Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1480. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09-May-2019 ****************************************** %chk=H:\Computational lab\Year 2\3rdyearlab\DAY 2+3 mini project\ri3717_nch34+_s ym_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NCH34+ optimisation ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0. 0. 1.50935 H 0. 1.03153 1.86234 H -0.89333 -0.51577 1.86234 H 0.89333 -0.51577 1.86234 C 0. -1.42303 -0.50312 H -0.89333 -1.92775 -0.13451 H 0. -1.41198 -1.59332 H 0.89333 -1.92775 -0.13451 C 1.23238 0.71151 -0.50312 H 1.22281 0.70599 -1.59332 H 1.22281 1.73753 -0.13451 H 2.11615 0.19022 -0.13451 C -1.23238 0.71151 -0.50312 H -2.11615 0.19022 -0.13451 H -1.22281 1.73753 -0.13451 H -1.22281 0.70599 -1.59332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,6) 1.5093 estimate D2E/DX2 ! ! R3 R(1,10) 1.5093 estimate D2E/DX2 ! ! R4 R(1,14) 1.5093 estimate D2E/DX2 ! ! R5 R(2,3) 1.0903 estimate D2E/DX2 ! ! R6 R(2,4) 1.0903 estimate D2E/DX2 ! ! R7 R(2,5) 1.0903 estimate D2E/DX2 ! ! R8 R(6,7) 1.0903 estimate D2E/DX2 ! ! R9 R(6,8) 1.0903 estimate D2E/DX2 ! ! R10 R(6,9) 1.0903 estimate D2E/DX2 ! ! R11 R(10,11) 1.0903 estimate D2E/DX2 ! ! R12 R(10,12) 1.0903 estimate D2E/DX2 ! ! R13 R(10,13) 1.0903 estimate D2E/DX2 ! ! R14 R(14,15) 1.0903 estimate D2E/DX2 ! ! R15 R(14,16) 1.0903 estimate D2E/DX2 ! ! R16 R(14,17) 1.0903 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8909 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8909 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8909 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0453 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0453 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0453 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8909 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8909 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8909 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0453 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0453 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0453 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8909 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.8909 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8909 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0453 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0453 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0453 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.8909 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.8909 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.8909 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0453 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0453 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0453 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 180.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 60.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 180.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 180.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509348 3 1 0 0.000000 1.031534 1.862338 4 1 0 -0.893335 -0.515767 1.862338 5 1 0 0.893335 -0.515767 1.862338 6 6 0 0.000000 -1.423027 -0.503116 7 1 0 -0.893335 -1.927751 -0.134509 8 1 0 0.000000 -1.411984 -1.593319 9 1 0 0.893335 -1.927751 -0.134509 10 6 0 1.232378 0.711514 -0.503116 11 1 0 1.222814 0.705992 -1.593319 12 1 0 1.222814 1.737526 -0.134509 13 1 0 2.116149 0.190225 -0.134509 14 6 0 -1.232378 0.711514 -0.503116 15 1 0 -2.116149 0.190225 -0.134509 16 1 0 -1.222814 1.737526 -0.134509 17 1 0 -1.222814 0.705992 -1.593319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509348 0.000000 3 H 2.128935 1.090259 0.000000 4 H 2.128935 1.090259 1.786670 0.000000 5 H 2.128935 1.090259 1.786670 1.786670 0.000000 6 C 1.509348 2.464755 3.408848 2.686362 2.686362 7 H 2.128935 2.686362 3.680056 2.445628 3.028743 8 H 2.128935 3.408848 4.232298 3.680056 3.680056 9 H 2.128935 2.686362 3.680056 3.028743 2.445628 10 C 1.509348 2.464755 2.686362 3.408848 2.686362 11 H 2.128935 3.408848 3.680056 4.232298 3.680056 12 H 2.128935 2.686362 2.445628 3.680056 3.028743 13 H 2.128935 2.686362 3.028743 3.680056 