Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106036/Gau-18284.inp" -scrdir="/home/scan-user-1/run/106036/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18285. 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: ES64L-G09RevD.01 24-Apr-2013 15-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813493.cx1b/rwf ---------------------------------------------------------------- # 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; ----------------- Optmiisation NME4 ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.8715 0.8715 0.8715 H 0.233 1.4963 1.4963 H 1.4963 0.233 1.4963 H 1.4963 1.4963 0.233 C -0.8715 -0.8715 0.8715 H -1.4963 -0.233 1.4963 H -1.4963 -1.4963 0.233 H -0.233 -1.4963 1.4963 C 0.8715 -0.8715 -0.8715 H 0.233 -1.4963 -1.4963 H 1.4963 -0.233 -1.4963 H 1.4963 -1.4963 -0.233 C -0.8715 0.8715 -0.8715 H -1.4963 1.4963 -0.233 H -0.233 1.4963 -1.4963 H -1.4963 0.233 -1.4963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 estimate D2E/DX2 ! ! R2 R(1,6) 1.5095 estimate D2E/DX2 ! ! R3 R(1,10) 1.5095 estimate D2E/DX2 ! ! R4 R(1,14) 1.5095 estimate D2E/DX2 ! ! R5 R(2,3) 1.0902 estimate D2E/DX2 ! ! R6 R(2,4) 1.0902 estimate D2E/DX2 ! ! R7 R(2,5) 1.0902 estimate D2E/DX2 ! ! R8 R(6,7) 1.0902 estimate D2E/DX2 ! ! R9 R(6,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,9) 1.0902 estimate D2E/DX2 ! ! R11 R(10,11) 1.0902 estimate D2E/DX2 ! ! R12 R(10,12) 1.0902 estimate D2E/DX2 ! ! R13 R(10,13) 1.0902 estimate D2E/DX2 ! ! R14 R(14,15) 1.0902 estimate D2E/DX2 ! ! R15 R(14,16) 1.0902 estimate D2E/DX2 ! ! R16 R(14,17) 1.0902 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) 108.8833 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8833 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8833 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0527 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0527 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0527 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8833 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8833 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8833 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0527 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0527 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0527 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8833 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.8833 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8833 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0527 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0527 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0527 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.8833 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.8833 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.8833 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0527 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0527 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0527 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0 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) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 180.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 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 0.871500 0.871500 0.871500 3 1 0 0.233000 1.496300 1.496300 4 1 0 1.496300 0.233000 1.496300 5 1 0 1.496300 1.496300 0.233000 6 6 0 -0.871500 -0.871500 0.871500 7 1 0 -1.496300 -0.233000 1.496300 8 1 0 -1.496300 -1.496300 0.233000 9 1 0 -0.233000 -1.496300 1.496300 10 6 0 0.871500 -0.871500 -0.871500 11 1 0 0.233000 -1.496300 -1.496300 12 1 0 1.496300 -0.233000 -1.496300 13 1 0 1.496300 -1.496300 -0.233000 14 6 0 -0.871500 0.871500 -0.871500 15 1 0 -1.496300 1.496300 -0.233000 16 1 0 -0.233000 1.496300 -1.496300 17 1 0 -1.496300 0.233000 -1.496300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509482 0.000000 3 H 2.128877 1.090152 0.000000 4 H 2.128877 1.090152 1.786576 0.000000 5 H 2.128877 1.090152 1.786576 1.786576 0.000000 6 C 1.509482 2.464974 2.686405 2.686405 3.408905 7 H 2.128877 2.686405 2.445600 3.028665 3.679954 8 H 2.128877 3.408905 3.679954 3.679954 4.232176 9 H 2.128877 2.686405 3.028665 2.445600 3.679954 10 C 1.509482 2.464974 3.408905 2.686405 2.686405 11 H 2.128877 3.408905 