Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\nch34_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ [N(CH3)4)]+ optimisation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.38651 -1.24457 -0.10847 H 0.0707 -1.77518 -0.98232 H 1.42963 -1.01906 -0.18566 H 0.2155 -1.8495 0.75738 C 0.05614 0.73465 1.20908 H 1.09925 0.96016 1.13189 H -0.50015 1.6447 1.29426 H -0.11487 0.12972 2.07493 C -1.8108 -0.30412 0.1146 H -2.36709 0.60593 0.19979 H -2.12662 -0.83473 -0.75925 H -1.98181 -0.90906 0.98046 N -0.37774 0.00568 0.00856 C -0.1428 0.83677 -1.18098 H 0.90032 1.06227 -1.25817 H -0.45861 0.30615 -2.05483 H -0.69909 1.74681 -1.0958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 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(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4712 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4712 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 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(2,1,13,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,13,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 60.0 estimate D2E/DX2 ! ! D8 D(4,1,13,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 180.0 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,13,9) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,13,14) -60.0 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,13,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,13,14) 60.0 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,13,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,13,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,13,1) 60.0 estimate D2E/DX2 ! ! D26 D(12,9,13,5) -60.0 estimate D2E/DX2 ! ! D27 D(12,9,13,14) -180.0 estimate D2E/DX2 ! ! D28 D(1,13,14,15) -60.0 estimate D2E/DX2 ! ! D29 D(1,13,14,16) 60.0 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 180.0 estimate D2E/DX2 ! ! D31 D(5,13,14,15) 60.0 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 180.0 estimate D2E/DX2 ! ! D33 D(5,13,14,17) -60.0 estimate D2E/DX2 ! ! D34 D(9,13,14,15) 180.0 estimate D2E/DX2 ! ! D35 D(9,13,14,16) -60.0 estimate D2E/DX2 ! ! D36 D(9,13,14,17) 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 6 0 0.386513 -1.244566 -0.108472 2 1 0 0.070698 -1.775178 -0.982321 3 1 0 1.429629 -1.019063 -0.185662 4 1 0 0.215504 -1.849504 0.757384 5 6 0 0.056138 0.734655 1.209078 6 1 0 1.099254 0.960158 1.131888 7 1 0 -0.500153 1.644701 1.294261 8 1 0 -0.114871 0.129717 2.074934 9 6 0 -1.810803 -0.304120 0.114602 10 1 0 -2.367095 0.605926 0.199785 11 1 0 -2.126618 -0.834731 -0.759247 12 1 0 -1.981813 -0.909057 0.980458 13 7 0 -0.377738 0.005684 0.008556 14 6 0 -0.142800 0.836766 -1.180984 15 1 0 0.900316 1.062270 -1.258174 16 1 0 -0.458614 0.306155 -2.054834 17 1 0 -0.699091 1.746812 -1.095801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 3.331921 2.628174 2.628174 0.000000 6 H 2.628174 3.606919 2.400500 2.969085 1.070000 7 H 3.331921 4.147803 3.606919 3.606919 1.070000 8 H 2.628174 3.606919 2.969085 2.400500 1.070000 9 C 2.400500 2.628174 3.331921 2.628174 2.400500 10 H 3.331921 3.606919 4.147803 3.606919 2.628174 11 H 2.628174 2.400500 3.606919 2.969085 3.331921 12 H 2.628174 2.969085 3.606919 2.400500 2.628174 13 N 1.470000 2.086720 2.086720 2.086720 1.470000 14 C 2.400500 2.628174 2.628174 3.331921 2.400500 15 H 2.628174 2.969085 2.400500 3.606919 2.628174 16 H 2.628174 2.400500 2.969085 3.606919 3.331921 17 H 3.331921 3.606919 3.606919 4.147803 2.628174 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.331921 2.628174 2.628174 0.000000 10 H 3.606919 2.400500 2.969085 1.070000 0.000000 11 H 4.147803 3.606919 3.606919 1.070000 1.747303 12 H 3.606919 2.969085 2.400500 1.070000 1.747303 13 N 2.086720 2.086720 2.086720 1.470000 2.086720 14 C 2.628174 2.628174 3.331921 2.400500 2.628174 15 H 2.400500 2.969085 3.606919 3.331921 3.606919 16 H 3.606919 3.606919 4.147803 2.628174 2.969085 17 H 2.969085 2.400500 3.606919 2.628174 2.400500 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 N 2.086720 2.086720 0.000000 14 C 2.628174 3.331921 1.470000 0.000000 15 H 3.606919 4.147803 2.086720 1.070000 0.000000 16 H 2.400500 3.606919 2.086720 1.070000 1.747303 17 H 2.969085 3.606919 2.086720 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 6 0 0.848705 0.848705 0.848705 2 1 0 1.466470 1.466470 0.230940 3 1 0 0.230940 1.466470 1.466470 4 1 0 1.466470 0.230940 1.466470 5 6 0 -0.848705 -0.848705 0.848705 6 1 0 -1.466470 -0.230940 1.466470 7 1 0 -1.466470 -1.466470 0.230940 8 1 0 -0.230940 -1.466470 1.466470 9 6 0 0.848705 -0.848705 -0.848705 10 1 0 0.230940 -1.466470 -1.466470 11 1 0 1.466470 -0.230940 -1.466470 12 1 0 1.466470 -1.466470 -0.230940 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.848705 0.848705 -0.848705 15 1 0 -1.466470 1.466470 -0.230940 16 1 0 -0.230940 1.466470 -1.466470 17 1 0 -1.466470 0.230940 -1.466470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474540 4.8474540 4.8474540 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 218.1374587939 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= 4.88D-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) (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. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.174456333 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -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 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01826 -0.01826 -0.01826 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04654 0.04654 Alpha virt. eigenvalues -- 0.04654 0.29301 0.29301 0.29550 0.29550 Alpha virt. eigenvalues -- 0.29550 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55883 0.55883 0.55883 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71205 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73305 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30451 1.30451 1.30451 1.31206 Alpha virt. eigenvalues -- 1.31206 1.31206 1.61245 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72186 1.72186 Alpha virt. eigenvalues -- 1.72186 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91142 1.91142 1.91142 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.51999 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70554 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27590 Alpha virt. eigenvalues -- 3.27590 3.27590 3.38648 3.38648 4.02693 Alpha virt. eigenvalues -- 4.34127 4.34674 4.34674 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926718 0.394206 0.394206 0.394206 -0.051610 -0.003626 2 H 0.394206 0.498117 -0.023459 -0.023459 0.004622 0.000028 3 H 0.394206 -0.023459 0.498117 -0.023459 -0.003626 0.003419 4 H 0.394206 -0.023459 -0.023459 0.498117 -0.003626 -0.000496 5 C -0.051610 0.004622 -0.003626 -0.003626 4.926718 0.394206 6 H -0.003626 0.000028 0.003419 -0.000496 0.394206 0.498117 7 H 0.004622 -0.000246 0.000028 0.000028 0.394206 -0.023459 8 H -0.003626 0.000028 -0.000496 0.003419 0.394206 -0.023459 9 C -0.051610 -0.003626 0.004622 -0.003626 -0.051610 0.004622 10 H 0.004622 0.000028 -0.000246 0.000028 -0.003626 0.000028 11 H -0.003626 0.003419 0.000028 -0.000496 0.004622 -0.000246 12 H -0.003626 -0.000496 0.000028 0.003419 -0.003626 0.000028 13 N 0.253277 -0.029898 -0.029898 -0.029898 0.253277 -0.029898 14 C -0.051610 -0.003626 -0.003626 0.004622 -0.051610 -0.003626 15 H -0.003626 -0.000496 0.003419 0.000028 -0.003626 0.003419 16 H -0.003626 0.003419 -0.000496 0.000028 0.004622 0.000028 17 H 0.004622 0.000028 0.000028 -0.000246 -0.003626 -0.000496 7 8 9 10 11 12 1 C 0.004622 -0.003626 -0.051610 0.004622 -0.003626 -0.003626 2 H -0.000246 0.000028 -0.003626 0.000028 0.003419 -0.000496 3 H 0.000028 -0.000496 0.004622 -0.000246 0.000028 0.000028 4 H 0.000028 0.003419 -0.003626 0.000028 -0.000496 0.003419 5 C 0.394206 0.394206 -0.051610 -0.003626 0.004622 -0.003626 6 H -0.023459 -0.023459 0.004622 0.000028 -0.000246 0.000028 7 H 0.498117 -0.023459 -0.003626 0.003419 0.000028 -0.000496 8 H -0.023459 0.498117 -0.003626 -0.000496 0.000028 0.003419 9 C -0.003626 -0.003626 4.926718 0.394206 0.394206 0.394206 10 H 0.003419 -0.000496 0.394206 0.498117 -0.023459 -0.023459 11 H 0.000028 0.000028 0.394206 -0.023459 0.498117 -0.023459 12 H -0.000496 0.003419 0.394206 -0.023459 -0.023459 0.498117 13 N -0.029898 -0.029898 0.253277 -0.029898 -0.029898 -0.029898 14 C -0.003626 0.004622 -0.051610 -0.003626 -0.003626 0.004622 15 H -0.000496 0.000028 0.004622 0.000028 0.000028 -0.000246 16 H 0.000028 -0.000246 -0.003626 -0.000496 0.003419 0.000028 17 H 0.003419 0.000028 -0.003626 0.003419 -0.000496 0.000028 13 14 15 16 17 1 C 0.253277 -0.051610 -0.003626 -0.003626 0.004622 2 H -0.029898 -0.003626 -0.000496 0.003419 0.000028 3 H -0.029898 -0.003626 0.003419 -0.000496 0.000028 4 H -0.029898 0.004622 0.000028 0.000028 -0.000246 5 C 0.253277 -0.051610 -0.003626 0.004622 -0.003626 6 H -0.029898 -0.003626 0.003419 0.000028 -0.000496 7 H -0.029898 -0.003626 -0.000496 0.000028 0.003419 8 H -0.029898 0.004622 0.000028 -0.000246 0.000028 9 C 0.253277 -0.051610 0.004622 -0.003626 -0.003626 10 H -0.029898 -0.003626 0.000028 -0.000496 0.003419 11 H -0.029898 -0.003626 0.000028 0.003419 -0.000496 12 H -0.029898 0.004622 -0.000246 0.000028 0.000028 13 N 6.723063 0.253277 -0.029898 -0.029898 -0.029898 14 C 0.253277 4.926718 0.394206 0.394206 0.394206 15 H -0.029898 0.394206 0.498117 -0.023459 -0.023459 16 H -0.029898 0.394206 -0.023459 0.498117 -0.023459 17 H -0.029898 0.394206 -0.023459 -0.023459 0.498117 Mulliken charges: 1 1 C -0.199891 2 H 0.181413 3 H 0.181413 4 H 0.181413 5 C -0.199891 6 H 0.181413 7 H 0.181413 8 H 0.181413 9 C -0.199891 10 H 0.181413 11 H 0.181413 12 H 0.181413 13 N -0.377397 14 C -0.199891 15 H 0.181413 16 H 0.181413 17 H 0.181413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.344349 5 C 0.344349 9 C 0.344349 13 N -0.377397 14 C 0.344349 Electronic spatial extent (au): = 429.7056 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= -25.9620 YY= -25.9620 ZZ= -25.9620 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= 1.0496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.0399 YYYY= -173.0399 ZZZZ= -173.0399 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.7780 XXZZ= -51.7780 YYZZ= -51.7780 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181374587939D+02 E-N=-9.219251980257D+02 KE= 2.126139028164D+02 Symmetry A KE= 8.630347953091D+01 Symmetry B1 KE= 4.210347442851D+01 Symmetry B2 KE= 4.210347442851D+01 Symmetry B3 KE= 4.210347442851D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005289627 -0.008653382 -0.000809986 2 1 -0.004425565 -0.007191196 -0.012030222 3 1 0.014300280 0.003227948 -0.001052382 4 1 -0.002430172 -0.008215396 0.011942642 5 6 0.003002996 0.005045443 0.008309198 6 1 0.014332134 0.003037112 -0.001179420 7 1 -0.007707444 0.012470003 0.001058059 8 1 -0.002398317 -0.008406232 0.011815604 9 6 -0.009918705 -0.002144250 0.000733979 10 1 -0.007527434 0.012570161 0.001163588 11 1 -0.004213700 -0.007281874 -0.012051730 12 1 -0.002218307 -0.008306073 0.011921133 13 7 0.000000000 0.000000000 0.000000000 14 6 0.001626082 0.005752189 -0.008233191 15 1 0.014351316 0.003027266 -0.000948971 16 1 -0.004374528 -0.007391878 -0.011926810 17 1 -0.007688263 0.012460157 0.001288508 ------------------------------------------------------------------- Cartesian Forces: Max 0.014351316 RMS 0.007677789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024493564 RMS 0.007802645 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 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=-1.32016586D-02 EMin= 7.65814508D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03581098 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R2 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R3 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R4 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R5 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R6 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R7 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R8 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R9 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R10 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R11 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R12 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R13 2.77790 0.02449 0.00000 0.06609 0.06609 2.84399 R14 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R15 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R16 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 A1 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A2 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A3 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A4 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A5 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A6 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A7 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A8 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A9 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A10 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A11 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A12 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A13 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A14 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A15 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A16 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A17 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A18 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A19 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A20 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A21 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A22 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A23 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A24 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A25 