Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3584. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sc3916\3rdyearlab\project\[N(Me)3]+\sc_n(ch3)3+_631G_a ftersym.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- [n(ch3)4]+ 631G --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50941 H -0.8931 -0.51563 1.86233 H 0.8931 -0.51563 1.86233 H 0. 1.03127 1.86233 C 0. -1.42309 -0.50314 H -0.8931 -1.9277 -0.13463 H 0. -1.41207 -1.59306 H 0.8931 -1.9277 -0.13463 C 1.23243 0.71154 -0.50314 H 1.22289 0.70603 -1.59306 H 1.22289 1.7373 -0.13463 H 2.11599 0.1904 -0.13463 C -1.23243 0.71154 -0.50314 H -2.11599 0.1904 -0.13463 H -1.22289 1.7373 -0.13463 H -1.22289 0.70603 -1.59306 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.09 estimate D2E/DX2 ! ! R6 R(5,7) 1.09 estimate D2E/DX2 ! ! R7 R(5,8) 1.09 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.09 estimate D2E/DX2 ! ! R10 R(9,11) 1.09 estimate D2E/DX2 ! ! R11 R(9,12) 1.09 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.09 estimate D2E/DX2 ! ! R14 R(13,15) 1.09 estimate D2E/DX2 ! ! R15 R(13,16) 1.09 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0441 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0441 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8921 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0441 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8921 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8921 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0441 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0441 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8921 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0441 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8921 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8921 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0441 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0441 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8921 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0441 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8921 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8921 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0441 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0441 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8921 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0441 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8921 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8921 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 180.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -180.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 180.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 180.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 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 0.000000 0.000000 1.509412 2 1 0 -0.893102 -0.515633 1.862333 3 1 0 0.893102 -0.515633 1.862333 4 1 0 0.000000 1.031266 1.862333 5 6 0 0.000000 -1.423087 -0.503137 6 1 0 -0.893102 -1.927702 -0.134634 7 1 0 0.000000 -1.412069 -1.593064 8 1 0 0.893102 -1.927702 -0.134634 9 6 0 1.232429 0.711543 -0.503137 10 1 0 1.222888 0.706035 -1.593064 11 1 0 1.222888 1.737300 -0.134634 12 1 0 2.115990 0.190402 -0.134634 13 6 0 -1.232429 0.711543 -0.503137 14 1 0 -2.115990 0.190402 -0.134634 15 1 0 -1.222888 1.737300 -0.134634 16 1 0 -1.222888 0.706035 -1.593064 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089983 0.000000 3 H 1.089983 1.786204 0.000000 4 H 1.089983 1.786204 1.786204 0.000000 5 C 2.464859 2.686364 2.686364 3.408709 0.000000 6 H 2.686364 2.445776 3.028588 3.679810 1.089983 7 H 3.408709 3.679810 3.679810 4.231980 1.089983 8 H 2.686364 3.028588 2.445776 3.679810 1.089983 9 C 2.464859 3.408709 2.686364 2.686364 2.464859 10 H 3.408709 4.231980 3.679810 3.679810 2.686364 11 H 2.686364 3.679810 3.028588 2.445776 3.408709 12 H 2.686364 3.679810 2.445776 3.028588 2.686364 13 C 2.464859 2.686364 3.408709 2.686364 2.464859 14 H 2.686364 2.445776 3.679810 3.028588 2.686364 15 H 2.686364 3.028588 3.679810 2.445776 3.408709 16 H 3.408709 3.679810 4.231980 3.679810 2.686364 17 N 1.509412 2.128801 2.128801 2.128801 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786204 0.000000 8 H 1.786204 1.786204 0.000000 9 C 3.408709 