2.445628 14 C 1.509348 2.464755 2.686362 2.686362 3.408848 15 H 2.128935 2.686362 3.028743 2.445628 3.680056 16 H 2.128935 2.686362 2.445628 3.028743 3.680056 17 H 2.128935 3.408848 3.680056 3.680056 4.232298 6 7 8 9 10 6 C 0.000000 7 H 1.090259 0.000000 8 H 1.090259 1.786670 0.000000 9 H 1.090259 1.786670 1.786670 0.000000 10 C 2.464755 3.408848 2.686362 2.686362 0.000000 11 H 2.686362 3.680056 2.445628 3.028743 1.090259 12 H 3.408848 4.232298 3.680056 3.680056 1.090259 13 H 2.686362 3.680056 3.028743 2.445628 1.090259 14 C 2.464755 2.686362 2.686362 3.408848 2.464755 15 H 2.686362 2.445628 3.028743 3.680056 3.408848 16 H 3.408848 3.680056 3.680056 4.232298 2.686362 17 H 2.686362 3.028743 2.445628 3.680056 2.686362 11 12 13 14 15 11 H 0.000000 12 H 1.786670 0.000000 13 H 1.786670 1.786670 0.000000 14 C 2.686362 2.686362 3.408848 0.000000 15 H 3.680056 3.680056 4.232298 1.090259 0.000000 16 H 3.028743 2.445628 3.680056 1.090259 1.786670 17 H 2.445628 3.028743 3.680056 1.090259 1.786670 16 17 16 H 0.000000 17 H 1.786670 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871423 0.871423 0.871423 3 1 0 1.496343 1.496343 0.232977 4 1 0 0.232977 1.496343 1.496343 5 1 0 1.496343 0.232977 1.496343 6 6 0 -0.871423 -0.871423 0.871423 7 1 0 -1.496343 -0.232977 1.496343 8 1 0 -1.496343 -1.496343 0.232977 9 1 0 -0.232977 -1.496343 1.496343 10 6 0 0.871423 -0.871423 -0.871423 11 1 0 0.232977 -1.496343 -1.496343 12 1 0 1.496343 -0.232977 -1.496343 13 1 0 1.496343 -1.496343 -0.232977 14 6 0 -0.871423 0.871423 -0.871423 15 1 0 -1.496343 1.496343 -0.232977 16 1 0 -0.232977 1.496343 -1.496343 17 1 0 -1.496343 0.232977 -1.496343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177429 4.6177429 4.6177429 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 213.0930934307 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284125 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92556 -0.92556 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58032 -0.58032 -0.58032 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01166 -0.01166 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29683 0.37135 0.44843 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67852 0.67852 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73114 0.73114 0.73114 0.73820 Alpha virt. eigenvalues -- 0.73820 0.77909 0.77909 0.77909 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30289 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58820 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63901 1.63901 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82220 1.82220 1.82220 1.83657 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86848 1.90600 1.91308 Alpha virt. eigenvalues -- 1.91308 1.91308 1.92357 1.92357 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21814 2.21814 2.21814 Alpha virt. eigenvalues -- 2.40713 2.40713 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47231 2.47831 2.47831 2.47831 2.66390 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71255 2.71255 2.75265 Alpha virt. eigenvalues -- 2.75265 2.75265 2.95958 3.03737 3.03737 Alpha virt. eigenvalues -- 3.03737 3.20507 3.20507 3.20507 3.23310 Alpha virt. eigenvalues -- 3.23310 3.23310 3.32439 3.32439 3.96335 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780412 0.240680 -0.028842 -0.028842 -0.028842 0.240680 2 C 0.240680 4.928780 0.390107 0.390107 0.390107 -0.045935 3 H -0.028842 0.390107 0.499910 -0.023033 -0.023033 0.003863 4 H -0.028842 0.390107 -0.023033 0.499910 -0.023033 -0.002991 5 H -0.028842 0.390107 -0.023033 -0.023033 0.499910 -0.002991 6 C 0.240680 -0.045935 0.003863 -0.002991 -0.002991 4.928780 7 H -0.028842 -0.002991 0.000010 0.003156 -0.000389 0.390107 8 H -0.028842 0.003863 -0.000192 0.000010 0.000010 0.390107 9 H -0.028842 -0.002991 0.000010 -0.000389 0.003156 0.390107 10 C 0.240680 -0.045935 -0.002991 0.003863 -0.002991 -0.045935 11 H -0.028842 0.003863 0.000010 -0.000192 0.000010 -0.002991 12 H -0.028842 -0.002991 0.003156 0.000010 -0.000389 0.003863 13 H -0.028842 -0.002991 -0.000389 0.000010 0.003156 -0.002991 14 C 0.240680 -0.045935 -0.002991 -0.002991 0.003863 -0.045935 15 H -0.028842 -0.002991 -0.000389 0.003156 