Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69528/Gau-782.inp -scrdir=/home/scan-user-1/run/69528/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 783. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654810.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ Optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0. C 0. 0. 1.47 H 0. 1.00881 1.82667 H -0.87365 -0.5044 1.82667 H 0.87365 -0.5044 1.82667 C 0. -1.38593 -0.49 H -0.87365 -1.89033 -0.13333 H 0. -1.38593 -1.56 H 0.87365 -1.89033 -0.13333 C -1.20025 0.69296 -0.49 H -1.20025 1.70177 -0.13333 H -1.20025 0.69296 -1.56 H -2.0739 0.18856 -0.13333 C 1.20025 0.69296 -0.49 H 1.20025 1.70177 -0.13333 H 2.0739 0.18856 -0.13333 H 1.20025 0.69296 -1.56 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 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) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 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) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 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) 180.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 60.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 60.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 180.0 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 1.470000 3 1 0 0.000000 1.008806 1.826666 4 1 0 -0.873651 -0.504403 1.826666 5 1 0 0.873651 -0.504403 1.826666 6 6 0 0.000000 -1.385929 -0.490000 7 1 0 -0.873651 -1.890332 -0.133333 8 1 0 0.000000 -1.385929 -1.560000 9 1 0 0.873651 -1.890332 -0.133333 10 6 0 -1.200250 0.692965 -0.490000 11 1 0 -1.200250 1.701770 -0.133333 12 1 0 -1.200250 0.692965 -1.560000 13 1 0 -2.073901 0.188562 -0.133333 14 6 0 1.200250 0.692965 -0.490000 15 1 0 1.200250 1.701770 -0.133333 16 1 0 2.073901 0.188562 -0.133333 17 1 0 1.200250 0.692965 -1.560000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 3.331921 2.628174 2.628174 7 H 2.086720 2.628174 3.606919 2.400500 2.969085 8 H 2.086720 3.331921 4.147802 3.606919 3.606919 9 H 2.086720 2.628174 3.606919 2.969085 2.400500 10 C 1.470000 2.400500 2.628174 2.628174 3.331921 11 H 2.086720 2.628174 2.400500 2.969085 3.606919 12 H 2.086720 3.331921 3.606919 3.606919 4.147802 13 H 2.086720 2.628174 2.969085 2.400500 3.606919 14 C 1.470000 2.400500 2.628174 3.331921 2.628174 15 H 2.086720 2.628174 2.400500 3.606919 2.969085 16 H 2.086720 2.628174 2.969085 3.606919 2.400500 17 H 2.086720 3.331921 3.606919 4.147802 3.606919 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628174 2.628174 3.331921 0.000000 11 H 3.331921 3.606919 3.606919 4.147802 1.070000 12 H 2.628174 2.969085 2.400500 3.606919 1.070000 13 H 2.628174 2.400500 2.969085 3.606919 1.070000 14 C 2.400500 3.331921 2.628174 2.628174 2.400500 15 H 3.331921 4.147802 3.606919 3.606919 2.628174 16 H 2.628174 3.606919 2.969085 2.400500 3.331921 17 H 2.628174 3.606919 2.400500 2.969085 2.628174 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628174 2.628174 3.331921 0.000000 15 H 2.400500 2.969085 3.606919 1.070000 0.000000 16 H 3.606919 3.606919 4.147802 1.070000 1.747303 17 H 2.969085 2.400500 3.606919 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.848705 0.848705 0.848705 3 1 0 1.466470 1.466470 0.230940 4 1 0 0.230940 1.466470 1.466470 5 1 0 1.466470 0.230940 1.466470 6 6 0 -0.848705 -0.848705 0.848705 7 1 0 -1.466470 -0.230940 1.466470 8 1 0 -1.466470 -1.466470 0.230940 9 1 0 -0.230940 -1.466470 1.466470 10 6 0 -0.848705 0.848705 -0.848705 11 1 0 -0.230940 1.466470 -1.466470 12 1 0 -1.466470 0.230940 -1.466470 13 1 0 -1.466470 1.466470 -0.230940 14 6 0 0.848705 -0.848705 -0.848705 15 1 0 1.466470 -0.230940 -1.466470 16 1 0 1.466470 -1.466470 -0.230940 17 1 0 0.230940 -1.466470 -1.466470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474540 4.8474540 4.8474540 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374596022 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 36 33 33 33 NBsUse= 135 1.00D-06 NBFU= 36 33 33 33 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=43615516. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174512283 A.U. after 12 cycles Convg = 0.2204D-08 -V/T = 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.65022 -10.40825 -10.40825 -10.40825 -10.40823 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71397 -0.71397 -0.71397 -0.63076 -0.63076 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12787 -0.06100 -0.06100 -0.06100 -0.05373 Alpha virt. eigenvalues -- -0.01827 -0.01827 -0.01827 -0.00774 -0.00774 Alpha virt. eigenvalues -- 0.00506 0.00506 0.00506 0.04654 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29296 0.29296 0.29546 0.29546 Alpha virt. eigenvalues -- 0.29546 0.39330 0.44902 0.44902 0.44902 Alpha virt. eigenvalues -- 0.55878 0.55878 0.55878 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71200 Alpha virt. eigenvalues -- 0.73301 0.73301 0.73301 0.73873 0.74022 Alpha virt. eigenvalues -- 0.74022 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30450 1.30450 1.30450 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31207 1.61242 1.64394 1.64394 Alpha virt. eigenvalues -- 1.64947 1.64947 1.64947 1.72181 1.72181 Alpha virt. eigenvalues -- 1.72181 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91137 1.91137 1.91137 1.92141 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96087 1.96087 2.10460 Alpha virt. eigenvalues -- 2.10460 2.10460 2.23797 2.23797 2.23797 Alpha virt. eigenvalues -- 2.44541 2.44541 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51564 2.51564 2.51564 2.51998 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70554 2.77412 2.77412 2.82423 Alpha virt. eigenvalues -- 2.82423 2.82423 3.02066 3.08736 3.08736 Alpha virt. eigenvalues -- 3.08736 3.24131 3.24131 3.24131 3.27588 Alpha virt. eigenvalues -- 3.27588 3.27588 3.38646 3.38646 4.02677 Alpha virt. eigenvalues -- 4.34126 4.34670 4.34670 4.34670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.723235 0.253272 -0.029893 -0.029893 -0.029893 0.253272 2 C 0.253272 4.926729 