2.686364 2.686364 0.000000 10 H 3.679810 2.445776 3.028588 1.089983 0.000000 11 H 4.231980 3.679810 3.679810 1.089983 1.786204 12 H 3.679810 3.028588 2.445776 1.089983 1.786204 13 C 2.686364 2.686364 3.408709 2.464859 2.686364 14 H 2.445776 3.028588 3.679810 3.408709 3.679810 15 H 3.679810 3.679810 4.231980 2.686364 3.028588 16 H 3.028588 2.445776 3.679810 2.686364 2.445776 17 N 2.128801 2.128801 2.128801 1.509412 2.128801 11 12 13 14 15 11 H 0.000000 12 H 1.786204 0.000000 13 C 2.686364 3.408709 0.000000 14 H 3.679810 4.231980 1.089983 0.000000 15 H 2.445776 3.679810 1.089983 1.786204 0.000000 16 H 3.028588 3.679810 1.089983 1.786204 1.786204 17 N 2.128801 2.128801 1.509412 2.128801 2.128801 16 17 16 H 0.000000 17 N 2.128801 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 0.871459 -0.871459 0.871459 2 1 0 1.496231 -0.233194 1.496231 3 1 0 0.233194 -1.496231 1.496231 4 1 0 1.496231 -1.496231 0.233194 5 6 0 -0.871459 0.871459 0.871459 6 1 0 -0.233194 1.496231 1.496231 7 1 0 -1.496231 1.496231 0.233194 8 1 0 -1.496231 0.233194 1.496231 9 6 0 -0.871459 -0.871459 -0.871459 10 1 0 -1.496231 -0.233194 -1.496231 11 1 0 -0.233194 -1.496231 -1.496231 12 1 0 -1.496231 -1.496231 -0.233194 13 6 0 0.871459 0.871459 -0.871459 14 1 0 1.496231 1.496231 -0.233194 15 1 0 1.496231 0.233194 -1.496231 16 1 0 0.233194 1.496231 -1.496231 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176792 4.6176792 4.6176792 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 213.1004407170 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181283934 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41430 -10.41430 -10.41430 -10.41428 Alpha occ. eigenvalues -- -1.19647 -0.92560 -0.92560 -0.92560 -0.80752 Alpha occ. eigenvalues -- -0.69900 -0.69900 -0.69900 -0.62251 -0.62251 Alpha occ. eigenvalues -- -0.58039 -0.58039 -0.58039 -0.57936 -0.57936 Alpha occ. eigenvalues -- -0.57936 Alpha virt. eigenvalues -- -0.13300 -0.06860 -0.06658 -0.06658 -0.06658 Alpha virt. eigenvalues -- -0.02628 -0.02628 -0.02628 -0.01156 -0.01156 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00422 0.03893 0.03893 Alpha virt. eigenvalues -- 0.03893 0.29162 0.29162 0.29162 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37133 0.44846 0.44846 0.44846 Alpha virt. eigenvalues -- 0.54829 0.54829 0.54829 0.62482 0.62482 Alpha virt. eigenvalues -- 0.62482 0.67854 0.67854 0.67854 0.67984 Alpha virt. eigenvalues -- 0.73008 0.73124 0.73124 0.73124 0.73834 Alpha virt. eigenvalues -- 0.73834 0.77929 0.77929 0.77929 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27500 1.27500 1.27500 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58822 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63904 1.63904 1.69277 1.69277 Alpha virt. eigenvalues -- 1.69277 1.82238 1.82238 1.82238 1.83666 Alpha virt. eigenvalues -- 1.86883 1.86883 1.86883 1.90597 1.91346 Alpha virt. eigenvalues -- 1.91346 1.91346 1.92385 1.92385 2.10506 Alpha virt. eigenvalues -- 2.10506 2.10506 2.21834 2.21834 2.21834 Alpha virt. eigenvalues -- 2.40742 2.40742 2.44154 2.44154 2.44154 Alpha virt. eigenvalues -- 2.47265 2.47868 2.47868 2.47868 2.66445 Alpha virt. eigenvalues -- 2.66445 2.66445 2.71299 2.71299 2.75312 Alpha virt. eigenvalues -- 2.75312 2.75312 2.96034 3.03806 3.03806 Alpha virt. eigenvalues -- 3.03806 3.20558 3.20558 3.20558 3.23360 Alpha virt. eigenvalues -- 3.23360 3.23360 3.32488 3.32488 3.96326 Alpha virt. eigenvalues -- 4.31134 4.33180 4.33180 4.33180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928537 0.390152 0.390152 0.390152 -0.045919 -0.002990 2 H 0.390152 0.499872 -0.023042 -0.023042 -0.002990 0.003155 3 H 0.390152 -0.023042 0.499872 -0.023042 -0.002990 -0.000389 4 H 0.390152 -0.023042 -0.023042 0.499872 0.003863 0.000010 5 C -0.045919 -0.002990 -0.002990 0.003863 4.928537 0.390152 6 H -0.002990 0.003155 -0.000389 0.000010 0.390152 0.499872 7 H 0.003863 0.000010 0.000010 -0.000192 0.390152 -0.023042 8 H -0.002990 -0.000389 0.003155 0.000010 0.390152 -0.023042 9 C -0.045919 0.003863 -0.002990 -0.002990 -0.045919 0.003863 10 H 0.003863 -0.000192 0.000010 0.000010 -0.002990 0.000010 11 H -0.002990 0.000010 -0.000389 0.003155 0.003863 -0.000192 12 H -0.002990 0.000010 0.003155 -0.000389 -0.002990 0.000010 13 C -0.045919 -0.002990 0.003863 -0.002990 -0.045919 -0.002990 14 H -0.002990 0.003155 0.000010 -0.000389 -0.002990 0.003155 15 H -0.002990 -0.000389 0.000010 0.003155 0.003863 0.000010 16 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 -0.000389 17 N 0.240715 -0.028838 -0.028838 -0.028838 0.240715 -0.028838 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045919 0.003863 -0.002990 -0.002990 2 H 0.000010 -0.000389 0.003863 -0.000192 0.000010 0.000010 3 H 0.000010 0.003155 -0.002990 0.000010 -0.000389 0.003155 4 H -0.000192 0.000010 -0.002990 0.000010 0.003155 -0.000389 5 C 0.390152 0.390152 -0.045919 -0.002990 0.003863 -0.002990 6 H -0.023042 -0.023042 0.003863 0.000010 -0.000192 0.000010 7 H 0.499872 -0.023042 -0.002990 0.003155 0.000010 -0.000389 8 H -0.023042 0.499872 -0.002990 -0.000389 0.000010 0.003155 9 C -0.002990 -0.002990 4.928537 0.390152 0.390152 0.390152 10 H 0.003155 -0.000389 0.390152 0.499872 -0.023042 -0.023042 11 H 0.000010 0.000010 0.390152 -0.023042 0.499872 -0.023042 12 H -0.000389 0.003155 0.390152 -0.023042 -0.023042 0.499872 13 C -0.002990 0.003863 -0.045919 -0.002990 -0.002990 0.003863 14 H -0.000389 0.000010 0.003863 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002990 -0.000389 0.003155 0.000010 16 H 0.003155 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028838 -0.028838 0.240715 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045919 -0.002990 -0.002990 0.003863 0.240715 2 H -0.002990 0.003155 -0.000389 0.000010 -0.028838 3 H 0.003863 0.000010 0.000010 -0.000192 -0.028838 4 H -0.002990 -0.000389 0.003155 0.000010 -0.028838 5 C -0.045919 -0.002990 0.003863 -0.002990 0.240715 6 H -0.002990 0.003155 0.000010 -0.000389 -0.028838 7 H -0.002990 -0.000389 0.000010 0.003155 -0.028838 8 H 0.003863 0.000010 -0.000192 0.000010 -0.028838 9 C -0.045919 0.003863 -0.002990 -0.002990 0.240715 10 H -0.002990 0.000010 -0.000389 0.003155 -0.028838 11 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028838 13 C 4.928537 0.390152 0.390152 0.390152 0.240715 14 H 0.390152 0.499872 -0.023042 -0.023042 -0.028838 15 H 0.390152 -0.023042 0.499872 -0.023042 -0.028838 16 H 0.390152 -0.023042 -0.023042 0.499872 -0.028838 17 N 0.240715 -0.028838 -0.028838 -0.028838 6.780379 Mulliken charges: 1 1 C -0.195603 2 H 0.181633 3 H 0.181633 4 H 0.181633 5 C -0.195603 6 H 0.181633 7 H 0.181633 8 H 0.181633 9 C -0.195603 10 H 0.181633 11 H 0.181633 12 H 0.181633 13 C -0.195603 14 H 0.181633 15 H 0.181633 16 H 0.181633 17 N -0.397181 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349295 5 C 0.349295 9 C 0.349295 13 C 0.349295 17 N -0.397181 Electronic spatial extent (au): = 447.0917 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= -25.8367 YY= -25.8367 ZZ= -25.8367 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= -0.9891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0680 YYYY= -181.0680 ZZZZ= -181.0680 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9766 XXZZ= -53.9766 YYZZ= -53.9766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.131004407170D+02 E-N=-9.116631479077D+02 KE= 2.120149811720D+02 Symmetry A KE= 8.621830764605D+01 Symmetry B1 KE= 4.193222450865D+01 Symmetry B2 KE= 4.193222450865D+01 Symmetry B3 KE= 4.193222450865D+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 0.000000000 0.000000000 -0.000073337 2 1 -0.000106309 -0.000061378 0.000024061 3 1 0.000106309 -0.000061378 0.000024061 4 1 0.000000000 0.000122756 0.000024061 5 6 0.000000000 0.000069143 0.000024446 6 1 -0.000106309 -0.000043144 0.000049847 7 1 0.000000000 0.000018234 -0.000123755 8 1 0.000106309 -0.000043144 0.000049847 9 6 -0.000059880 -0.000034572 0.000024446 10 1 -0.000015791 -0.000009117 -0.000123755 11 1 -0.000015791 0.000113639 0.000049847 12 1 0.000090518 -0.000070495 0.000049847 13 6 0.000059880 -0.000034572 0.000024446 14 1 -0.000090518 -0.000070495 0.000049847 15 1 0.000015791 0.000113639 0.000049847 16 1 0.000015791 -0.000009117 -0.000123755 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123755 RMS 0.000064060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123933 RMS 0.000048366 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31410 Eigenvalues --- 0.31410 0.31410 0.31410 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 Eigenvalues --- 0.34815 0.34815 0.34815 0.34815 