0.000010 -0.002991 16 H -0.028842 -0.002991 0.003156 -0.000389 0.000010 0.003863 17 H -0.028842 0.003863 0.000010 0.000010 -0.000192 -0.002991 7 8 9 10 11 12 1 N -0.028842 -0.028842 -0.028842 0.240680 -0.028842 -0.028842 2 C -0.002991 0.003863 -0.002991 -0.045935 0.003863 -0.002991 3 H 0.000010 -0.000192 0.000010 -0.002991 0.000010 0.003156 4 H 0.003156 0.000010 -0.000389 0.003863 -0.000192 0.000010 5 H -0.000389 0.000010 0.003156 -0.002991 0.000010 -0.000389 6 C 0.390107 0.390107 0.390107 -0.045935 -0.002991 0.003863 7 H 0.499910 -0.023033 -0.023033 0.003863 0.000010 -0.000192 8 H -0.023033 0.499910 -0.023033 -0.002991 0.003156 0.000010 9 H -0.023033 -0.023033 0.499910 -0.002991 -0.000389 0.000010 10 C 0.003863 -0.002991 -0.002991 4.928780 0.390107 0.390107 11 H 0.000010 0.003156 -0.000389 0.390107 0.499910 -0.023033 12 H -0.000192 0.000010 0.000010 0.390107 -0.023033 0.499910 13 H 0.000010 -0.000389 0.003156 0.390107 -0.023033 -0.023033 14 C -0.002991 -0.002991 0.003863 -0.045935 -0.002991 -0.002991 15 H 0.003156 -0.000389 0.000010 0.003863 0.000010 0.000010 16 H 0.000010 0.000010 -0.000192 -0.002991 -0.000389 0.003156 17 H -0.000389 0.003156 0.000010 -0.002991 0.003156 -0.000389 13 14 15 16 17 1 N -0.028842 0.240680 -0.028842 -0.028842 -0.028842 2 C -0.002991 -0.045935 -0.002991 -0.002991 0.003863 3 H -0.000389 -0.002991 -0.000389 0.003156 0.000010 4 H 0.000010 -0.002991 0.003156 -0.000389 0.000010 5 H 0.003156 0.003863 0.000010 0.000010 -0.000192 6 C -0.002991 -0.045935 -0.002991 0.003863 -0.002991 7 H 0.000010 -0.002991 0.003156 0.000010 -0.000389 8 H -0.000389 -0.002991 -0.000389 0.000010 0.003156 9 H 0.003156 0.003863 0.000010 -0.000192 0.000010 10 C 0.390107 -0.045935 0.003863 -0.002991 -0.002991 11 H -0.023033 -0.002991 0.000010 -0.000389 0.003156 12 H -0.023033 -0.002991 0.000010 0.003156 -0.000389 13 H 0.499910 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928780 0.390107 0.390107 0.390107 15 H -0.000192 0.390107 0.499910 -0.023033 -0.023033 16 H 0.000010 0.390107 -0.023033 0.499910 -0.023033 17 H 0.000010 0.390107 -0.023033 -0.023033 0.499910 Mulliken charges: 1 1 N -0.397035 2 C -0.195619 3 H 0.181626 4 H 0.181626 5 H 0.181626 6 C -0.195619 7 H 0.181626 8 H 0.181626 9 H 0.181626 10 C -0.195619 11 H 0.181626 12 H 0.181626 13 H 0.181626 14 C -0.195619 15 H 0.181626 16 H 0.181626 17 H 0.181626 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397035 2 C 0.349259 6 C 0.349259 10 C 0.349259 14 C 0.349259 Electronic spatial extent (au): = 447.1042 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= -25.8386 YY= -25.8386 ZZ= -25.8386 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= 0.9838 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0903 YYYY= -181.0903 ZZZZ= -181.0903 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9823 XXZZ= -53.9823 YYZZ= -53.9823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130930934307D+02 E-N=-9.116458885362D+02 KE= 2.120110347164D+02 Symmetry A KE= 8.621729043783D+01 Symmetry B1 KE= 4.193124809287D+01 Symmetry B2 KE= 4.193124809287D+01 Symmetry B3 KE= 4.193124809287D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000116421 3 1 0.000000000 -0.000056606 -0.000027048 4 1 0.000049022 0.000028303 -0.000027048 5 1 -0.000049022 0.000028303 -0.000027048 6 6 0.000000000 -0.000109763 -0.000038807 7 1 0.000049022 0.000034936 -0.000017668 8 1 0.000000000 0.000006633 0.000062385 9 1 -0.000049022 0.000034936 -0.000017668 10 6 0.000095057 0.000054881 -0.000038807 11 1 -0.000005744 -0.000003316 0.000062385 12 1 -0.000005744 -0.000059922 -0.000017668 13 1 -0.000054766 0.000024987 -0.000017668 14 6 -0.000095057 0.000054881 -0.000038807 15 1 0.000054766 0.000024987 -0.000017668 16 1 0.000005744 -0.000059922 -0.000017668 17 1 0.000005744 -0.000003316 0.000062385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116421 RMS 0.000044600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062314 RMS 0.000025411 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00245 0.00245 0.00245 0.00245 0.04746 Eigenvalues --- 0.04746 0.04746 0.05833 0.05833 0.05833 Eigenvalues --- 0.05833 0.05833 0.05833 0.05833 0.05833 Eigenvalues --- 0.14391 0.14391 