4.232176 3.679954 3.679954 12 H 2.128877 2.686405 3.679954 3.028665 2.445600 13 H 2.128877 2.686405 3.679954 2.445600 3.028665 14 C 1.509482 2.464974 2.686405 3.408905 2.686405 15 H 2.128877 2.686405 2.445600 3.679954 3.028665 16 H 2.128877 2.686405 3.028665 3.679954 2.445600 17 H 2.128877 3.408905 3.679954 4.232176 3.679954 6 7 8 9 10 6 C 0.000000 7 H 1.090152 0.000000 8 H 1.090152 1.786576 0.000000 9 H 1.090152 1.786576 1.786576 0.000000 10 C 2.464974 3.408905 2.686405 2.686405 0.000000 11 H 2.686405 3.679954 2.445600 3.028665 1.090152 12 H 3.408905 4.232176 3.679954 3.679954 1.090152 13 H 2.686405 3.679954 3.028665 2.445600 1.090152 14 C 2.464974 2.686405 2.686405 3.408905 2.464974 15 H 2.686405 2.445600 3.028665 3.679954 3.408905 16 H 3.408905 3.679954 3.679954 4.232176 2.686405 17 H 2.686405 3.028665 2.445600 3.679954 2.686405 11 12 13 14 15 11 H 0.000000 12 H 1.786576 0.000000 13 H 1.786576 1.786576 0.000000 14 C 2.686405 2.686405 3.408905 0.000000 15 H 3.679954 3.679954 4.232176 1.090152 0.000000 16 H 3.028665 2.445600 3.679954 1.090152 1.786576 17 H 2.445600 3.028665 3.679954 1.090152 1.786576 16 17 16 H 0.000000 17 H 1.786576 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 0.871500 0.871500 0.871500 3 1 0 0.233000 1.496300 1.496300 4 1 0 1.496300 0.233000 1.496300 5 1 0 1.496300 1.496300 0.233000 6 6 0 -0.871500 -0.871500 0.871500 7 1 0 -1.496300 -0.233000 1.496300 8 1 0 -1.496300 -1.496300 0.233000 9 1 0 -0.233000 -1.496300 1.496300 10 6 0 0.871500 -0.871500 -0.871500 11 1 0 0.233000 -1.496300 -1.496300 12 1 0 1.496300 -0.233000 -1.496300 13 1 0 1.496300 -1.496300 -0.233000 14 6 0 -0.871500 0.871500 -0.871500 15 1 0 -1.496300 1.496300 -0.233000 16 1 0 -0.233000 1.496300 -1.496300 17 1 0 -1.496300 0.233000 -1.496300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172807 4.6172807 4.6172807 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 213.0874658171 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-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) = -214.181284200 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 -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19642 -0.92555 -0.92555 -0.92555 -0.80745 Alpha occ. eigenvalues -- -0.69894 -0.69894 -0.69894 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58036 -0.58036 -0.58036 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13304 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01160 -0.01160 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03888 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29165 0.29165 0.29165 0.29678 Alpha virt. eigenvalues -- 0.29678 0.37129 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67965 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77917 0.77917 0.77917 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27497 1.27497 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58816 1.61878 1.61878 Alpha virt. eigenvalues -- 1.61878 1.63910 1.63910 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82223 1.82223 1.82223 1.83657 Alpha virt. eigenvalues -- 1.86853 1.86853 1.86853 1.90599 1.91315 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92356 1.92356 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21828 2.21828 2.21828 Alpha virt. eigenvalues -- 2.40730 2.40730 2.44140 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47223 2.47832 2.47832 2.47832 2.66408 Alpha virt. eigenvalues -- 2.66408 2.66408 2.71267 2.71267 2.75272 Alpha virt. eigenvalues -- 2.75272 2.75272 2.95990 3.03768 3.03768 Alpha virt. eigenvalues -- 3.03768 3.20523 3.20523 3.20523 3.23330 Alpha virt. eigenvalues -- 3.23330 3.23330 3.32445 3.32445 3.96314 Alpha virt. eigenvalues -- 4.31128 4.33173 4.33173 4.33173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780692 0.240653 -0.028844 -0.028844 -0.028844 0.240653 2 C 0.240653 4.928631 0.390125 0.390125 0.390125 -0.045913 3 H -0.028844 0.390125 0.499899 -0.023034 -0.023034 -0.002990 4 H -0.028844 0.390125 -0.023034 0.499899 -0.023034 -0.002990 5 H -0.028844 0.390125 -0.023034 -0.023034 0.499899 0.003862 6 C 0.240653 -0.045913 -0.002990 -0.002990 0.003862 4.928631 7 H -0.028844 -0.002990 0.003157 -0.000389 0.000010 0.390125 8 H -0.028844 0.003862 0.000010 0.000010 -0.000192 0.390125 9 H -0.028844 -0.002990 -0.000389 0.003157 0.000010 0.390125 10 C 0.240653 -0.045913 0.003862 -0.002990 -0.002990 -0.045913 11 H -0.028844 0.003862 -0.000192 0.000010 0.000010 -0.002990 12 H -0.028844 -0.002990 0.000010 -0.000389 0.003157 0.003862 13 H -0.028844 -0.002990 0.000010 0.003157 -0.000389 -0.002990 14 C 0.240653 -0.045913 -0.002990 0.003862 -0.002990 -0.045913 15 H -0.028844 -0.002990 0.003157 0.000010 -0.000389 -0.002990 16 H -0.028844 -0.002990 -0.000389 0.000010 0.003157 0.003862 17 H -0.028844 0.003862 0.000010 -0.000192 0.000010 -0.002990 7 8 9 10 11 12 1 N -0.028844 -0.028844 -0.028844 0.240653 -0.028844 -0.028844 2 C -0.002990 0.003862 -0.002990 -0.045913 0.003862 -0.002990 3 H 0.003157 0.000010 -0.000389 0.003862 -0.000192 0.000010 4 H -0.000389 0.000010 0.003157 -0.002990 0.000010 -0.000389 5 H 0.000010 -0.000192 0.000010 -0.002990 0.000010 0.003157 6 C 0.390125 0.390125 0.390125 -0.045913 -0.002990 0.003862 7 H 0.499899 -0.023034 -0.023034 0.003862 0.000010 -0.000192 8 H -0.023034 0.499899 -0.023034 -0.002990 0.003157 0.000010 9 H -0.023034 -0.023034 0.499899 -0.002990 -0.000389 0.000010 10 C 0.003862 -0.002990 -0.002990 4.928631 0.390125 0.390125 11 H 0.000010 0.003157 -0.000389 0.390125 0.499899 -0.023034 12 H -0.000192 0.000010 0.000010 0.390125 -0.023034 0.499899 13 H 0.000010 -0.000389 0.003157 0.390125 -0.023034 -0.023034 14 C -0.002990 -0.002990 0.003862 -0.045913 -0.002990 -0.002990 15 H 0.003157 -0.000389 0.000010 0.003862 0.000010 0.000010 16 H 0.000010 0.000010 -0.000192 -0.002990 -0.000389 0.003157 17 H -0.000389 0.003157 0.000010 -0.002990 0.003157 -0.000389 13 14 15 16 17 1 N -0.028844 0.240653 -0.028844 -0.028844 -0.028844 2 C -0.002990 -0.045913 -0.002990 -0.002990 0.003862 3 H 0.000010 -0.002990 0.003157 -0.000389 0.000010 4 H 0.003157 0.003862 0.000010 0.000010 -0.000192 5 H -0.000389 -0.002990 -0.000389 0.003157 0.000010 6 C -0.002990 -0.045913 -0.002990 0.003862 -0.002990 7 H 0.000010 -0.002990 0.003157 0.000010 -0.000389 8 H -0.000389 -0.002990 -0.000389 0.000010 0.003157 9 H 0.003157 0.003862 0.000010 -0.000192 0.000010 10 C 0.390125 -0.045913 0.003862 -0.002990 -0.002990 11 H -0.023034 -0.002990 0.000010 -0.000389 0.003157 12 H -0.023034 -0.002990 0.000010 0.003157 -0.000389 13 H 0.499899 0.003862 -0.000192 0.000010 0.000010 14 C 0.003862 4.928631 0.390125 0.390125 0.390125 15 H -0.000192 0.390125 0.499899 -0.023034 -0.023034 16 H 0.000010 0.390125 -0.023034 0.499899 -0.023034 17 H 0.000010 0.390125 -0.023034 -0.023034 0.499899 Mulliken charges: 1 1 N -0.397178 2 C -0.195566 3 H 0.181620 4 H 0.181620 5 H 0.181620 6 C -0.195566 7 H 0.181620 8 H 0.181620 9 H 0.181620 10 C -0.195566 11 H 0.181620 12 H 0.181620 13 H 0.181620 14 C -0.195566 15 H 0.181620 16 H 0.181620 17 H 0.181620 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397178 2 C 0.349295 6 C 0.349295 10 C 0.349295 14 C 0.349295 Electronic spatial extent (au): = 447.1270 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8381 YY= -25.8381 ZZ= -25.8381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0975 YYYY= -181.0975 ZZZZ= -181.0975 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9861 XXZZ= -53.9861 YYZZ= -53.9861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130874658171D+02 E-N=-9.116356726974D+02 KE= 2.120120003114D+02 Symmetry A KE= 8.621771369608D+01 Symmetry B1 KE= 4.193142887177D+01 Symmetry B2 KE= 4.193142887177D+01 Symmetry B3 KE= 4.193142887177D+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 -0.000027255 -0.000027255 -0.000027255 3 1 0.000001016 0.000006581 0.000006581 4 1 0.000006581 0.000001016 0.000006581 5 1 0.000006581 0.000006581 0.000001016 6 6 0.000027255 0.000027255 -0.000027255 7 1 -0.000006581 -0.000001016 0.000006581 8 1 -0.000006581 -0.000006581 0.000001016 9 1 -0.000001016 -0.000006581 0.000006581 10 6 -0.000027255 0.000027255 0.000027255 11 1 0.000001016 -0.000006581 -0.000006581 12 1 0.000006581 -0.000001016 -0.000006581 13 1 0.000006581 -0.000006581 -0.000001016 14 6 0.000027255 -0.000027255 0.000027255 15 1 -0.000006581 0.000006581 -0.000001016 16 1 -0.000001016 0.000006581 -0.000006581 17 1 -0.000006581 0.000001016 -0.000006581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027255 RMS 0.000013979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022651 