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A26 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A27 1.91063 -0.00014 0.00000 -0.00078 -0.00078 1.90985 A28 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A29 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 A30 1.91063 0.00014 0.00000 0.00078 0.00078 1.91141 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.024494 0.000015 NO RMS Force 0.007803 0.000010 NO Maximum Displacement 0.083893 0.000060 NO RMS Displacement 0.035803 0.000040 NO Predicted change in Energy=-6.831387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404696 -1.274312 -0.111256 2 1 0 0.082369 -1.814309 -1.001755 3 1 0 1.467303 -1.043726 -0.189851 4 1 0 0.229945 -1.890058 0.771240 5 6 0 0.066461 0.751998 1.237640 6 1 0 1.129271 0.981369 1.158236 7 1 0 -0.500742 1.679011 1.323717 8 1 0 -0.108087 0.135038 2.119328 9 6 0 -1.844898 -0.311490 0.117125 10 1 0 -2.410955 0.616160 0.203873 11 1 0 -2.165877 -0.852065 -0.773511 12 1 0 -2.018300 -0.927814 0.999484 13 7 0 -0.377738 0.005684 0.008556 14 6 0 -0.137210 0.856539 -1.209286 15 1 0 0.925722 1.085847 -1.287223 16 1 0 -0.459212 0.315264 -2.099126 17 1 0 -0.704291 1.783489 -1.121742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090175 0.000000 3 H 1.090175 1.780739 0.000000 4 H 1.090175 1.780739 1.780739 0.000000 5 C 2.457612 3.406036 2.687883 2.687883 0.000000 6 H 2.687883 3.684751 2.456138 3.033751 1.090175 7 H 3.406036 4.236877 3.684751 3.684751 1.090175 8 H 2.687883 3.684751 3.033751 2.456138 1.090175 9 C 2.457612 2.687883 3.406036 2.687883 2.457612 10 H 3.406036 3.684751 4.236877 3.684751 2.687883 11 H 2.687883 2.456138 3.684751 3.033751 3.406036 12 H 2.687883 3.033751 3.684751 2.456138 2.687883 13 N 1.504974 2.131854 2.131854 2.131854 1.504974 14 C 2.457612 2.687883 2.687883 3.406036 2.457612 15 H 2.687883 3.033751 2.456138 3.684751 2.687883 16 H 2.687883 2.456138 3.033751 3.684751 3.406036 17 H 3.406036 3.684751 3.684751 4.236877 2.687883 6 7 8 9 10 6 H 0.000000 7 H 1.780739 0.000000 8 H 1.780739 1.780739 0.000000 9 C 3.406036 2.687883 2.687883 0.000000 10 H 3.684751 2.456138 3.033751 1.090175 0.000000 11 H 4.236877 3.684751 3.684751 1.090175 1.780739 12 H 3.684751 3.033751 2.456138 1.090175 1.780739 13 N 2.131854 2.131854 2.131854 1.504974 2.131854 14 C 2.687883 2.687883 3.406036 2.457612 2.687883 15 H 2.456138 3.033751 3.684751 3.406036 3.684751 16 H 3.684751 3.684751 4.236877 2.687883 3.033751 17 H 3.033751 2.456138 3.684751 2.687883 2.456138 11 12 13 14 15 11 H 0.000000 12 H 1.780739 0.000000 13 N 2.131854 2.131854 0.000000 14 C 2.687883 3.406036 1.504974 0.000000 15 H 3.684751 4.236877 2.131854 1.090175 0.000000 16 H 2.456138 3.684751 2.131854 1.090175 1.780739 17 H 3.033751 3.684751 2.131854 1.090175 1.780739 16 17 16 H 0.000000 17 H 1.780739 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868897 0.868897 0.868897 2 1 0 1.497962 1.497962 0.238790 3 1 0 0.238790 1.497962 1.497962 4 1 0 1.497962 0.238790 1.497962 5 6 0 -0.868897 -0.868897 0.868897 6 1 0 -1.497962 -0.238790 1.497962 7 1 0 -1.497962 -1.497962 0.238790 8 1 0 -0.238790 -1.497962 1.497962 9 6 0 0.868897 -0.868897 -0.868897 10 1 0 0.238790 -1.497962 -1.497962 11 1 0 1.497962 -0.238790 -1.497962 12 1 0 1.497962 -1.497962 -0.238790 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.868897 0.868897 -0.868897 15 1 0 -1.497962 1.497962 -0.238790 16 1 0 -0.238790 1.497962 -1.497962 17 1 0 -1.497962 0.238790 -1.497962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6313547 4.6313547 4.6313547 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 213.3584208671 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= 5.46D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\nch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181112001 A.U. after 12 cycles NFock= 12 Conv=0.25D-10 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002497384 -0.004085509 -0.000382417 2 1 -0.000893829 0.000868665 -0.000385818 3 1 -0.000123617 0.001297215 0.000065711 4 1 -0.000811756 0.000826539 0.000600208 5 6 0.001417800 0.002382098 0.003923010 6 1 0.000185395 -0.000554023 -0.001166641 7 1 -0.000721114 -0.000166039 -0.001074612 8 1 -0.000502745 -0.001024698 -0.000632144 9 6 -0.004682904 -0.001012362 0.000346532 10 1 0.001025104 0.000805564 -0.000050909 11 1 0.001161401 -0.000010968 -0.000594467 12 1 0.001243474 -0.000053095 0.000391559 13 7 0.000000000 0.000000000 0.000000000 14 6 0.000767720 0.002715773 -0.003887125 15 1 0.000371469 -0.000649531 0.001068871 16 1 -0.000398743 -0.001078081 0.000617342 17 1 -0.000535040 -0.000261548 0.001160900 ------------------------------------------------------------------- Cartesian Forces: Max 0.004682904 RMS 0.001486716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337380 RMS 0.000778750 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= -6.66D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6068D-01 Trust test= 9.74D-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 0.06073 0.06073 0.06073 Eigenvalues --- 0.06073 0.06073 0.06073 0.06073 0.06073 Eigenvalues --- 0.14614 0.14614 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35338 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 0.38481 RFO step: Lambda=-2.92309855D-04 EMin= 7.65814508D-03 Quartic linear search produced a step of 0.03677. Iteration 1 RMS(Cart)= 0.00519777 RMS(Int)= 0.00004433 Iteration 2 RMS(Cart)= 0.00004679 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 ClnCor: largest displacement from symmetrization is 3.23D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R2 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R3 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R4 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R5 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R6 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R7 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R8 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R9 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R10 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R11 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R12 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R13 2.84399 0.00129 0.00243 0.00285 0.00528 2.84927 R14 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R15 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 R16 2.06013 0.00015 0.00140 -0.00009 0.00131 2.06144 A1 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A2 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A3 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A4 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A5 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A6 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A7 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A8 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A9 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A10 