Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10008. 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. 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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 17-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\T erm 3\Inorganic comp lab\Project\Nitrogen complex jmol\dkb17_Ncomplex_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- N Complex Final Optimisation ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.54 H -0.87365 -0.5044 1.89667 H 0.87365 -0.5044 1.89667 H 0. 1.00881 1.89667 C 0. -1.45193 -0.51333 H -0.87365 -1.95633 -0.15667 H 0. -1.45193 -1.58333 H 0.87365 -1.95633 -0.15667 C 1.2574 0.72596 -0.51333 H 1.2574 0.72596 -1.58333 H 1.2574 1.73477 -0.15667 H 2.13106 0.22156 -0.15667 C -1.2574 0.72596 -0.51333 H -2.13106 0.22156 -0.15667 H -1.2574 1.73477 -0.15667 H -1.2574 0.72596 -1.58333 N 0. 0. 0. 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(1,17) 1.54 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(5,17) 1.54 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(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 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(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 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(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 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(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 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 1.540000 2 1 0 -0.873651 -0.504403 1.896666 3 1 0 0.873651 -0.504403 1.896666 4 1 0 0.000000 1.008806 1.896666 5 6 0 0.000000 -1.451926 -0.513333 6 1 0 -0.873651 -1.956329 -0.156667 7 1 0 0.000000 -1.451926 -1.583333 8 1 0 0.873651 -1.956329 -0.156667 9 6 0 1.257405 0.725963 -0.513333 10 1 0 1.257404 0.725963 -1.583333 11 1 0 1.257404 1.734769 -0.156667 12 1 0 2.131056 0.221560 -0.156667 13 6 0 -1.257405 0.725963 -0.513333 14 1 0 -2.131056 0.221560 -0.156667 15 1 0 -1.257404 1.734769 -0.156667 16 1 0 -1.257404 0.725963 -1.583333 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 2.514810 2.732977 2.732977 3.444314 0.000000 6 H 2.732977 2.514809 3.062243 3.710992 1.070000 7 H 3.444314 3.710992 3.710992 4.262112 1.070000 8 H 2.732977 3.062243 2.514809 3.710992 1.070000 9 C 2.514810 3.444314 2.732977 2.732977 2.514810 10 H 3.444314 4.262112 3.710992 3.710992 2.732977 11 H 2.732977 3.710992 3.062243 2.514809 3.444314 12 H 2.732977 3.710992 2.514809 3.062243 2.732977 13 C 2.514810 2.732977 3.444314 2.732977 2.514810 14 H 2.732977 2.514809 3.710992 3.062243 2.732977 15 H 2.732977 3.062243 3.710992 2.514809 3.444314 16 H 3.444314 3.710992 4.262112 3.710992 2.732977 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 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 3.444314 2.732977 2.732977 0.000000 10 H 3.710992 2.514809 3.062243 1.070000 0.000000 11 H 4.262112 3.710992 3.710992 1.070000 1.747303 12 H 3.710992 3.062243 2.514809 1.070000 1.747303 13 C 2.732977 2.732977 3.444314 2.514810 2.732977 14 H 2.514809 3.062243 3.710992 3.444314 3.710992 15 H 3.710992 3.710992 4.262112 2.732977 3.062243 16 H 3.062243 2.514809 3.710992 2.732977 2.514809 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732977 3.444314 0.000000 14 H 3.710992 4.262112 1.070000 0.000000 15 H 2.514809 3.710992 1.070000 1.747303 0.000000 16 H 3.062243 3.710992 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 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 0.889119 0.889119 0.889119 2 1 0 0.271354 1.506884 1.506884 3 1 0 1.506884 0.271354 1.506884 4 1 0 1.506884 1.506884 0.271354 5 6 0 -0.889119 -0.889119 0.889119 6 1 0 -1.506884 -0.271354 1.506884 7 1 0 -1.506884 -1.506884 0.271354 8 1 0 -0.271354 -1.506884 1.506884 9 6 0 0.889119 -0.889119 -0.889119 10 1 0 0.271354 -1.506884 -1.506884 11 1 0 1.506884 -0.271354 -1.506884 12 1 0 1.506884 -1.506884 -0.271354 13 6 0 -0.889119 0.889119 -0.889119 14 1 0 -1.506884 1.506884 -0.271354 15 1 0 -0.271354 1.506884 -1.506884 16 1 0 -1.506884 0.271354 -1.506884 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684117 4.4684117 4.4684117 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 210.8242922555 