0.34815 RFO step: Lambda=-5.76320623D-07 EMin= 2.44475901D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016250 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.24D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R2 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R3 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R4 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 R5 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R6 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R7 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R8 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 R9 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R10 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R11 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R12 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 R13 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R14 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R15 2.05977 0.00012 0.00000 0.00036 0.00036 2.06012 R16 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 A1 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A2 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A3 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A4 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A5 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A6 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A7 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A8 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A9 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A10 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A11 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A12 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A13 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A14 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A15 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A16 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A17 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A18 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A19 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A20 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A21 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A22 1.92063 0.00002 0.00000 0.00011 0.00011 1.92074 A23 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A24 1.90052 -0.00002 0.00000 -0.00011 -0.00011 1.90041 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D26 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 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 0.000124 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.881603D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0001 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.09 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.09 -DE/DX = 0.0001 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.09 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.09 -DE/DX = 0.0001 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0001 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.09 -DE/DX = 0.0001 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0001 ! ! R15 R(13,16) 1.09 -DE/DX = 0.0001 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0441 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0441 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8921 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0441 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8921 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8921 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0441 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0441 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8921 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0441 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8921 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8921 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0441 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0441 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8921 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0441 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8921 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8921 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0441 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0441 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8921 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0441 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8921 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8921 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509412 2 1 0 -0.893102 -0.515633 1.862333 3 1 0 0.893102 -0.515633 1.862333 4 1 0 0.000000 1.031266 1.862333 5 6 0 0.000000 -1.423087 -0.503137 6 1 0 -0.893102 -1.927702 -0.134634 7 1 0 0.000000 -1.412069 -1.593064 8 1 0 0.893102 -1.927702 -0.134634 9 6 0 1.232429 0.711543 -0.503137 10 1 0 1.222888 0.706035 -1.593064 11 1 0 1.222888 1.737300 -0.134634 12 1 0 2.115990 0.190402 -0.134634 13 6 0 -1.232429 0.711543 -0.503137 14 1 0 -2.115990 0.190402 -0.134634 15 1 0 -1.222888 1.737300 -0.134634 16 1 0 -1.222888 0.706035 -1.593064 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089983 0.000000 3 H 1.089983 1.786204 0.000000 4 H 1.089983 1.786204 1.786204 0.000000 5 C 2.464859 2.686364 2.686364 3.408709 0.000000 6 H 2.686364 2.445776 3.028588 3.679810 1.089983 7 H 3.408709 3.679810 3.679810 4.231980 1.089983 8 H 2.686364 3.028588 2.445776 3.679810 1.089983 9 C 2.464859 3.408709 2.686364 2.686364 2.464859 10 H 3.408709 4.231980 3.679810 3.679810 2.686364 11 H 2.686364 3.679810 3.028588 2.445776 3.408709 12 H 2.686364 3.679810 2.445776 3.028588 2.686364 13 C 2.464859 2.686364 3.408709 2.686364 2.464859 14 H 2.686364 2.445776 3.679810 3.028588 2.686364 15 H 2.686364 3.028588 3.679810 2.445776 3.408709 16 H 3.408709 3.679810 4.231980 3.679810 2.686364 17 N 1.509412 2.128801 2.128801 2.128801 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786204 0.000000 8 H 1.786204 1.786204 0.000000 9 C 3.408709 2.686364 2.686364 0.000000 10 H 3.679810 2.445776 3.028588 1.089983 0.000000 11 H 4.231980 3.679810 3.679810 1.089983 1.786204 12 H 3.679810 3.028588 2.445776 1.089983 1.786204 13 C 2.686364 2.686364 3.408709 2.464859 2.686364 14 H 2.445776 3.028588 3.679810 3.408709 3.679810 15 H 3.679810 3.679810 4.231980 2.686364 3.028588 16 H 3.028588 2.445776 3.679810 2.686364 2.445776 17 N 2.128801 2.128801 2.128801 1.509412 2.128801 11 12 13 14 15 11 H 0.000000 12 H 1.786204 0.000000 13 C 2.686364 3.408709 0.000000 14 H 3.679810 4.231980 1.089983 0.000000 15 H 2.445776 3.679810 1.089983 1.786204 0.000000 16 H 3.028588 3.679810 1.089983 1.786204 1.786204 17 N 2.128801 2.128801 1.509412 2.128801 2.128801 16 17 16 H 0.000000 17 N 2.128801 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 0.871459 0.871459 0.871459 2 1 0 0.233194 1.496231 1.496231 3 1 0 1.496231 0.233194 1.496231 4 1 0 1.496231 1.496231 0.233194 5 6 0 -0.871459 -0.871459 0.871459 6 1 0 -1.496231 -0.233194 1.496231 7 1 0 -1.496231 -1.496231 0.233194 8 1 0 -0.233194 -1.496231 1.496231 9 6 0 0.871459 -0.871459 -0.871459 10 1 0 0.233194 -1.496231 -1.496231 11 1 0 1.496231 -0.233194 -1.496231 12 1 0 1.496231 -1.496231 -0.233194 13 6 0 -0.871459 0.871459 -0.871459 14 1 0 -1.496231 1.496231 -0.233194 15 1 0 -0.233194 1.496231 -1.496231 16 1 0 -1.496231 0.233194 -1.496231 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176792 4.6176792 4.6176792 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|SC39 16|10-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||[n(ch3)4]+ 631G||1,1|C,-0.0000000004,0.0000000064,1.5094 115|H,-0.8931021953,-0.5156327808,1.86233298|H,0.8931021907,-0.5156327 87,1.8623329805|H,0.0000000031,1.0312655907,1.8623329751|C,-0.00000000 48,-1.4230868106,-0.5031371628|H,-0.8931021996,-1.9277019644,-0.134634 3962|H,-0.0000000044,-1.4120691808,-1.5930641717|H,0.8931021864,-1.927 7019706,-0.1346343957|C,1.2324293321,0.7115434006,-0.5031371696|H,1.22 2887782,0.7060345803,-1.5930641785|H,1.2228877851,1.7373001682,-0.1346 344079|H,2.1159899728,0.1904017905,-0.1346344025|C,-1.2324293269,0.711 5434091,-0.5031371703|H,-2.1159899714,0.1904018052,-0.1346344037|H,-1. 222887773,1.7373001767,-0.1346344086|H,-1.2228877762,0.7060345887,-1.5 930641791|N,0.,0.0000000014,-0.0000000007||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-214.1812839|RMSD=7.788e-010|RMSF=6.406e-005|Dipole=0.,0., 0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 15:54:03 2018.