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A11 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A12 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A13 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A14 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A15 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A16 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A17 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A18 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A19 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A20 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A21 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A22 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A23 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A24 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A25 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A26 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A27 1.90985 -0.00134 -0.00003 -0.00864 -0.00871 1.90114 A28 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A29 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 A30 1.91141 0.00134 0.00003 0.00863 0.00861 1.92003 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.001337 0.000015 NO RMS Force 0.000779 0.000010 NO Maximum Displacement 0.013301 0.000060 NO RMS Displacement 0.005225 0.000040 NO Predicted change in Energy=-1.527967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406149 -1.276688 -0.111479 2 1 0 0.077400 -1.810100 -1.004445 3 1 0 1.467419 -1.036687 -0.189560 4 1 0 0.225518 -1.886126 0.775060 5 6 0 0.067286 0.753384 1.239922 6 1 0 1.131024 0.978601 1.151999 7 1 0 -0.504974 1.678805 1.318087 8 1 0 -0.110877 0.129162 2.116619 9 6 0 -1.847623 -0.312079 0.117327 10 1 0 -2.405936 0.621100 0.203667 11 1 0 -2.159958 -0.852516 -0.777306 12 1 0 -2.011840 -0.928542 1.002199 13 7 0 -0.377738 0.005684 0.008556 14 6 0 -0.136764 0.858119 -1.211547 15 1 0 0.928461 1.082573 -1.281617 16 1 0 -0.461558 0.309160 -2.096502 17 1 0 -0.707537 1.782777 -1.115529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090868 0.000000 3 H 1.090868 1.787277 0.000000 4 H 1.090868 1.787277 1.787277 0.000000 5 C 2.462175 3.407160 2.684800 2.684800 0.000000 6 H 2.684800 3.679297 2.444244 3.027984 1.090868 7 H 3.407160 4.231521 3.679297 3.679297 1.090868 8 H 2.684800 3.679297 3.027984 2.444244 1.090868 9 C 2.462175 2.684800 3.407160 2.684800 2.462175 10 H 3.407160 3.679297 4.231521 3.679297 2.684800 11 H 2.684800 2.444244 3.679297 3.027984 3.407160 12 H 2.684800 3.027984 3.679297 2.444244 2.684800 13 N 1.507768 2.128472 2.128472 2.128472 1.507768 14 C 2.462175 2.684800 2.684800 3.407160 2.462175 15 H 2.684800 3.027984 2.444244 3.679297 2.684800 16 H 2.684800 2.444244 3.027984 3.679297 3.407160 17 H 3.407160 3.679297 3.679297 4.231521 2.684800 6 7 8 9 10 6 H 0.000000 7 H 1.787277 0.000000 8 H 1.787277 1.787277 0.000000 9 C 3.407160 2.684800 2.684800 0.000000 10 H 3.679297 2.444244 3.027984 1.090868 0.000000 11 H 4.231521 3.679297 3.679297 1.090868 1.787277 12 H 3.679297 3.027984 2.444244 1.090868 1.787277 13 N 2.128472 2.128472 2.128472 1.507768 2.128472 14 C 2.684800 2.684800 3.407160 2.462175 2.684800 15 H 2.444244 3.027984 3.679297 3.407160 3.679297 16 H 3.679297 3.679297 4.231521 2.684800 3.027984 17 H 3.027984 2.444244 3.679297 2.684800 2.444244 11 12 13 14 15 11 H 0.000000 12 H 1.787277 0.000000 13 N 2.128472 2.128472 0.000000 14 C 2.684800 3.407160 1.507768 0.000000 15 H 3.679297 4.231521 2.128472 1.090868 0.000000 16 H 2.444244 3.679297 2.128472 1.090868 1.787277 17 H 3.027984 3.679297 2.128472 1.090868 1.787277 16 17 16 H 0.000000 17 H 1.787277 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870510 0.870510 0.870510 2 1 0 1.496069 1.496069 0.232273 3 1 0 0.232273 1.496069 1.496069 4 1 0 1.496069 0.232273 1.496069 5 6 0 -0.870510 -0.870510 0.870510 6 1 0 -1.496069 -0.232273 1.496069 7 1 0 -1.496069 -1.496069 0.232273 8 1 0 -0.232273 -1.496069 1.496069 9 6 0 0.870510 -0.870510 -0.870510 10 1 0 0.232273 -1.496069 -1.496069 11 1 0 1.496069 -0.232273 -1.496069 12 1 0 1.496069 -1.496069 -0.232273 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.870510 0.870510 -0.870510 15 1 0 -1.496069 1.496069 -0.232273 16 1 0 -0.232273 1.496069 -1.496069 17 1 0 -1.496069 0.232273 -1.496069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248598 4.6248598 4.6248598 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 213.2120975489 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.44D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\nch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274895 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 6 0.000724012 -0.001184422 -0.000110866 2 1 0.000117494 0.000245370 0.000367339 3 1 -0.000450313 -0.000070561 0.000034467 4 1 0.000056989 0.000276426 -0.000359569 5 6 0.000411032 0.000690589 0.001137312 6 1 -0.000444060 -0.000108019 0.000009531 7 1 0.000224226 -0.000394044 -0.000058314 8 1 0.000063242 0.000238967 -0.000384505 9 6 -0.001357611 -0.000293492 0.000100463 10 1 0.000259560 -0.000374384 -0.000037600 11 1 0.000159080 0.000227571 0.000363117 12 1 0.000098576 0.000258627 -0.000363791 13 7 0.000000000 0.000000000 0.000000000 14 6 0.000222568 0.000787324 -0.001126909 15 1 -0.000440295 -0.000109952 0.000054766 16 1 0.000127512 0.000205978 0.000387637 17 1 0.000227991 -0.000395977 -0.000013079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357611 RMS 0.000448631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862055 RMS 0.000258821 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-04 DEPred=-1.53D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3190D-01 Trust test= 1.07D+00 RLast= 4.40D-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 0.06162 0.06162 0.06162 Eigenvalues --- 0.06162 0.06162 0.06162 0.06162 0.06162 Eigenvalues --- 0.14437 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 0.34062 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 0.40700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.53667112D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06096 -0.06096 Iteration 1 RMS(Cart)= 0.00086623 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R2 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R3 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R4 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R5 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R6 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R7 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R8 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R9 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R10 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R11 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R12 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R13 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R14 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R15 