0.394200 0.394200 0.394200 -0.051589 3 H -0.029893 0.394200 0.498081 -0.023458 -0.023458 0.004622 4 H -0.029893 0.394200 -0.023458 0.498081 -0.023458 -0.003626 5 H -0.029893 0.394200 -0.023458 -0.023458 0.498081 -0.003626 6 C 0.253272 -0.051589 0.004622 -0.003626 -0.003626 4.926729 7 H -0.029893 -0.003626 0.000028 0.003419 -0.000497 0.394200 8 H -0.029893 0.004622 -0.000246 0.000028 0.000028 0.394200 9 H -0.029893 -0.003626 0.000028 -0.000497 0.003419 0.394200 10 C 0.253272 -0.051589 -0.003626 -0.003626 0.004622 -0.051589 11 H -0.029893 -0.003626 0.003419 -0.000497 0.000028 0.004622 12 H -0.029893 0.004622 0.000028 0.000028 -0.000246 -0.003626 13 H -0.029893 -0.003626 -0.000497 0.003419 0.000028 -0.003626 14 C 0.253272 -0.051589 -0.003626 0.004622 -0.003626 -0.051589 15 H -0.029893 -0.003626 0.003419 0.000028 -0.000497 0.004622 16 H -0.029893 -0.003626 -0.000497 0.000028 0.003419 -0.003626 17 H -0.029893 0.004622 0.000028 -0.000246 0.000028 -0.003626 7 8 9 10 11 12 1 N -0.029893 -0.029893 -0.029893 0.253272 -0.029893 -0.029893 2 C -0.003626 0.004622 -0.003626 -0.051589 -0.003626 0.004622 3 H 0.000028 -0.000246 0.000028 -0.003626 0.003419 0.000028 4 H 0.003419 0.000028 -0.000497 -0.003626 -0.000497 0.000028 5 H -0.000497 0.000028 0.003419 0.004622 0.000028 -0.000246 6 C 0.394200 0.394200 0.394200 -0.051589 0.004622 -0.003626 7 H 0.498081 -0.023458 -0.023458 -0.003626 0.000028 -0.000497 8 H -0.023458 0.498081 -0.023458 -0.003626 0.000028 0.003419 9 H -0.023458 -0.023458 0.498081 0.004622 -0.000246 0.000028 10 C -0.003626 -0.003626 0.004622 4.926729 0.394200 0.394200 11 H 0.000028 0.000028 -0.000246 0.394200 0.498081 -0.023458 12 H -0.000497 0.003419 0.000028 0.394200 -0.023458 0.498081 13 H 0.003419 -0.000497 0.000028 0.394200 -0.023458 -0.023458 14 C 0.004622 -0.003626 -0.003626 -0.051589 -0.003626 -0.003626 15 H -0.000246 0.000028 0.000028 -0.003626 0.003419 -0.000497 16 H 0.000028 -0.000497 0.003419 0.004622 0.000028 0.000028 17 H 0.000028 0.003419 -0.000497 -0.003626 -0.000497 0.003419 13 14 15 16 17 1 N -0.029893 0.253272 -0.029893 -0.029893 -0.029893 2 C -0.003626 -0.051589 -0.003626 -0.003626 0.004622 3 H -0.000497 -0.003626 0.003419 -0.000497 0.000028 4 H 0.003419 0.004622 0.000028 0.000028 -0.000246 5 H 0.000028 -0.003626 -0.000497 0.003419 0.000028 6 C -0.003626 -0.051589 0.004622 -0.003626 -0.003626 7 H 0.003419 0.004622 -0.000246 0.000028 0.000028 8 H -0.000497 -0.003626 0.000028 -0.000497 0.003419 9 H 0.000028 -0.003626 0.000028 0.003419 -0.000497 10 C 0.394200 -0.051589 -0.003626 0.004622 -0.003626 11 H -0.023458 -0.003626 0.003419 0.000028 -0.000497 12 H -0.023458 -0.003626 -0.000497 0.000028 0.003419 13 H 0.498081 0.004622 0.000028 -0.000246 0.000028 14 C 0.004622 4.926729 0.394200 0.394200 0.394200 15 H 0.000028 0.394200 0.498081 -0.023458 -0.023458 16 H -0.000246 0.394200 -0.023458 0.498081 -0.023458 17 H 0.000028 0.394200 -0.023458 -0.023458 0.498081 Mulliken atomic charges: 1 1 N -0.377604 2 C -0.199943 3 H 0.181448 4 H 0.181448 5 H 0.181448 6 C -0.199943 7 H 0.181448 8 H 0.181448 9 H 0.181448 10 C -0.199943 11 H 0.181448 12 H 0.181448 13 H 0.181448 14 C -0.199943 15 H 0.181448 16 H 0.181448 17 H 0.181448 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377604 2 C 0.344401 6 C 0.344401 10 C 0.344401 14 C 0.344401 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 429.7047 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= -25.9616 YY= -25.9616 ZZ= -25.9616 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.0502 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.0379 YYYY= -173.0379 ZZZZ= -173.0379 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.7765 XXZZ= -51.7765 YYZZ= -51.7765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181374596022D+02 E-N=-9.219246791313D+02 KE= 2.126134979673D+02 Symmetry A KE= 8.630334354416D+01 Symmetry B1 KE= 4.210338480772D+01 Symmetry B2 KE= 4.210338480772D+01 Symmetry B3 KE= 4.210338480772D+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 0.010043191 3 1 0.000000000 0.013834815 0.004840927 4 1 -0.011981301 -0.006917407 0.004840927 5 1 0.011981301 -0.006917407 0.004840927 6 6 0.000000000 -0.009468812 -0.003347730 7 1 -0.011981301 -0.006869872 0.004908152 8 1 0.000000000 0.000047535 -0.014657231 9 1 0.011981301 -0.006869872 0.004908152 10 6 -0.008200231 0.004734406 -0.003347730 11 1 0.000041167 0.013811047 0.004908152 12 1 0.000041167 -0.000023768 -0.014657231 13 1 -0.011940134 -0.006941175 0.004908152 14 6 0.008200231 0.004734406 -0.003347730 15 1 -0.000041167 0.013811047 0.004908152 16 1 0.011940134 -0.006941175 0.004908152 17 1 -0.000041167 -0.000023768 -0.014657231 ------------------------------------------------------------------- Cartesian Forces: Max 0.014657231 RMS 0.007645969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024565972 RMS 0.007802451 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 DSYEVD returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 20354006 trying DSYEV. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.32012943D-02 EMin= 7.65814095D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03611872 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02457 0.00000 0.06629 0.06629 2.84418 R2 2.77790 0.02457 0.00000 0.06629 0.06629 2.84418 R3 2.77790 0.02457 0.00000 0.06629 0.06629 2.84418 R4 2.77790 0.02457 0.00000 0.06629 0.06629 2.84418 R5 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R6 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R7 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R8 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R9 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R10 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R11 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R12 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R13 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R14 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R15 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 R16 2.02201 