0.000010926 7 1 0.000010926 0.000010926 0.000013310 8 1 -0.000013310 0.000010926 -0.000010926 9 6 0.000008400 -0.000008400 -0.000008400 10 1 0.000013310 0.000010926 0.000010926 11 1 -0.000010926 -0.000013310 0.000010926 12 1 -0.000010926 0.000010926 -0.000013310 13 6 -0.000008400 0.000008400 -0.000008400 14 1 -0.000013310 -0.000010926 0.000010926 15 1 0.000010926 0.000013310 0.000010926 16 1 0.000010926 -0.000010926 -0.000013310 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013310 RMS 0.000010699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020320 RMS 0.000007835 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.00397 0.00397 0.00397 0.04780 Eigenvalues --- 0.04780 0.04780 0.04872 0.04872 0.04872 Eigenvalues --- 0.04946 0.04946 0.05241 0.05241 0.05241 Eigenvalues --- 0.12621 0.12621 0.12621 0.13304 0.13304 Eigenvalues --- 0.14409 0.16792 0.16792 0.16792 0.18181 Eigenvalues --- 0.18181 0.18181 0.19940 0.19940 0.29189 Eigenvalues --- 0.29189 0.29189 0.33022 0.35044 0.35044 Eigenvalues --- 0.35044 0.35137 0.35137 0.35238 0.35238 Eigenvalues --- 0.35238 0.35628 0.35628 0.35628 0.35721 Angle between quadratic step and forces= 5.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R2 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R3 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R6 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R7 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R8 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R9 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R10 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R11 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R12 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R13 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R14 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R15 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R16 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 A1 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A2 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A3 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A4 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A5 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A6 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A7 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A8 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A9 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A10 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A11 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A12 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A13 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A14 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A15 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A16 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A17 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A18 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A19 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A20 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A21 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A22 1.92074 0.00000 0.00000 -0.00001 -0.00001 1.92073 A23 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A24 1.90042 0.00000 0.00000 0.00001 0.00001 1.90043 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -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 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-7.095595D-09 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) 110.0501 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0501 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.886 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0501 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.886 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.886 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0501 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0501 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.886 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0501 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.886 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.886 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0501 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0501 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.886 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0501 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.886 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.886 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0501 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0501 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.886 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0501 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.886 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.886 -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) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 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) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0 -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) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-030|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| KK4717|23-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||N(CH3)4 Opt 631g R||1,1|C,0.8714707165,0.87147 07165,0.8714707165|H,0.2329872279,1.496315592,1.496315592|H,1.49631559 2,0.2329872279,1.496315592|H,1.496315592,1.496315592,0.2329872279|C,-0 .8714707165,-0.8714707165,0.8714707165|H,-1.496315592,-0.2329872279,1. 496315592|H,-1.496315592,-1.496315592,0.2329872279|H,-0.2329872279,-1. 496315592,1.496315592|C,0.8714707165,-0.8714707165,-0.8714707165|H,0.2 329872279,-1.496315592,-1.496315592|H,1.496315592,-0.2329872279,-1.496 315592|H,1.496315592,-1.496315592,-0.2329872279|C,-0.8714707165,0.8714 707165,-0.8714707165|H,-0.2329872279,1.496315592,-1.496315592|H,-1.496 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,0.,0.|||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 14:17:42 2019.