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R16 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 A1 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A2 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A3 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A4 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A5 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A6 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A7 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A8 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A9 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A10 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A11 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A12 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A13 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A14 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A15 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A16 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A17 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A18 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A19 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A20 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A21 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A22 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A23 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A24 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A25 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A26 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A27 1.90114 -0.00003 -0.00053 -0.00014 -0.00067 1.90047 A28 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A29 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 A30 1.92003 0.00003 0.00053 0.00014 0.00066 1.92069 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000862 0.000015 NO RMS Force 0.000259 0.000010 NO Maximum Displacement 0.002923 0.000060 NO RMS Displacement 0.000866 0.000040 NO Predicted change in Energy=-8.532965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406974 -1.278038 -0.111605 2 1 0 0.077928 -1.810619 -1.004223 3 1 0 1.467501 -1.037454 -0.189600 4 1 0 0.225998 -1.886621 0.774711 5 6 0 0.067754 0.754171 1.241218 6 1 0 1.130922 0.978931 1.152690 7 1 0 -0.504550 1.678910 1.318725 8 1 0 -0.110580 0.129765 2.117001 9 6 0 -1.849169 -0.312414 0.117441 10 1 0 -2.406548 0.620630 0.203697 11 1 0 -2.160649 -0.852514 -0.776961 12 1 0 -2.012578 -0.928515 1.001974 13 7 0 -0.377738 0.005684 0.008556 14 6 0 -0.136510 0.859016 -1.212831 15 1 0 0.928249 1.082960 -1.282252 16 1 0 -0.461324 0.309795 -2.096875 17 1 0 -0.707224 1.782939 -1.116217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090267 0.000000 3 H 1.090267 1.786703 0.000000 4 H 1.090267 1.786703 1.786703 0.000000 5 C 2.464767 3.408850 2.686346 2.686346 0.000000 6 H 2.686346 3.680036 2.445575 3.028720 1.090267 7 H 3.408850 4.232279 3.680036 3.680036 1.090267 8 H 2.686346 3.680036 3.028720 2.445575 1.090267 9 C 2.464767 2.686346 3.408850 2.686346 2.464767 10 H 3.408850 3.680036 4.232279 3.680036 2.686346 11 H 2.686346 2.445575 3.680036 3.028720 3.408850 12 H 2.686346 3.028720 3.680036 2.445575 2.686346 13 N 1.509355 2.128922 2.128922 2.128922 1.509355 14 C 2.464767 2.686346 2.686346 3.408850 2.464767 15 H 2.686346 3.028720 2.445575 3.680036 2.686346 16 H 2.686346 2.445575 3.028720 3.680036 3.408850 17 H 3.408850 3.680036 3.680036 4.232279 2.686346 6 7 8 9 10 6 H 0.000000 7 H 1.786703 0.000000 8 H 1.786703 1.786703 0.000000 9 C 3.408850 2.686346 2.686346 0.000000 10 H 3.680036 2.445575 3.028720 1.090267 0.000000 11 H 4.232279 3.680036 3.680036 1.090267 1.786703 12 H 3.680036 3.028720 2.445575 1.090267 1.786703 13 N 2.128922 2.128922 2.128922 1.509355 2.128922 14 C 2.686346 2.686346 3.408850 2.464767 2.686346 15 H 2.445575 3.028720 3.680036 3.408850 3.680036 16 H 3.680036 3.680036 4.232279 2.686346 3.028720 17 H 3.028720 2.445575 3.680036 2.686346 2.445575 11 12 13 14 15 11 H 0.000000 12 H 1.786703 0.000000 13 N 2.128922 2.128922 0.000000 14 C 2.686346 3.408850 1.509355 0.000000 15 H 3.680036 4.232279 2.128922 1.090267 0.000000 16 H 2.445575 3.680036 2.128922 1.090267 1.786703 17 H 3.028720 3.680036 2.128922 1.090267 1.786703 16 17 16 H 0.000000 17 H 1.786703 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871427 0.871427 0.871427 2 1 0 1.496336 1.496336 0.232946 3 1 0 0.232946 1.496336 1.496336 4 1 0 1.496336 0.232946 1.496336 5 6 0 -0.871427 -0.871427 0.871427 6 1 0 -1.496336 -0.232946 1.496336 7 1 0 -1.496336 -1.496336 0.232946 8 1 0 -0.232946 -1.496336 1.496336 9 6 0 0.871427 -0.871427 -0.871427 10 1 0 0.232946 -1.496336 -1.496336 11 1 0 1.496336 -0.232946 -1.496336 12 1 0 1.496336 -1.496336 -0.232946 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.871427 0.871427 -0.871427 15 1 0 -1.496336 1.496336 -0.232946 16 1 0 -0.232946 1.496336 -1.496336 17 1 0 -1.496336 0.232946 -1.496336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177335 4.6177335 4.6177335 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 213.0926728311 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\nch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284119 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 6 0.000056260 -0.000092036 -0.000008615 2 1 0.000019188 0.000034840 0.000055384 3 1 -0.000066753 -0.000012978 0.000005002 4 1 0.000010031 0.000039541 -0.000054638 5 6 0.000031939 0.000053663 0.000088375 6 1 -0.000066414 -0.000015009 0.000003650 7 1 0.000034736 -0.000058301 -0.000006619 8 1 0.000010370 0.000037509 -0.000055990 9 6 -0.000105494 -0.000022806 0.000007806 10 1 0.000036652 -0.000057235 -0.000005496 11 1 0.000021443 0.000033875 0.000055155 12 1 0.000012286 0.000038575 -0.000054867 13 7 0.000000000 0.000000000 0.000000000 14 6 0.000017295 0.000061179 -0.000087567 15 1 -0.000066210 -0.000015114 0.000006102 16 1 0.000019732 0.000032704 0.000056485 17 1 0.000034940 -0.000058406 -0.000004166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105494 RMS 0.000044860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068154 RMS 0.000027285 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.22D-06 DEPred=-8.53D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 8.4853D-01 2.3637D-02 Trust test= 1.08D+00 RLast= 7.88D-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 0.06169 0.06169 0.06169 Eigenvalues --- 0.06169 0.06169 0.06169 0.06169 0.06169 Eigenvalues --- 0.14486 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 0.33786 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 0.37559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.03550539D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09509 -0.10039 0.00530 Iteration 1 RMS(Cart)= 0.00006659 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R2 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R3 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R4 