0.01466 0.00000 0.03802 0.03802 2.06003 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A8 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A9 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A10 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A11 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A12 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A13 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A14 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A15 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A16 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A17 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A18 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A19 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A20 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A21 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A22 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A23 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A24 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A25 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A26 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A27 1.91063 -0.00005 0.00000 -0.00028 -0.00028 1.91036 A28 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A29 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 A30 1.91063 0.00005 0.00000 0.00028 0.00028 1.91091 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 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 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.024566 0.000450 NO RMS Force 0.007802 0.000300 NO Maximum Displacement 0.084837 0.001800 NO RMS Displacement 0.036116 0.001200 NO Predicted change in Energy=-6.831172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505077 3 1 0 0.000000 1.027876 1.868165 4 1 0 -0.890167 -0.513938 1.868165 5 1 0 0.890167 -0.513938 1.868165 6 6 0 0.000000 -1.419000 -0.501692 7 1 0 -0.890167 -1.932636 -0.138176 8 1 0 0.000000 -1.418698 -1.591812 9 1 0 0.890167 -1.932636 -0.138176 10 6 0 -1.228890 0.709500 -0.501692 11 1 0 -1.228628 1.737225 -0.138176 12 1 0 -1.228628 0.709349 -1.591812 13 1 0 -2.118795 0.195411 -0.138176 14 6 0 1.228890 0.709500 -0.501692 15 1 0 1.228628 1.737225 -0.138176 16 1 0 2.118795 0.195411 -0.138176 17 1 0 1.228628 0.709349 -1.591812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.505077 0.000000 3 H 2.132269 1.090120 0.000000 4 H 2.132269 1.090120 1.780333 0.000000 5 H 2.132269 1.090120 1.780333 1.780333 0.000000 6 C 1.505077 2.457781 3.406381 2.688449 2.688449 7 H 2.132269 2.688449 3.685435 2.457257 3.034419 8 H 2.132269 3.406381 4.237590 3.685435 3.685435 9 H 2.132269 2.688449 3.685435 3.034419 2.457257 10 C 1.505077 2.457781 2.688449 2.688449 3.406381 11 H 2.132269 2.688449 2.457257 3.034419 3.685435 12 H 2.132269 3.406381 3.685435 3.685435 4.237590 13 H 2.132269 2.688449 3.034419 2.457257 3.685435 14 C 1.505077 2.457781 2.688449 3.406381 2.688449 15 H 2.132269 2.688449 2.457257 3.685435 3.034419 16 H 2.132269 2.688449 3.034419 3.685435 2.457257 17 H 2.132269 3.406381 3.685435 4.237590 3.685435 6 7 8 9 10 6 C 0.000000 7 H 1.090120 0.000000 8 H 1.090120 1.780333 0.000000 9 H 1.090120 1.780333 1.780333 0.000000 10 C 2.457781 2.688449 2.688449 3.406381 0.000000 11 H 3.406381 3.685435 3.685435 4.237590 1.090120 12 H 2.688449 3.034419 2.457257 3.685435 1.090120 13 H 2.688449 2.457257 3.034419 3.685435 1.090120 14 C 2.457781 3.406381 2.688449 2.688449 2.457781 15 H 3.406381 4.237590 3.685435 3.685435 2.688449 16 H 2.688449 3.685435 3.034419 2.457257 3.406381 17 H 2.688449 3.685435 2.457257 3.034419 2.688449 11 12 13 14 15 11 H 0.000000 12 H 1.780333 0.000000 13 H 1.780333 1.780333 0.000000 14 C 2.688449 2.688449 3.406381 0.000000 15 H 2.457257 3.034419 3.685435 1.090120 0.000000 16 H 3.685435 3.685435 4.237590 1.090120 1.780333 17 H 3.034419 2.457257 3.685435 1.090120 1.780333 16 17 16 H 0.000000 17 H 1.780333 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 0.868957 0.868957 0.868957 3 1 0 1.498214 1.498214 0.239329 4 1 0 0.239329 1.498214 1.498214 5 1 0 1.498214 0.239329 1.498214 6 6 0 -0.868957 -0.868957 0.868957 7 1 0 -1.498214 -0.239329 1.498214 8 1 0 -1.498214 -1.498214 0.239329 9 1 0 -0.239329 -1.498214 1.498214 10 6 0 -0.868957 0.868957 -0.868957 11 1 0 -0.239329 1.498214 -1.498214 12 1 0 -1.498214 0.239329 -1.498214 13 1 0 -1.498214 1.498214 -0.239329 14 6 0 0.868957 -0.868957 -0.868957 15 1 0 1.498214 -0.239329 -1.498214 16 1 0 1.498214 -1.498214 -0.239329 17 1 0 0.239329 -1.498214 -1.498214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303272 4.6303272 4.6303272 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3401752486 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 36 33 33 33 NBsUse= 135 1.00D-06 NBFU= 36 33 33 33 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=43615516. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181153450 A.U. after 10 cycles Convg = 0.9593D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.004762535 3 1 0.000000000 0.000584902 -0.001179873 4 1 -0.000506540 -0.000292451 -0.001179873 5 1 0.000506540 -0.000292451 -0.001179873 6 6 0.000000000 -0.004490161 -0.001587512 7 1 -0.000506540 0.001014911 0.000669016 8 1 0.000000000 0.001307362 -0.000158160 9 1 0.000506540 0.001014911 0.000669016 10 6 -0.003888594 0.002245081 -0.001587512 11 1 0.001132209 -0.000068779 0.000669016 12 1 0.001132209 -0.000653681 -0.000158160 13 1 0.000625669 -0.000946132 0.000669016 14 6 0.003888594 0.002245081 -0.001587512 15 1 -0.001132209 -0.000068779 0.000669016 16 1 -0.000625669 -0.000946132 0.000669016 17 1 -0.001132209 -0.000653681 -0.000158160 ------------------------------------------------------------------- Cartesian Forces: Max 0.004762535 RMS 0.001478854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001347350 RMS 0.000779512 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.64D-03 DEPred=-6.83D-03 R= 9.72D-01 SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6064D-01 Trust test= 