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= 5.60D-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) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (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) = -214.175565544 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0096 ********************************************************************** 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) (E) (E) (T1) (T1) (T1) (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 -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40917 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68890 Alpha virt. eigenvalues -- 0.73890 0.74433 0.74433 0.74433 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25416 1.25416 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56838 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66321 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904571 0.392626 0.392626 0.392626 -0.041129 -0.002404 2 H 0.392626 0.496430 -0.024315 -0.024315 -0.002404 0.002703 3 H 0.392626 -0.024315 0.496430 -0.024315 -0.002404 -0.000330 4 H 0.392626 -0.024315 -0.024315 0.496430 0.003393 0.000004 5 C -0.041129 -0.002404 -0.002404 0.003393 4.904571 0.392626 6 H -0.002404 0.002703 -0.000330 0.000004 0.392626 0.496430 7 H 0.003393 0.000004 0.000004 -0.000165 0.392626 -0.024315 8 H -0.002404 -0.000330 0.002703 0.000004 0.392626 -0.024315 9 C -0.041129 0.003393 -0.002404 -0.002404 -0.041129 0.003393 10 H 0.003393 -0.000165 0.000004 0.000004 -0.002404 0.000004 11 H -0.002404 0.000004 -0.000330 0.002703 0.003393 -0.000165 12 H -0.002404 0.000004 0.002703 -0.000330 -0.002404 0.000004 13 C -0.041129 -0.002404 0.003393 -0.002404 -0.041129 -0.002404 14 H -0.002404 0.002703 0.000004 -0.000330 -0.002404 0.002703 15 H -0.002404 -0.000330 0.000004 0.002703 0.003393 0.000004 16 H 0.003393 0.000004 -0.000165 0.000004 -0.002404 -0.000330 17 N 0.240163 -0.026904 -0.026904 -0.026904 0.240163 -0.026904 7 8 9 10 11 12 1 C 0.003393 -0.002404 -0.041129 0.003393 -0.002404 -0.002404 2 H 0.000004 -0.000330 0.003393 -0.000165 0.000004 0.000004 3 H 0.000004 0.002703 -0.002404 0.000004 -0.000330 0.002703 4 H -0.000165 0.000004 -0.002404 0.000004 0.002703 -0.000330 5 C 0.392626 0.392626 -0.041129 -0.002404 0.003393 -0.002404 6 H -0.024315 -0.024315 0.003393 0.000004 -0.000165 0.000004 7 H 0.496430 -0.024315 -0.002404 0.002703 0.000004 -0.000330 8 H -0.024315 0.496430 -0.002404 -0.000330 0.000004 0.002703 9 C -0.002404 -0.002404 4.904571 0.392626 0.392626 0.392626 10 H 0.002703 -0.000330 0.392626 0.496430 -0.024315 -0.024315 11 H 0.000004 0.000004 0.392626 -0.024315 0.496430 -0.024315 12 H -0.000330 0.002703 0.392626 -0.024315 -0.024315 0.496430 13 C -0.002404 0.003393 -0.041129 -0.002404 -0.002404 0.003393 14 H -0.000330 0.000004 0.003393 0.000004 0.000004 -0.000165 15 H 0.000004 -0.000165 -0.002404 -0.000330 0.002703 0.000004 16 H 0.002703 0.000004 -0.002404 0.002703 -0.000330 0.000004 17 N -0.026904 -0.026904 0.240163 -0.026904 -0.026904 -0.026904 13 14 15 16 17 1 C -0.041129 -0.002404 -0.002404 0.003393 0.240163 2 H -0.002404 0.002703 -0.000330 0.000004 -0.026904 3 H 0.003393 0.000004 0.000004 -0.000165 -0.026904 4 H -0.002404 -0.000330 0.002703 0.000004 -0.026904 5 C -0.041129 -0.002404 0.003393 -0.002404 0.240163 6 H -0.002404 0.002703 0.000004 -0.000330 -0.026904 7 H -0.002404 -0.000330 0.000004 0.002703 -0.026904 8 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 9 C -0.041129 0.003393 -0.002404 -0.002404 0.240163 10 H -0.002404 0.000004 -0.000330 0.002703 -0.026904 11 H -0.002404 0.000004 0.002703 -0.000330 -0.026904 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026904 13 C 4.904571 0.392626 0.392626 0.392626 0.240163 14 H 0.392626 0.496430 -0.024315 -0.024315 -0.026904 15 H 0.392626 -0.024315 0.496430 -0.024315 -0.026904 16 H 0.392626 -0.024315 -0.024315 0.496430 -0.026904 17 N 0.240163 -0.026904 -0.026904 -0.026904 6.781830 Mulliken charges: 1 1 C -0.194980 2 H 0.183296 3 H 0.183296 4 H 0.183296 5 C -0.194980 6 H 0.183296 7 H 0.183296 8 H 0.183296 9 C -0.194980 10 H 0.183296 11 H 0.183296 12 H 0.183296 13 C -0.194980 14 H 0.183296 15 H 0.183296 16 H 0.183296 17 N -0.419636 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354909 