RMS 0.000006678 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05833 0.05833 0.05833 Eigenvalues --- 0.05833 0.05833 0.05833 0.05833 0.05833 Eigenvalues --- 0.14390 0.14390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31403 Eigenvalues --- 0.31403 0.31403 0.31403 0.34795 0.34795 Eigenvalues --- 0.34795 0.34795 0.34795 0.34795 0.34795 Eigenvalues --- 0.34795 0.34795 0.34795 0.34795 0.34795 RFO step: Lambda=-1.46053427D-08 EMin= 2.43539643D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85251 -0.00002 0.00000 -0.00007 -0.00007 2.85244 R2 2.85251 -0.00002 0.00000 -0.00007 -0.00007 2.85244 R3 2.85251 -0.00002 0.00000 -0.00007 -0.00007 2.85244 R4 2.85251 -0.00002 0.00000 -0.00007 -0.00007 2.85244 R5 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R6 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R7 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R8 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R9 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R10 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R11 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R12 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R13 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R14 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R15 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R16 2.06009 0.00001 0.00000 0.00002 0.00002 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 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A8 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A9 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A10 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A11 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A12 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A13 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A14 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A15 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A16 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A17 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A18 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A19 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A20 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A21 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A22 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A23 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A24 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A25 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A26 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A27 1.90037 0.00001 0.00000 0.00004 0.00004 1.90041 A28 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A29 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 A30 1.92078 -0.00001 0.00000 -0.00004 -0.00004 1.92074 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-7.302671D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5095 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5095 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! 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) 108.8833 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8833 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8833 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0527 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0527 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0527 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8833 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8833 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8833 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0527 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0527 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0527 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8833 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8833 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8833 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0527 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0527 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0527 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8833 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8833 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8833 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0527 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0527 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0527 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -180.