9.72D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06068 0.06068 0.06068 Eigenvalues --- 0.06068 0.06068 0.06068 0.06068 0.06068 Eigenvalues --- 0.14614 0.14614 0.15723 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35398 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38418 RFO step: Lambda=-2.95631017D-04 EMin= 7.65814095D-03 Quartic linear search produced a step of 0.03436. Iteration 1 RMS(Cart)= 0.00526913 RMS(Int)= 0.00004465 Iteration 2 RMS(Cart)= 0.00004716 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002211 ClnCor: largest displacement from symmetrization is 2.10D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84418 0.00122 0.00228 0.00283 0.00511 2.84930 R2 2.84418 0.00122 0.00228 0.00283 0.00511 2.84930 R3 2.84418 0.00122 0.00228 0.00283 0.00511 2.84930 R4 2.84418 0.00122 0.00228 0.00283 0.00511 2.84930 R5 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R6 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R7 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R8 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R9 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R10 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R11 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R12 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R13 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R14 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R15 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 R16 2.06003 0.00016 0.00131 0.00003 0.00134 2.06137 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 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A8 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A9 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A10 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A11 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A12 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A13 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A14 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A15 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A16 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A17 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A18 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A19 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A20 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A21 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A22 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A23 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A24 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A25 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A26 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A27 1.91036 -0.00135 -0.00001 -0.00869 -0.00874 1.90161 A28 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A29 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 A30 1.91091 0.00135 0.00001 0.00869 0.00865 1.91957 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 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 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.013201 0.001800 NO RMS Displacement 0.005297 0.001200 NO Predicted change in Energy=-1.536602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507782 3 1 0 0.000000 1.031682 1.862101 4 1 0 -0.893463 -0.515841 1.862101 5 1 0 0.893463 -0.515841 1.862101 6 6 0 0.000000 -1.421551 -0.502594 7 1 0 -0.893463 -1.927553 -0.134361 8 1 0 0.000000 -1.411712 -1.593379 9 1 0 0.893463 -1.927553 -0.134361 10 6 0 -1.231099 0.710775 -0.502594 11 1 0 -1.222579 1.737538 -0.134361 12 1 0 -1.222579 0.705856 -1.593379 13 1 0 -2.116041 0.190015 -0.134361 14 6 0 1.231099 0.710775 -0.502594 15 1 0 1.222579 1.737538 -0.134361 16 1 0 2.116041 0.190015 -0.134361 17 1 0 1.222579 0.705856 -1.593379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507782 0.000000 3 H 2.128800 1.090830 0.000000 4 H 2.128800 1.090830 1.786925 0.000000 5 H 2.128800 1.090830 1.786925 1.786925 0.000000 6 C 1.507782 2.462198 3.407365 2.685213 2.685213 7 H 2.128800 2.685213 3.679838 2.445157 3.028514 8 H 2.128800 3.407365 4.232082 3.679838 3.679838 9 H 2.128800 2.685213 3.679838 3.028514 2.445157 10 C 1.507782 2.462198 2.685213 2.685213 3.407365 11 H 2.128800 2.685213 2.445157 3.028514 3.679838 12 H 2.128800 3.407365 3.679838 3.679838 4.232082 13 H 2.128800 2.685213 3.028514 2.445157 3.679838 14 C 1.507782 2.462198 2.685213 3.407365 2.685213 15 H 2.128800 2.685213 2.445157 3.679838 3.028514 16 H 2.128800 2.685213 3.028514 3.679838 2.445157 17 H 2.128800 3.407365 3.679838 4.232082 3.679838 6 7 8 9 10 6 C 0.000000 7 H 1.090830 0.000000 8 H 1.090830 1.786925 0.000000 9 H 1.090830 1.786925 1.786925 0.000000 10 C 2.462198 2.685213 2.685213 3.407365 0.000000 11 H 3.407365 3.679838 3.679838 4.232082 1.090830 12 H 2.685213 3.028514 2.445157 3.679838 1.090830 13 H 2.685213 2.445157 3.028514 3.679838 1.090830 14 C 2.462198 3.407365 2.685213 2.685213 2.462198 15 H 3.407365 4.232082 3.679838 3.679838 2.685213 16 H 2.685213 3.679838 3.028514 2.445157 3.407365 17 H 2.685213 3.679838 2.445157 3.028514 2.685213 11 12 13 14 15 11 H 0.000000 12 H 1.786925 0.000000 13 H 1.786925 1.786925 0.000000 14 C 2.685213 2.685213 3.407365 0.000000 15 H 2.445157 3.028514 3.679838 1.090830 0.000000 16 H 3.679838 3.679838 4.232082 1.090830 1.786925 17 H 3.028514 2.445157 3.679838 1.090830 1.786925 16 17 16 H 0.000000 17 H 1.786925 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 0.870518 0.870518 0.870518 3 1 0 1.496267 1.496267 0.232720 4 1 0 0.232720 1.496267 1.496267 5 1 0 1.496267 0.232720 1.496267 6 6 0 -0.870518 -0.870518 0.870518 7 1 0 -1.496267 -0.232720 1.496267 8 1 0 -1.496267 -1.496267 0.232720 9 1 0 -0.232720 -1.496267 1.496267 10 6 0 -0.870518 0.870518 -0.870518 11 1 0 -0.232720 1.496267 -1.496267 12 1 0 -1.496267 0.232720 -1.496267 13 1 0 -1.496267 1.496267 -0.232720 14 6 0 0.870518 -0.870518 -0.870518 15 1 0 1.496267 -0.232720 -1.496267 16 1 0 1.496267 -1.496267 -0.232720 17 1 0 0.232720 -1.496267 -1.496267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6243280 4.6243280 4.6243280 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2028735147 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 36 33 33 33 NBsUse= 135 1.00D-06 NBFU= 36 33 33 33 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (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) 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. Keep R1 ints in memory in canonical form, NReq=43615516. SCF Done: E(RB3LYP) = -214.181317143 A.U. after 7 cycles Convg = 0.8467D-09 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.001434344 3 1 0.000000000 -0.000432017 -0.000184354 4 1 0.000374138 0.000216008 -0.000184354 5 1 -0.000374138 0.000216008 -0.000184354 6 6 0.000000000 -0.001352312 -0.000478115 7 1 0.000374138 0.000245814 -0.000142203 8 1 0.000000000 0.000029805 0.000468761 9 1 -0.000374138 0.000245814 -0.000142203 10 6 -0.001171137 0.000676156 -0.000478115 11 1 0.000025812 -0.000446920 -0.000142203 12 1 0.000025812 -0.000014903 0.000468761 13 1 0.000399950 0.000201106 -0.000142203 14 6 0.001171137 0.000676156 -0.000478115 15 1 -0.000025812 -0.000446920 -0.000142203 16 1 -0.000399950 0.000201106 -0.000142203 17 1 -0.000025812 -0.000014903 0.000468761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434344 RMS 0.000461814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000881281 RMS 0.000265273 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-04 DEPred=-1.54D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 4.41D-02 DXNew= 8.4853D-01 1.3220D-01 Trust test= 1.07D+00 RLast= 4.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06157 0.06157 0.06157 Eigenvalues --- 0.06157 0.06157 0.06157 0.06157 0.06157 Eigenvalues --- 0.14359 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.34280 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.00186182D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06144 -0.06144 Iteration 1 RMS(Cart)= 0.00086982 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000153 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84930 0.00088 0.00031 0.00275 0.00307 2.85236 R2 2.84930 0.00088 0.00031 0.00275 0.00307 2.85236 R3 2.84930 0.00088 0.00031 0.00275 0.00307 2.85236 R4 2.84930 0.00088 0.00031 0.00275 0.00307 2.85236 R5 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R6 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R7 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R8 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R9 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R10 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R11 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R12 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R13 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R14 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R15 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 R16 2.06137 -0.00047 0.00008 -0.00125 -0.00116 2.06020 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 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A8 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A9 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A10 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A11 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A12 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A13 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A14 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A15 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A16 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A17 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A18 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A19 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A20 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A21 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A22 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A23 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A24 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A25 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A26 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A27 1.90161 -0.00004 -0.00054 -0.00018 -0.00072 1.90089 A28 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A29 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 A30 1.91957 0.00004 0.00053 0.00018 0.00071 1.92027 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 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 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.003067 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-8.982163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509405 3 1 0 0.000000 1.031354 1.862781 4 1 0 -0.893178 -0.515677 1.862781 5 1 0 0.893178 -0.515677 1.862781 6 6 0 0.000000 -1.423081 -0.503135 7 1 0 -0.893178 -1.928139 -0.134742 8 1 0 0.000000 -1.412463 -1.593297 9 1 0 0.893178 -1.928139 -0.134742 10 6 0 -1.232424 0.711540 -0.503135 11 1 0 -1.223228 1.737585 -0.134742 12 1 0 -1.223228 0.706231 -1.593297 13 1 0 -2.116407 0.190554 -0.134742 14 6 0 1.232424 0.711540 -0.503135 15 1 0 1.223228 1.737585 -0.134742 16 1 0 2.116407 0.190554 -0.134742 17 1 0 1.223228 0.706231 -1.593297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509405 0.000000 3 H 2.129236 1.090213 0.000000 4 H 2.129236 1.090213 1.786357 0.000000 5 H 2.129236 1.090213 1.786357 1.786357 0.000000 6 C 1.509405 2.464848 3.409077 2.686766 2.686766 7 H 2.129236 2.686766 3.680553 2.446457 3.029228 8 H 2.129236 3.409077 4.232814 3.680553 3.680553 9 H 2.129236 2.686766 3.680553 3.029228 2.446457 10 C 1.509405 2.464848 2.686766 2.686766 3.409077 11 H 2.129236 2.686766 2.446457 3.029228 3.680553 12 H 2.129236 3.409077 3.680553 3.680553 4.232814 13 H 2.129236 2.686766 3.029228 2.446457 3.680553 14 C 1.509405 2.464848 2.686766 3.409077 2.686766 15 H 2.129236 2.686766 2.446457 3.680553 3.029228 16 H 2.129236 2.686766 3.029228 3.680553 2.446457 17 H 2.129236 3.409077 3.680553 4.232814 3.680553 6 7 8 9 10 6 C 0.000000 7 H 