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R5 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R6 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R7 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R8 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R9 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R10 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R11 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R12 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R13 2.85227 0.00004 0.00026 -0.00011 0.00015 2.85242 R14 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R15 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 R16 2.06031 -0.00007 -0.00011 -0.00007 -0.00019 2.06012 A1 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A2 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A3 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A4 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A5 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A6 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A7 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A8 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A9 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A10 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A11 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A12 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A13 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A14 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A15 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A16 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A17 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A18 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A19 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A20 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A21 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A22 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A23 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A24 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A25 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A26 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A27 1.90047 0.00000 -0.00002 -0.00002 -0.00004 1.90043 A28 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A29 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 A30 1.92069 0.00000 0.00002 0.00002 0.00004 1.92073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.000149 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-8.886167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407014 -1.278105 -0.111611 2 1 0 0.077970 -1.810605 -1.004156 3 1 0 1.467435 -1.037500 -0.189596 4 1 0 0.226029 -1.886601 0.774640 5 6 0 0.067777 0.754210 1.241282 6 1 0 1.130849 0.978930 1.152722 7 1 0 -0.504497 1.678854 1.318744 8 1 0 -0.110557 0.129829 2.116959 9 6 0 -1.849246 -0.312430 0.117447 10 1 0 -2.406536 0.620551 0.203693 11 1 0 -2.160655 -0.852478 -0.776889 12 1 0 -2.012596 -0.928474 1.001907 13 7 0 -0.377738 0.005684 0.008556 14 6 0 -0.136497 0.859061 -1.212895 15 1 0 0.928171 1.082961 -1.282272 16 1 0 -0.461294 0.309856 -2.096832 17 1 0 -0.707175 1.782885 -1.116250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090167 1.786565 0.000000 4 H 1.090167 1.786565 1.786565 0.000000 5 C 2.464895 3.408867 2.686388 2.686388 0.000000 6 H 2.686388 3.679971 2.445628 3.028681 1.090167 7 H 3.408867 4.232193 3.679971 3.679971 1.090167 8 H 2.686388 3.679971 3.028681 2.445628 1.090167 9 C 2.464895 2.686388 3.408867 2.686388 2.464895 10 H 3.408867 3.679971 4.232193 3.679971 2.686388 11 H 2.686388 2.445628 3.679971 3.028681 3.408867 12 H 2.686388 3.028681 3.679971 2.445628 2.686388 13 N 1.509434 2.128887 2.128887 2.128887 1.509434 14 C 2.464895 2.686388 2.686388 3.408867 2.464895 15 H 2.686388 3.028681 2.445628 3.679971 2.686388 16 H 2.686388 2.445628 3.028681 3.679971 3.408867 17 H 3.408867 3.679971 3.679971 4.232193 2.686388 6 7 8 9 10 6 H 0.000000 7 H 1.786565 0.000000 8 H 1.786565 1.786565 0.000000 9 C 3.408867 2.686388 2.686388 0.000000 10 H 3.679971 2.445628 3.028681 1.090167 0.000000 11 H 4.232193 3.679971 3.679971 1.090167 1.786565 12 H 3.679971 3.028681 2.445628 1.090167 1.786565 13 N 2.128887 2.128887 2.128887 1.509434 2.128887 14 C 2.686388 2.686388 3.408867 2.464895 2.686388 15 H 2.445628 3.028681 3.679971 3.408867 3.679971 16 H 3.679971 3.679971 4.232193 2.686388 3.028681 17 H 3.028681 2.445628 3.679971 2.686388 2.445628 11 12 13 14 15 11 H 0.000000 12 H 1.786565 0.000000 13 N 2.128887 2.128887 0.000000 14 C 2.686388 3.408867 1.509434 0.000000 15 H 3.679971 4.232193 2.128887 1.090167 0.000000 16 H 2.445628 3.679971 2.128887 1.090167 1.786565 17 H 3.028681 3.679971 2.128887 1.090167 1.786565 16 17 16 H 0.000000 17 H 1.786565 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871472 0.871472 0.871472 2 1 0 1.496306 1.496306 0.233014 3 1 0 0.233014 1.496306 1.496306 4 1 0 1.496306 0.233014 1.496306 5 6 0 -0.871472 -0.871472 0.871472 6 1 0 -1.496306 -0.233014 1.496306 7 1 0 -1.496306 -1.496306 0.233014 8 1 0 -0.233014 -1.496306 1.496306 9 6 0 0.871472 -0.871472 -0.871472 10 1 0 0.233014 -1.496306 -1.496306 11 1 0 1.496306 -0.233014 -1.496306 12 1 0 1.496306 -1.496306 -0.233014 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.871472 0.871472 -0.871472 15 1 0 -1.496306 1.496306 -0.233014 16 1 0 -0.233014 1.496306 -1.496306 17 1 0 -1.496306 0.233014 -1.496306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174645 4.6174645 4.6174645 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 213.0905672879 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pk1811\complabyr3\project\nch34_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T1) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181284210 A.U. after 7 cycles NFock= 7 Conv=0.60D-10 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000186 -0.000000304 -0.000000028 2 1 0.000000244 0.000001207 0.000001378 3 1 -0.000001841 0.000000047 0.000000155 4 1 0.000000022 0.000001321 -0.000001292 5 6 0.000000105 0.000000177 0.000000292 6 1 -0.000001737 -0.000000575 -0.000000259 7 1 0.000000717 -0.000001626 -0.000000508 8 1 0.000000126 0.000000699 -0.000001706 9 6 -0.000000348 -0.000000075 0.000000026 10 1 0.000001304 -0.000001299 -0.000000164 11 1 0.000000935 0.000000912 0.000001307 12 1 0.000000713 0.000001026 -0.000001362 13 7 0.000000000 0.000000000 0.000000000 14 6 0.000000057 0.000000202 -0.000000289 15 1 -0.000001674 -0.000000607 0.000000492 16 1 0.000000411 0.000000553 0.000001715 17 1 0.000000780 -0.000001658 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002671 RMS 0.000000940 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.04D-08 DEPred=-8.89D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.44D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06169 0.06169 0.06169 Eigenvalues --- 0.06169 0.06169 0.06169 0.06169 0.06169 Eigenvalues --- 0.14285 