5 C 0.354909 9 C 0.354909 13 C 0.354909 17 N -0.419636 Electronic spatial extent (au): = 457.7301 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= -25.4229 YY= -25.4229 ZZ= -25.4229 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= 1.9195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.3067 YYYY= -183.3067 ZZZZ= -183.3067 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4236 XXZZ= -54.4236 YYZZ= -54.4236 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.108242922555D+02 E-N=-9.072955727930D+02 KE= 2.121355413595D+02 Symmetry A KE= 8.629115803294D+01 Symmetry B1 KE= 4.194812777552D+01 Symmetry B2 KE= 4.194812777552D+01 Symmetry B3 KE= 4.194812777552D+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 -0.022761722 2 1 -0.012721202 -0.007344589 0.001755280 3 1 0.012721202 -0.007344589 0.001755280 4 1 0.000000000 0.014689178 0.001755280 5 6 0.000000000 0.021459958 0.007587241 6 1 -0.012721202 -0.004103090 0.006339452 7 1 0.000000000 0.003241499 -0.014434184 8 1 0.012721202 -0.004103090 0.006339452 9 6 -0.018584868 -0.010729979 0.007587241 10 1 -0.002807220 -0.001620749 -0.014434184 11 1 -0.002807220 0.013068429 0.006339452 12 1 0.009913981 -0.008965339 0.006339452 13 6 0.018584868 -0.010729979 0.007587241 14 1 -0.009913981 -0.008965339 0.006339452 15 1 0.002807220 0.013068429 0.006339452 16 1 0.002807220 -0.001620749 -0.014434184 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022761722 RMS 0.009598427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017495882 RMS 0.006968857 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 --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 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 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 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=-1.21195705D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03883990 RMS(Int)= 0.00033741 Iteration 2 RMS(Cart)= 0.00045050 RMS(Int)= 0.00010787 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010787 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R3 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R4 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R5 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R6 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R7 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R8 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R9 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R10 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R11 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R12 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R16 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 A1 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A2 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A3 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A4 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A5 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A6 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A7 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A8 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A9 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A10 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A11 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A12 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A13 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A14 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A15 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A16 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A17 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A18 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A19 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A20 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A21 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A22 1.91063 0.00328 0.00000 0.01904 0.01884 1.92947 A23 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 A24 1.91063 -0.00328 0.00000 -0.01904 -0.01924 1.89140 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 0.017496 0.000450 NO RMS Force 0.006969 0.000300 NO Maximum Displacement 0.095095 