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.0 -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) 180.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 180.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 180.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 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 0.871500 0.871500 0.871500 3 1 0 0.233000 1.496300 1.496300 4 1 0 1.496300 0.233000 1.496300 5 1 0 1.496300 1.496300 0.233000 6 6 0 -0.871500 -0.871500 0.871500 7 1 0 -1.496300 -0.233000 1.496300 8 1 0 -1.496300 -1.496300 0.233000 9 1 0 -0.233000 -1.496300 1.496300 10 6 0 0.871500 -0.871500 -0.871500 11 1 0 0.233000 -1.496300 -1.496300 12 1 0 1.496300 -0.233000 -1.496300 13 1 0 1.496300 -1.496300 -0.233000 14 6 0 -0.871500 0.871500 -0.871500 15 1 0 -1.496300 1.496300 -0.233000 16 1 0 -0.233000 1.496300 -1.496300 17 1 0 -1.496300 0.233000 -1.496300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509482 0.000000 3 H 2.128877 1.090152 0.000000 4 H 2.128877 1.090152 1.786576 0.000000 5 H 2.128877 1.090152 1.786576 1.786576 0.000000 6 C 1.509482 2.464974 2.686405 2.686405 3.408905 7 H 2.128877 2.686405 2.445600 3.028665 3.679954 8 H 2.128877 3.408905 3.679954 3.679954 4.232176 9 H 2.128877 2.686405 3.028665 2.445600 3.679954 10 C 1.509482 2.464974 3.408905 2.686405 2.686405 11 H 2.128877 3.408905 4.232176 3.679954 3.679954 12 H 2.128877 2.686405 3.679954 3.028665 2.445600 13 H 2.128877 2.686405 3.679954 2.445600 3.028665 14 C 1.509482 2.464974 2.686405 3.408905 2.686405 15 H 2.128877 2.686405 2.445600 3.679954 3.028665 16 H 2.128877 2.686405 3.028665 3.679954 2.445600 17 H 2.128877 3.408905 3.679954 4.232176 3.679954 6 7 8 9 10 6 C 0.000000 7 H 1.090152 0.000000 8 H 1.090152 1.786576 0.000000 9 H 1.090152 1.786576 1.786576 0.000000 10 C 2.464974 3.408905 2.686405 2.686405 0.000000 11 H 2.686405 3.679954 2.445600 3.028665 1.090152 12 H 3.408905 4.232176 3.679954 3.679954 1.090152 13 H 2.686405 3.679954 3.028665 2.445600 1.090152 14 C 2.464974 2.686405 2.686405 3.408905 2.464974 15 H 2.686405 2.445600 3.028665 3.679954 3.408905 16 H 3.408905 3.679954 3.679954 4.232176 2.686405 17 H 2.686405 3.028665 2.445600 3.679954 2.686405 11 12 13 14 15 11 H 0.000000 12 H 1.786576 0.000000 13 H 1.786576 1.786576 0.000000 14 C 2.686405 2.686405 3.408905 0.000000 15 H 3.679954 3.679954 4.232176 1.090152 0.000000 16 H 3.028665 2.445600 3.679954 1.090152 1.786576 17 H 2.445600 3.028665 3.679954 1.090152 1.786576 16 17 16 H 0.000000 17 H 1.786576 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 0.871500 0.871500 0.871500 3 1 0 0.233000 1.496300 1.496300 4 1 0 1.496300 0.233000 1.496300 5 1 0 1.496300 1.496300 0.233000 6 6 0 -0.871500 -0.871500 0.871500 7 1 0 -1.496300 -0.233000 1.496300 8 1 0 -1.496300 -1.496300 0.233000 9 1 0 -0.233000 -1.496300 1.496300 10 6 0 0.871500 -0.871500 -0.871500 11 1 0 0.233000 -1.496300 -1.496300 12 1 0 1.496300 -0.233000 -1.496300 13 1 0 1.496300 -1.496300 -0.233000 14 6 0 -0.871500 0.871500 -0.871500 15 1 0 -1.496300 1.496300 -0.233000 16 1 0 -0.233000 1.496300 -1.496300 17 1 0 -1.496300 0.233000 -1.496300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172807 4.6172807 4.6172807 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\15 -Feb-2015\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\Optmiisation NME4\\1,1\N,0.,0.,0.\C,0.8715,0.8715,0.8715\H,0. 233,1.4963,1.4963\H,1.4963,0.233,1.4963\H,1.4963,1.4963,0.233\C,-0.871 5,-0.8715,0.8715\H,-1.4963,-0.233,1.4963\H,-1.4963,-1.4963,0.233\H,-0. 233,-1.4963,1.4963\C,0.8715,-0.8715,-0.8715\H,0.233,-1.4963,-1.4963\H, 1.4963,-0.233,-1.4963\H,1.4963,-1.4963,-0.233\C,-0.8715,0.8715,-0.8715 \H,-1.4963,1.4963,-0.233\H,-0.233,1.4963,-1.4963\H,-1.4963,0.233,-1.49 63\\Version=ES64L-G09RevD.01\State=1-A1\HF=-214.1812842\RMSD=7.756e-10 \RMSF=1.398e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O( N1),4C3(C1),6SGD(H2)]\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 24.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Feb 15 20:22:32 2015.