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31416 Eigenvalues --- 0.31416 0.31416 0.31416 0.34783 0.34783 Eigenvalues --- 0.34783 0.34783 0.34783 0.34783 0.34783 Eigenvalues --- 0.34783 0.34783 0.34783 0.34783 0.34783 RFO step: Lambda=-1.58394894D-07 EMin= 2.45313627D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006007 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 0.00004 0.00000 0.00011 0.00011 2.85237 R2 2.85225 0.00004 0.00000 0.00011 0.00011 2.85237 R3 2.85225 0.00004 0.00000 0.00011 0.00011 2.85237 R4 2.85225 0.00004 0.00000 0.00011 0.00011 2.85237 R5 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R6 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R7 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R8 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R9 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R10 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R11 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R12 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R13 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R14 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R15 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 R16 2.06029 -0.00006 0.00000 -0.00018 -0.00018 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A8 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A9 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A10 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A11 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A12 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A13 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A14 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A15 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A16 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A17 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A18 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A19 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A20 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A21 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A22 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A23 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A24 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A25 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A26 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A27 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A28 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A29 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 A30 1.92065 0.00001 0.00000 0.00005 0.00005 1.92070 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D21 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-7.919745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5093 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8909 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8909 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8909 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0453 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0453 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0453 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8909 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8909 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8909 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0453 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0453 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0453 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8909 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8909 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8909 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0453 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0453 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0453 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8909 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8909 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8909 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0453 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0453 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0453 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 180.