0.001800 NO RMS Displacement 0.039210 0.001200 NO Predicted change in Energy=-6.298869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.508859 2 1 0 -0.895762 -0.517168 1.852318 3 1 0 0.895762 -0.517168 1.852318 4 1 0 0.000000 1.034336 1.852318 5 6 0 0.000000 -1.422566 -0.502953 6 1 0 -0.895762 -1.918771 -0.129848 7 1 0 0.000000 -1.401603 -1.592621 8 1 0 0.895762 -1.918771 -0.129848 9 6 0 1.231978 0.711283 -0.502953 10 1 0 1.213824 0.700802 -1.592621 11 1 0 1.213824 1.735138 -0.129848 12 1 0 2.109586 0.183634 -0.129848 13 6 0 -1.231978 0.711283 -0.502953 14 1 0 -2.109586 0.183633 -0.129848 15 1 0 -1.213824 1.735138 -0.129848 16 1 0 -1.213824 0.700802 -1.592621 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089869 1.791523 0.000000 4 H 1.089869 1.791523 1.791523 0.000000 5 C 2.463957 2.677580 2.677580 3.403479 0.000000 6 H 2.677580 2.427648 3.017123 3.667727 1.089869 7 H 3.403479 3.667727 3.667727 4.219171 1.089869 8 H 2.677580 3.017123 2.427648 3.667727 1.089869 9 C 2.463957 3.403479 2.677580 2.677580 2.463957 10 H 3.403479 4.219171 3.667727 3.667727 2.677580 11 H 2.677580 3.667727 3.017123 2.427648 3.403479 12 H 2.677580 3.667727 2.427648 3.017123 2.677580 13 C 2.463957 2.677580 3.403479 2.677580 2.463957 14 H 2.677580 2.427648 3.667727 3.017123 2.677580 15 H 2.677580 3.017123 3.667727 2.427648 3.403479 16 H 3.403479 3.667727 4.219171 3.667727 2.677580 17 N 1.508859 2.121540 2.121540 2.121540 1.508859 6 7 8 9 10 6 H 0.000000 7 H 1.791523 0.000000 8 H 1.791523 1.791523 0.000000 9 C 3.403479 2.677580 2.677580 0.000000 10 H 3.667727 2.427648 3.017123 1.089869 0.000000 11 H 4.219171 3.667727 3.667727 1.089869 1.791523 12 H 3.667727 3.017123 2.427648 1.089869 1.791523 13 C 2.677580 2.677580 3.403479 2.463957 2.677580 14 H 2.427648 3.017123 3.667727 3.403479 3.667727 15 H 3.667727 3.667727 4.219171 2.677580 3.017123 16 H 3.017123 2.427648 3.667727 2.677580 2.427648 17 N 2.121540 2.121540 2.121540 1.508859 2.121540 11 12 13 14 15 11 H 0.000000 12 H 1.791523 0.000000 13 C 2.677580 3.403479 0.000000 14 H 3.667727 4.219171 1.089869 0.000000 15 H 2.427648 3.667727 1.089869 1.791523 0.000000 16 H 3.017123 3.667727 1.089869 1.791523 1.791523 17 N 2.121540 2.121540 1.508859 2.121540 2.121540 16 17 16 H 0.000000 17 N 2.121540 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 0.871140 0.871140 0.871140 2 1 0 0.224904 1.491702 1.491702 3 1 0 1.491702 0.224904 1.491702 4 1 0 1.491702 1.491702 0.224904 5 6 0 -0.871140 -0.871140 0.871140 6 1 0 -1.491702 -0.224904 1.491702 7 1 0 -1.491702 -1.491702 0.224904 8 1 0 -0.224904 -1.491702 1.491702 9 6 0 0.871140 -0.871140 -0.871140 10 1 0 0.224904 -1.491702 -1.491702 11 1 0 1.491702 -0.224904 -1.491702 12 1 0 1.491702 -1.491702 -0.224904 13 6 0 -0.871140 0.871140 -0.871140 14 1 0 -1.491702 1.491702 -0.224904 15 1 0 -0.224904 1.491702 -1.491702 16 1 0 -1.491702 0.224904 -1.491702 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304625 4.6304625 4.6304625 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 213.3547376555 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= 5.38D-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: "\\icnas1.cc.ic.ac.uk\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\Term 3\Inorganic comp lab\Project\Nitrogen complex jmol\dkb17_Ncomplex_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) (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=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) = -214.181119121 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 0.000000000 0.000000000 -0.002533157 2 1 0.000334481 0.000193113 0.001394745 3 1 -0.000334481 0.000193113 0.001394745 4 1 0.000000000 -0.000386226 0.001394745 5 6 0.000000000 0.002388284 0.000844386 6 1 0.000334481 -0.001250608 -0.000646984 7 1 0.000000000 -0.001443720 -0.000100778 8 1 -0.000334481 -0.001250608 -0.000646984 9 6 -0.002068314 -0.001194142 0.000844386 10 1 0.001250299 0.000721860 -0.000100778 11 1 0.001250299 0.000335634 -0.000646984 12 1 0.000915817 0.000914973 -0.000646984 13 6 0.002068314 -0.001194142 0.000844386 14 1 -0.000915817 0.000914973 -0.000646984 15 1 -0.001250299 0.000335634 -0.000646984 16 1 -0.001250299 0.000721860 -0.000100778 