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 0.34551 Eigenvalues --- 0.35740 0.35740 0.35740 0.36264 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07024 -0.07698 0.00716 -0.00042 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R2 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R3 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R4 2.85242 0.00000 -0.00001 0.00000 -0.00001 2.85241 R5 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R6 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R7 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R8 2.85242 0.00000 -0.00001 0.00000 -0.00001 2.85241 R9 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R10 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R11 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R12 2.85242 0.00000 -0.00001 0.00000 -0.00001 2.85241 R13 2.85242 0.00000 -0.00001 0.00000 -0.00001 2.85241 R14 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R15 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R16 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 A1 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A2 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A3 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A4 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A5 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A6 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A7 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A8 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A9 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A10 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A11 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A12 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A13 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A14 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A15 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A16 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A17 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A18 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A19 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A20 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A21 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A22 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A23 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A24 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A25 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A26 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A27 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A28 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A29 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A30 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000014 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.010077D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5094 -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(2,1,3) 110.0495 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0495 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8866 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0495 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.8866 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8866 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0495 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0495 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.8866 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0495 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.8866 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.8866 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0495 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0495 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.8866 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0495 -DE/DX = 0.0 ! ! A17 A(11,9,13) 108.8866 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.8866 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4712 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.4712 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4712 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.4712 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4712 -DE/DX = 0.0 ! ! A24 A(9,13,14) 109.4712 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.8866 -DE/DX = 0.0 ! ! A26 A(13,14,16) 108.8866 -DE/DX = 0.0 ! ! A27 A(13,14,17) 108.8866 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0495 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0495 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0495 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 180.0 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) 180.0 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) -60.0 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) 60.0 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 180.0 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) 60.0 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 180.0 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -60.0 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) 180.0 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) -60.0 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407014 -1.278105 -0.111611 2 1 0 0.077970 -1.810605 -1.004156 3 1 0 1.467435 -1.037500 -0.189596 4 1 0 0.226029 -1.886601 0.774640 5 6 0 0.067777 0.754210 1.241282 6 1 0 1.130849 0.978930 1.152722 7 1 0 -0.504497 1.678854 1.318744 8 1 0 -0.110557 0.129829 2.116959 9 6 0 -1.849246 -0.312430 0.117447 10 1 0 -2.406536 0.620551 0.203693 11 1 0 -2.160655 -0.852478 -0.776889 12 1 0 -2.012596 -0.928474 1.001907 13 7 0 -0.377738 0.005684 0.008556 14 6 0 -0.136497 0.859061 -1.212895 15 1 0 0.928171 1.082961 -1.282272 16 1 0 -0.461294 0.309856 -2.096832 17 1 0 -0.707175 1.782885 -1.116250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090167 1.786565 0.000000 4 H 1.090167 1.786565 1.786565 0.000000 5 C 2.464895 3.408867 2.686388 2.686388 0.000000 6 H 2.686388 3.679971 2.445628 3.028681 1.090167 7 H 3.408867 4.232193 3.679971 3.679971 1.090167 8 H 2.686388 3.679971 3.028681 2.445628 1.090167 9 C 2.464895 2.686388 3.408867 2.686388 2.464895 10 H 3.408867 3.679971 4.232193 3.679971 2.686388 11 H 2.686388 2.445628 3.679971 3.028681 3.408867 12 H 2.686388 3.028681 3.679971 2.445628 2.686388 13 N 1.509434 2.128887 2.128887 2.128887 1.509434 14 C 2.464895 2.686388 2.686388 3.408867 2.464895 15 H 2.686388 3.028681 2.445628 3.679971 2.686388 16 H 2.686388 2.445628 3.028681 3.679971 3.408867 17 H 3.408867 3.679971 3.679971 4.232193 2.686388 6 7 8 9 10 6 H 0.000000 7 H 1.786565 0.000000 8 H 1.786565 1.786565 0.000000 9 C 3.408867 2.686388 2.686388 0.000000 10 H 3.679971 2.445628 3.028681 1.090167 0.000000 11 H 4.232193 3.679971 3.679971 1.090167 1.786565 12 H 3.679971 3.028681 2.445628 1.090167 1.786565 13 N 2.128887 2.128887 2.128887 1.509434 2.128887 14 C 2.686388 2.686388 