1.090213 0.000000 8 H 1.090213 1.786357 0.000000 9 H 1.090213 1.786357 1.786357 0.000000 10 C 2.464848 2.686766 2.686766 3.409077 0.000000 11 H 3.409077 3.680553 3.680553 4.232814 1.090213 12 H 2.686766 3.029228 2.446457 3.680553 1.090213 13 H 2.686766 2.446457 3.029228 3.680553 1.090213 14 C 2.464848 3.409077 2.686766 2.686766 2.464848 15 H 3.409077 4.232814 3.680553 3.680553 2.686766 16 H 2.686766 3.680553 3.029228 2.446457 3.409077 17 H 2.686766 3.680553 2.446457 3.029228 2.686766 11 12 13 14 15 11 H 0.000000 12 H 1.786357 0.000000 13 H 1.786357 1.786357 0.000000 14 C 2.686766 2.686766 3.409077 0.000000 15 H 2.446457 3.029228 3.680553 1.090213 0.000000 16 H 3.680553 3.680553 4.232814 1.090213 1.786357 17 H 3.029228 2.446457 3.680553 1.090213 1.786357 16 17 16 H 0.000000 17 H 1.786357 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 0.871455 0.871455 0.871455 3 1 0 1.496526 1.496526 0.233381 4 1 0 0.233381 1.496526 1.496526 5 1 0 1.496526 0.233381 1.496526 6 6 0 -0.871455 -0.871455 0.871455 7 1 0 -1.496526 -0.233381 1.496526 8 1 0 -1.496526 -1.496526 0.233381 9 1 0 -0.233381 -1.496526 1.496526 10 6 0 -0.871455 0.871455 -0.871455 11 1 0 -0.233381 1.496526 -1.496526 12 1 0 -1.496526 0.233381 -1.496526 13 1 0 -1.496526 1.496526 -0.233381 14 6 0 0.871455 -0.871455 -0.871455 15 1 0 1.496526 -0.233381 -1.496526 16 1 0 1.496526 -1.496526 -0.233381 17 1 0 0.233381 -1.496526 -1.496526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170759 4.6170759 4.6170759 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0814733047 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 36 33 33 33 NBsUse= 135 1.00D-06 NBFU= 36 33 33 33 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=43615516. SCF Done: E(RB3LYP) = -214.181326899 A.U. after 6 cycles Convg = 0.3510D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000118029 3 1 0.000000000 -0.000067345 -0.000025090 4 1 0.000058323 0.000033673 -0.000025090 5 1 -0.000058323 0.000033673 -0.000025090 6 6 0.000000000 -0.000111278 -0.000039343 7 1 0.000058323 0.000034879 -0.000023383 8 1 0.000000000 0.000001207 0.000071857 9 1 -0.000058323 0.000034879 -0.000023383 10 6 -0.000096370 0.000055639 -0.000039343 11 1 0.000001045 -0.000067948 -0.000023383 12 1 0.000001045 -0.000000603 0.000071857 13 1 0.000059368 0.000033069 -0.000023383 14 6 0.000096370 0.000055639 -0.000039343 15 1 -0.000001045 -0.000067948 -0.000023383 16 1 -0.000059368 0.000033069 -0.000023383 17 1 -0.000001045 -0.000000603 0.000071857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118029 RMS 0.000048040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071842 RMS 0.000029080 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.76D-06 DEPred=-8.98D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 8.13D-03 DXNew= 8.4853D-01 2.4390D-02 Trust test= 1.09D+00 RLast= 8.13D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06165 0.06165 0.06165 Eigenvalues --- 0.06165 0.06165 0.06165 0.06165 0.06165 Eigenvalues --- 0.14404 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.33901 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.18003263D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10159 -0.10740 0.00581 Iteration 1 RMS(Cart)= 0.00007216 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85236 0.00004 0.00028 -0.00011 0.00017 2.85253 R2 2.85236 0.00004 0.00028 -0.00011 0.00017 2.85253 R3 2.85236 0.00004 0.00028 -0.00011 0.00017 2.85253 R4 2.85236 0.00004 0.00028 -0.00011 0.00017 2.85253 R5 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R6 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R7 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R8 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R9 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R10 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R11 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R12 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R13 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R14 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R15 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 R16 2.06020 -0.00007 -0.00013 -0.00007 -0.00020 2.06001 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 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A8 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A9 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A10 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A11 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A12 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A13 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A14 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A15 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A16 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A17 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A18 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A19 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A20 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A21 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A22 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A23 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A24 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A25 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A26 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A27 1.90089 0.00000 -0.00002 -0.00002 -0.00004 1.90085 A28 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A29 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 A30 1.92027 0.00000 0.00002 0.00002 0.00004 1.92032 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 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 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.017053D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0902 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0902 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0902 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0902 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0902 