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 180.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 60.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 180.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 180.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509348 3 1 0 0.000000 1.031534 1.862338 4 1 0 -0.893335 -0.515767 1.862338 5 1 0 0.893335 -0.515767 1.862338 6 6 0 0.000000 -1.423027 -0.503116 7 1 0 -0.893335 -1.927751 -0.134509 8 1 0 0.000000 -1.411984 -1.593319 9 1 0 0.893335 -1.927751 -0.134509 10 6 0 1.232378 0.711514 -0.503116 11 1 0 1.222814 0.705992 -1.593319 12 1 0 1.222814 1.737526 -0.134509 13 1 0 2.116149 0.190225 -0.134509 14 6 0 -1.232378 0.711514 -0.503116 15 1 0 -2.116149 0.190225 -0.134509 16 1 0 -1.222814 1.737526 -0.134509 17 1 0 -1.222814 0.705992 -1.593319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509348 0.000000 3 H 2.128935 1.090259 0.000000 4 H 2.128935 1.090259 1.786670 0.000000 5 H 2.128935 1.090259 1.786670 1.786670 0.000000 6 C 1.509348 2.464755 3.408848 2.686362 2.686362 7 H 2.128935 2.686362 3.680056 2.445628 3.028743 8 H 2.128935 3.408848 4.232298 3.680056 3.680056 9 H 2.128935 2.686362 3.680056 3.028743 2.445628 10 C 1.509348 2.464755 2.686362 3.408848 2.686362 11 H 2.128935 3.408848 3.680056 4.232298 3.680056 12 H 2.128935 2.686362 2.445628 3.680056 3.028743 13 H 2.128935 2.686362 3.028743 3.680056 2.445628 14 C 1.509348 2.464755 2.686362 2.686362 3.408848 15 H 2.128935 2.686362 3.028743 2.445628 3.680056 16 H 2.128935 2.686362 2.445628 3.028743 3.680056 17 H 2.128935 3.408848 3.680056 3.680056 4.232298 6 7 8 9 10 6 C 0.000000 7 H 1.090259 0.000000 8 H 1.090259 1.786670 0.000000 9 H 1.090259 1.786670 1.786670 0.000000 10 C 2.464755 3.408848 2.686362 2.686362 0.000000 11 H 2.686362 3.680056 2.445628 3.028743 1.090259 12 H 3.408848 4.232298 3.680056 3.680056 1.090259 13 H 2.686362 3.680056 3.028743 2.445628 1.090259 14 C 2.464755 2.686362 2.686362 3.408848 2.464755 15 H 2.686362 2.445628 3.028743 3.680056 3.408848 16 H 3.408848 3.680056 3.680056 4.232298 2.686362 17 H 2.686362 3.028743 2.445628 3.680056 2.686362 11 12 13 14 15 11 H 0.000000 12 H 1.786670 0.000000 13 H 1.786670 1.786670 0.000000 14 C 2.686362 2.686362 3.408848 0.000000 15 H 3.680056 3.680056 4.232298 1.090259 0.000000 16 H 3.028743 2.445628 3.680056 1.090259 1.786670 17 H 2.445628 3.028743 3.680056 1.090259 1.786670 16 17 16 H 0.000000 17 H 1.786670 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871423 0.871423 0.871423 3 1 0 1.496343 1.496343 0.232977 4 1 0 0.232977 1.496343 1.496343 5 1 0 1.496343 0.232977 1.496343 6 6 0 -0.871423 -0.871423 0.871423 7 1 0 -1.496343 -0.232977 1.496343 8 1 0 -1.496343 -1.496343 0.232977 9 1 0 -0.232977 -1.496343 1.496343 10 6 0 0.871423 -0.871423 -0.871423 11 1 0 0.232977 -1.496343 -1.496343 12 1 0 1.496343 -0.232977 -1.496343 13 1 0 1.496343 -1.496343 -0.232977 14 6 0 -0.871423 0.871423 -0.871423 15 1 0 -1.496343 1.496343 -0.232977 16 1 0 -0.232977 1.496343 -1.496343 17 1 0 -1.496343 0.232977 -1.496343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177429 4.6177429 4.6177429 1|1| IMPERIAL COLLEGE-SKCH-135-004|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| RI3717|09-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||NCH34+ optimisation||1,1|N,0.,0.,-0.0000000014|C,-0. 0000000018,0.0000000016,1.50934817|H,-0.0000000016,1.03153423,1.862337 65|H,-0.8933348489,-0.5157671115,1.8623376506|H,0.8933348438,-0.515767 1126,1.8623376527|C,-0.0000000003,-1.4230271034,-0.503116057|H,-0.8933 348474,-1.9277511482,-0.1345093195|H,0.000000001,-1.4119840362,-1.5933 190143|H,0.8933348453,-1.9277511493,-0.1345093174|C,1.2323776224,0.711 5135502,-0.5031160578|H,1.222814046,0.7059920148,-1.5933190151|H,1.222 8140449,1.7375262444,-0.1345093208|H,2.1161488903,0.1902249018,-0.1345 093182|C,-1.2323776203,0.7115135517,-0.5031160607|H,-2.1161488897,0.19 02249044,-0.1345093231|H,-1.2228140424,1.7375262459,-0.1345093237|H,-1 .2228140414,0.7059920164,-1.593319018||Version=EM64W-G09RevD.01|State= 1-A1|HF=-214.1812841|RMSD=7.762e-010|RMSF=4.460e-005|Dipole=0.,0.,0.|Q uadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:18:33 2019.