3.408867 2.464895 2.686388 15 H 2.445628 3.028681 3.679971 3.408867 3.679971 16 H 3.679971 3.679971 4.232193 2.686388 3.028681 17 H 3.028681 2.445628 3.679971 2.686388 2.445628 11 12 13 14 15 11 H 0.000000 12 H 1.786565 0.000000 13 N 2.128887 2.128887 0.000000 14 C 2.686388 3.408867 1.509434 0.000000 15 H 3.679971 4.232193 2.128887 1.090167 0.000000 16 H 2.445628 3.679971 2.128887 1.090167 1.786565 17 H 3.028681 3.679971 2.128887 1.090167 1.786565 16 17 16 H 0.000000 17 H 1.786565 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871472 0.871472 0.871472 2 1 0 1.496306 1.496306 0.233014 3 1 0 0.233014 1.496306 1.496306 4 1 0 1.496306 0.233014 1.496306 5 6 0 -0.871472 -0.871472 0.871472 6 1 0 -1.496306 -0.233014 1.496306 7 1 0 -1.496306 -1.496306 0.233014 8 1 0 -0.233014 -1.496306 1.496306 9 6 0 0.871472 -0.871472 -0.871472 10 1 0 0.233014 -1.496306 -1.496306 11 1 0 1.496306 -0.233014 -1.496306 12 1 0 1.496306 -1.496306 -0.233014 13 7 0 0.000000 0.000000 0.000000 14 6 0 -0.871472 0.871472 -0.871472 15 1 0 -1.496306 1.496306 -0.233014 16 1 0 -0.233014 1.496306 -1.496306 17 1 0 -1.496306 0.233014 -1.496306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174645 4.6174645 4.6174645 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90599 1.91316 Alpha virt. eigenvalues -- 1.91316 1.91316 1.92360 1.92360 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40726 2.40726 2.44140 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47230 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71266 2.71266 2.75274 Alpha virt. eigenvalues -- 2.75274 2.75274 2.95985 3.03762 3.03762 Alpha virt. eigenvalues -- 3.03762 3.20522 3.20522 3.20522 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32448 3.32448 3.96322 Alpha virt. eigenvalues -- 4.31130 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928667 0.390122 0.390122 0.390122 -0.045920 -0.002990 2 H 0.390122 0.499900 -0.023035 -0.023035 0.003863 0.000010 3 H 0.390122 -0.023035 0.499900 -0.023035 -0.002990 0.003156 4 H 0.390122 -0.023035 -0.023035 0.499900 -0.002990 -0.000389 5 C -0.045920 0.003863 -0.002990 -0.002990 4.928667 0.390122 6 H -0.002990 0.000010 0.003156 -0.000389 0.390122 0.499900 7 H 0.003863 -0.000192 0.000010 0.000010 0.390122 -0.023035 8 H -0.002990 0.000010 -0.000389 0.003156 0.390122 -0.023035 9 C -0.045920 -0.002990 0.003863 -0.002990 -0.045920 0.003863 10 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 0.000010 11 H -0.002990 0.003156 0.000010 -0.000389 0.003863 -0.000192 12 H -0.002990 -0.000389 0.000010 0.003156 -0.002990 0.000010 13 N 0.240668 -0.028842 -0.028842 -0.028842 0.240668 -0.028842 14 C -0.045920 -0.002990 -0.002990 0.003863 -0.045920 -0.002990 15 H -0.002990 -0.000389 0.003156 0.000010 -0.002990 0.003156 16 H -0.002990 0.003156 -0.000389 0.000010 0.003863 0.000010 17 H 0.003863 0.000010 0.000010 -0.000192 -0.002990 -0.000389 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045920 0.003863 -0.002990 -0.002990 2 H -0.000192 0.000010 -0.002990 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003863 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002990 0.000010 -0.000389 0.003156 5 C 0.390122 0.390122 -0.045920 -0.002990 0.003863 -0.002990 6 H -0.023035 -0.023035 0.003863 0.000010 -0.000192 0.000010 7 H 0.499900 -0.023035 -0.002990 0.003156 0.000010 -0.000389 8 H -0.023035 0.499900 -0.002990 -0.000389 0.000010 0.003156 9 C -0.002990 -0.002990 4.928667 0.390122 0.390122 0.390122 10 H 0.003156 -0.000389 0.390122 0.499900 -0.023035 -0.023035 11 H 0.000010 0.000010 0.390122 -0.023035 0.499900 -0.023035 12 H -0.000389 0.003156 0.390122 -0.023035 -0.023035 0.499900 13 N -0.028842 -0.028842 0.240668 -0.028842 -0.028842 -0.028842 14 C -0.002990 0.003863 -0.045920 -0.002990 -0.002990 0.003863 15 H -0.000389 0.000010 0.003863 0.000010 0.000010 -0.000192 16 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 17 H 0.003156 0.000010 -0.002990 0.003156 -0.000389 0.000010 13 14 15 16 17 1 C 0.240668 -0.045920 -0.002990 -0.002990 0.003863 2 H -0.028842 -0.002990 -0.000389 0.003156 0.000010 3 H -0.028842 -0.002990 0.003156 -0.000389 0.000010 4 H -0.028842 0.003863 0.000010 0.000010 -0.000192 5 C 0.240668 -0.045920 -0.002990 0.003863 -0.002990 6 H -0.028842 -0.002990 0.003156 0.000010 -0.000389 7 H -0.028842 -0.002990 -0.000389 0.000010 0.003156 8 H -0.028842 0.003863 0.000010 -0.000192 0.000010 9 C 0.240668 -0.045920 0.003863 -0.002990 -0.002990 10 H -0.028842 -0.002990 0.000010 -0.000389 0.003156 11 H -0.028842 -0.002990 0.000010 0.003156 -0.000389 12 H -0.028842 0.003863 -0.000192 0.000010 0.000010 13 N 6.780572 0.240668 -0.028842 -0.028842 -0.028842 14 C 0.240668 4.928667 0.390122 0.390122 0.390122 15 H -0.028842 0.390122 0.499900 -0.023035 -0.023035 16 H -0.028842 0.390122 -0.023035 0.499900 -0.023035 17 H -0.028842 0.390122 -0.023035 -0.023035 0.499900 Mulliken charges: 1 1 C -0.195586 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195586 6 H 0.181623 7 H 0.181623 8 H 0.181623 9 C -0.195586 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 N -0.397135 14 C -0.195586 15 H 0.181623 16 H 0.181623 17 H 0.181623 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349284 9 C 0.349284 13 N -0.397135 14 C 0.349284 Electronic spatial extent (au): = 447.1163 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= 0.9843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0922 YYYY= -181.0922 ZZZZ= -181.0922 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9839 XXZZ= -53.9839 YYZZ= -53.9839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130905672879D+02 E-N=-9.116417197893D+02 KE= 2.120120219767D+02 Symmetry A KE= 8.621764714333D+01 Symmetry B1 KE= 4.193145827779D+01 Symmetry B2 KE= 4.193145827779D+01 Symmetry B3 KE= 4.193145827779D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP86|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|PK 1811|18-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int =ultrafine scf=conver=9||[N(CH3)4)]+ optimisation||1,1|C,0.4070144538, -1.2781047363,-0.1116110684|H,0.077969569,-1.8106046344,-1.0041564567| H,1.4674349155,-1.037499865,-0.1895962467|H,0.2260285434,-1.8866006707 ,0.7746398813|C,0.0677771234,0.7542100307,1.2412823617|H,1.1308491906, 0.9789295722,1.152722464|H,-0.5044966079,1.6788539441,1.3187443371|H,- 0.1105571815,0.1298287665,2.116958592|C,-1.8492460113,-0.3124302653,0. 1174466568|H,-2.4065355751,0.6205509063,0.203692951|H,-2.1606551232,-0 .852478235,-0.7768891321|H,-2.0125961487,-0.9284742713,1.0019072059|N, -0.3777379779,0.0056838942,0.0085558574|C,-0.1364974776,0.8590605476,- 1.2128945203|H,0.928171276,1.0829605383,-1.2822716566|H,-0.4612940705, 0.3098557689,-2.0968318666|H,-0.7071745225,1.7828849103,-1.1162497835| |Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=5.957e-011|R MSF=9.019e-007|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N 1),4C3(C1),6SGD(H2)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 13:42:07 2013.