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0902 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0902 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0902 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0902 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0902 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0902 -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) 108.9132 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.9132 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.9132 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0234 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0234 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0234 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.9132 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.9132 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.9132 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0234 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0234 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0234 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.9132 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.9132 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.9132 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0234 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0234 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0234 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.9132 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.9132 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.9132 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0234 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0234 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0234 -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) 60.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -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) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -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) 180.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 180.0 -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 1.509405 3 1 0 0.000000 1.031354 1.862781 4 1 0 -0.893178 -0.515677 1.862781 5 1 0 0.893178 -0.515677 1.862781 6 6 0 0.000000 -1.423081 -0.503135 7 1 0 -0.893178 -1.928139 -0.134742 8 1 0 0.000000 -1.412463 -1.593297 9 1 0 0.893178 -1.928139 -0.134742 10 6 0 -1.232424 0.711540 -0.503135 11 1 0 -1.223228 1.737585 -0.134742 12 1 0 -1.223228 0.706231 -1.593297 13 1 0 -2.116407 0.190554 -0.134742 14 6 0 1.232424 0.711540 -0.503135 15 1 0 1.223228 1.737585 -0.134742 16 1 0 2.116407 0.190554 -0.134742 17 1 0 1.223228 0.706231 -1.593297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509405 0.000000 3 H 2.129236 1.090213 0.000000 4 H 2.129236 1.090213 1.786357 0.000000 5 H 2.129236 1.090213 1.786357 1.786357 0.000000 6 C 1.509405 2.464848 3.409077 2.686766 2.686766 7 H 2.129236 2.686766 3.680553 2.446457 3.029228 8 H 2.129236 3.409077 4.232814 3.680553 3.680553 9 H 2.129236 2.686766 3.680553 3.029228 2.446457 10 C 1.509405 2.464848 2.686766 2.686766 3.409077 11 H 2.129236 2.686766 2.446457 3.029228 3.680553 12 H 2.129236 3.409077 3.680553 3.680553 4.232814 13 H 2.129236 2.686766 3.029228 2.446457 3.680553 14 C 1.509405 2.464848 2.686766 3.409077 2.686766 15 H 2.129236 2.686766 2.446457 3.680553 3.029228 16 H 2.129236 2.686766 3.029228 3.680553 2.446457 17 H 2.129236 3.409077 3.680553 4.232814 3.680553 6 7 8 9 10 6 C 0.000000 7 H 1.090213 0.000000 8 H 1.090213 1.786357 0.000000 9 H 1.090213 1.786357 1.786357 0.000000 10 C 2.464848 2.686766 2.686766 3.409077 0.000000 11 H 3.409077 3.680553 3.680553 4.232814 1.090213 12 H 2.686766 3.029228 2.446457 3.680553 1.090213 13 H 2.686766 2.446457 3.029228 3.680553 1.090213 14 C 2.464848 3.409077 2.686766 2.686766 2.464848 15 H 3.409077 4.232814 3.680553 3.680553 2.686766 16 H 2.686766 3.680553 3.029228 2.446457 3.409077 17 H 2.686766 3.680553 2.446457 3.029228 2.686766 11 12 13 14 15 11 H 0.000000 12 H 1.786357 0.000000 13 H 1.786357 1.786357 0.000000 14 C 2.686766 2.686766 3.409077 0.000000 15 H 2.446457 3.029228 3.680553 1.090213 0.000000 16 H 3.680553 3.680553 4.232814 1.090213 1.786357 17 H 3.029228 2.446457 3.680553 1.090213 1.786357 16 17 16 H 0.000000 17 H 1.786357 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 0.871455 0.871455 0.871455 3 1 0 1.496526 1.496526 0.233381 4 1 0 0.233381 1.496526 1.496526 5 1 0 1.496526 0.233381 1.496526 6 6 0 -0.871455 -0.871455 0.871455 7 1 0 -1.496526 -0.233381 1.496526 8 1 0 -1.496526 -1.496526 0.233381 9 1 0 -0.233381 -1.496526 1.496526 10 6 0 -0.871455 0.871455 -0.871455 11 1 0 -0.233381 1.496526 -1.496526 12 1 0 -1.496526 0.233381 -1.496526 13 1 0 -1.496526 1.496526 -0.233381 14 6 0 0.871455 -0.871455 -0.871455 15 1 0 1.496526 -0.233381 -1.496526 16 1 0 1.496526 -1.496526 -0.233381 17 1 0 0.233381 -1.496526 -1.496526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170759 4.6170759 4.6170759 ********************************************************************** 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 -- -14.64887 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19647 -0.92554 -0.92554 -0.92554 -0.80750 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62241 -0.62241 Alpha occ. eigenvalues -- -0.58029 -0.58029 -0.58029 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13299 -0.06867 -0.06661 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01170 -0.01170 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00422 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29156 0.29156 0.29156 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37128 0.44857 0.44857 0.44857 Alpha virt. eigenvalues -- 0.54813 0.54813 0.54813 0.62492 0.62492 Alpha virt. eigenvalues -- 0.62492 0.67849 0.67849 0.67849 0.67963 Alpha virt. eigenvalues -- 0.72999 0.73122 0.73122 0.73122 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77911 0.77911 0.77911 1.03597 Alpha virt. eigenvalues -- 1.03597 1.27478 1.27478 1.27478 1.30278 Alpha virt. eigenvalues -- 1.30278 1.30278 1.58807 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63872 1.63872 1.69248 1.69248 Alpha virt. eigenvalues -- 1.69248 1.82240 1.82240 1.82240 1.83670 Alpha virt. eigenvalues -- 1.86863 1.86863 1.86863 1.90589 1.91337 Alpha virt. eigenvalues -- 1.91337 1.91337 1.92383 1.92383 2.10495 Alpha virt. eigenvalues -- 2.10495 2.10495 2.21794 2.21794 2.21794 Alpha virt. eigenvalues -- 2.40684 2.40684 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47284 2.47870 2.47870 2.47870 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71253 2.71253 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95958 3.03735 3.03735 Alpha virt. eigenvalues -- 3.03735 3.20528 3.20528 3.20528 3.23312 Alpha virt. eigenvalues -- 3.23312 3.23312 3.32467 3.32467 3.96317 Alpha virt. eigenvalues -- 4.31123 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780080 0.240721 -0.028812 -0.028812 -0.028812 0.240721 2 C 0.240721 4.928767 0.390103 0.390103 0.390103 -0.045902 3 H -0.028812 0.390103 0.499857 -0.023046 -0.023046 0.003860 4 H -0.028812 0.390103 -0.023046 0.499857 -0.023046 -0.002987 5 H -0.028812 0.390103 -0.023046 -0.023046 0.499857 -0.002987 6 C 0.240721 -0.045902 0.003860 -0.002987 -0.002987 4.928767 7 H -0.028812 -0.002987 0.000011 0.003150 -0.000389 0.390103 8 H -0.028812 0.003860 -0.000192 0.000011 0.000011 0.390103 9 H -0.028812 -0.002987 0.000011 -0.000389 0.003150 0.390103 10 C 0.240721 -0.045902 -0.002987 -0.002987 0.003860 -0.045902 11 H -0.028812 -0.002987 0.003150 -0.000389 0.000011 0.003860 12 H -0.028812 0.003860 0.000011 0.000011 -0.000192 -0.002987 13 H -0.028812 -0.002987 -0.000389 0.003150 0.000011 -0.002987 14 C 0.240721 -0.045902 -0.002987 0.003860 -0.002987 -0.045902 15 H -0.028812 -0.002987 0.003150 0.000011 -0.000389 0.003860 16 H -0.028812 -0.002987 -0.000389 0.000011 0.003150 -0.002987 17 H -0.028812 0.003860 0.000011 -0.000192 0.000011 -0.002987 7 8 9 10 11 12 1 N -0.028812 -0.028812 -0.028812 0.240721 -0.028812 -0.028812 2 C -0.002987 0.003860 -0.002987 -0.045902 -0.002987 0.003860 3 H 0.000011 -0.000192 0.000011 -0.002987 0.003150 0.000011 4 H 0.003150 0.000011 -0.000389 -0.002987 -0.000389 0.000011 5 H -0.000389 0.000011 0.003150 0.003860 0.000011 -0.000192 6 C 0.390103 0.390103 0.390103 -0.045902 0.003860 -0.002987 7 H 0.499857 -0.023046 -0.023046 -0.002987 0.000011 -0.000389 8 H -0.023046 0.499857 -0.023046 -0.002987 0.000011 0.003150 9 H -0.023046 -0.023046 0.499857 0.003860 -0.000192 0.000011 10 C -0.002987 -0.002987 0.003860 4.928767 0.390103 0.390103 11 H 0.000011 0.000011 -0.000192 0.390103 0.499857 -0.023046 12 H -0.000389 0.003150 0.000011 0.390103 -0.023046 0.499857 13 H 0.003150 -0.000389 0.000011 0.390103 -0.023046 -0.023046 14 C 0.003860 -0.002987 -0.002987 -0.045902 -0.002987 -0.002987 15 H -0.000192 0.000011 0.000011 -0.002987 0.003150 -0.000389 16 H 0.000011 -0.000389 0.003150 0.003860 0.000011 0.000011 17 H 0.000011 0.003150 -0.000389 -0.002987 -0.000389 0.003150 13 14 15 16 17 1 N -0.028812 0.240721 -0.028812 -0.028812 -0.028812 2 C -0.002987 -0.045902 -0.002987 -0.002987 0.003860 3 H -0.000389 -0.002987 0.003150 -0.000389 0.000011 4 H 0.003150 0.003860 0.000011 0.000011 -0.000192 5 H 0.000011 -0.002987 -0.000389 0.003150 0.000011 6 C -0.002987 -0.045902 0.003860 -0.002987 -0.002987 7 H 0.003150 0.003860 -0.000192 0.000011 0.000011 8 H -0.000389 -0.002987 0.000011 -0.000389 0.003150 9 H 0.000011 -0.002987 0.000011 0.003150 -0.000389 10 C 0.390103 -0.045902 -0.002987 0.003860 -0.002987 11 H -0.023046 -0.002987 0.003150 0.000011 -0.000389 12 H -0.023046 -0.002987 -0.000389 0.000011 0.003150 13 H 0.499857 0.003860 0.000011 -0.000192 0.000011 14 C 0.003860 4.928767 0.390103 0.390103 0.390103 15 H 0.000011 0.390103 0.499857 -0.023046 -0.023046 16 H -0.000192 0.390103 -0.023046 0.499857 -0.023046 17 H 0.000011 0.390103 -0.023046 -0.023046 0.499857 Mulliken atomic charges: 1 1 N -0.397216 2 C -0.195751 3 H 0.181685 4 H 0.181685 5 H 0.181685 6 C -0.195751 7 H 0.181685 8 H 0.181685 9 H 0.181685 10 C -0.195751 11 H 0.181685 12 H 0.181685 13 H 0.181685 14 C -0.195751 15 H 0.181685 16 H 0.181685 17 H 0.181685 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397216 2 C 0.349304 6 C 0.349304 10 C 0.349304 14 C 0.349304 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1649 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= -25.8347 YY= -25.8347 ZZ= -25.8347 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= 0.9955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0928 YYYY= -181.0928 ZZZZ= -181.0928 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9770 XXZZ= -53.9770 YYZZ= -53.9770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130814733047D+02 E-N=-9.116224982723D+02 KE= 2.120105189082D+02 Symmetry A KE= 8.621720128227D+01 Symmetry B1 KE= 4.193110587532D+01 Symmetry B2 KE= 4.193110587532D+01 Symmetry B3 KE= 4.193110587532D+01 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)4]+ Opti misation\\1,1\N,0.,-0.0000000005,-0.0000000007\C,0.,0.0000000003,1.509 4049622\H,0.0000000011,1.0313536671,1.8627813873\H,-0.8931784762,-0.51 56768319,1.8627813881\H,0.8931784749,-0.5156768339,1.8627813881\C,-0.0 000000016,-1.4230806471,-0.5031349876\H,-0.8931784778,-1.9281394129,-0 .1347423483\H,-0.0000000015,-1.4124625813,-1.5932966915\H,0.8931784734 ,-1.9281394149,-0.1347423483\C,-1.2324239906,0.7115403239,-0.503134988 7\H,-1.2232284743,1.7375849575,-0.1347423501\H,-1.2232284754,0.7062312 902,-1.5932966926\H,-2.1164069516,0.1905544586,-0.1347423494\C,1.23242 39923,0.7115403211,-0.5031349886\H,1.2232284782,1.7375849547,-0.134742 35\H,2.116406952,0.1905544538,-0.1347423493\H,1.2232284771,0.706231287 4,-1.5932966925\\Version=EM64L-G09RevC.01\State=1-A1\HF=-214.1813269\R MSD=3.510e-09\RMSF=4.804e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0. ,0.\PG=TD [O(N1),4C3(C1),6SGD(H2)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:06:32 2013.