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533157 RMS 0.000998051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651079 RMS 0.000899908 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= -5.55D-03 DEPred=-6.30D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9600D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17413 0.28519 Eigenvalues --- 0.28519 0.28519 0.30323 0.36398 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=-2.41358119D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07911. Iteration 1 RMS(Cart)= 0.00802306 RMS(Int)= 0.00002846 Iteration 2 RMS(Cart)= 0.00002522 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R2 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R3 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R4 2.85133 0.00165 0.00466 -0.00085 0.00381 2.85514 R5 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R6 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R7 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R8 2.85133 0.00165 0.00466 -0.00085 0.00381 2.85514 R9 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R10 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R11 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R12 2.85133 0.00165 0.00466 -0.00085 0.00381 2.85514 R13 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R16 2.85133 0.00165 0.00466 -0.00085 0.00381 2.85514 A1 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A2 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A3 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A4 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A5 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A6 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A7 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A8 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A9 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A10 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A11 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A12 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A13 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A14 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A15 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A16 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A17 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A18 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A19 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A20 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A21 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A22 1.92947 -0.00149 -0.00149 -0.00653 -0.00805 1.92142 A23 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 A24 1.89140 0.00155 0.00152 0.00682 0.00832 1.89972 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 0.001651 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020707 0.001800 NO RMS Displacement 0.008030 0.001200 NO Predicted change in Energy=-1.629064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.510874 2 1 0 -0.893740 -0.516001 1.863115 3 1 0 0.893740 -0.516001 1.863115 4 1 0 0.000000 1.032002 1.863115 5 6 0 0.000000 -1.424466 -0.503625 6 1 0 -0.893740 -1.928562 -0.134548 7 1 0 0.000000 -1.412561 -1.594019 8 1 0 0.893740 -1.928562 -0.134548 9 6 0 1.233624 0.712233 -0.503625 10 1 0 1.223314 0.706280 -1.594019 11 1 0 1.223314 1.738282 -0.134548 12 1 0 2.117053 0.190279 -0.134548 13 6 0 -1.233624 0.712233 -0.503625 14 1 0 -2.117053 0.190279 -0.134548 15 1 0 -1.223314 1.738282 -0.134548 16 1 0 -1.223314 0.706280 -1.594019 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090459 0.000000 3 H 1.090459 1.787480 0.000000 4 H 1.090459 1.787480 1.787480 0.000000 5 C 2.467247 2.688036 2.688036 3.411113 0.000000 6 H 2.688036 2.446627 3.030028 3.681625 1.090459 7 H 3.411113 3.681625 3.681625 4.234107 1.090459 8 H 2.688036 3.030028 2.446627 3.681625 1.090459 9 C 2.467247 3.411113 2.688036 2.688036 2.467247 10 H 3.411113 4.234107 3.681625 3.681625 2.688036 11 H 2.688036 3.681625 3.030028 2.446627 3.411113 12 H 2.688036 3.681625 2.446627 3.030028 2.688036 13 C 2.467247 2.688036 3.411113 2.688036 2.467247 14 H 2.688036 2.446627 3.681625 3.030028 2.688036 15 H 2.688036 3.030028 3.681625 2.446627 3.411113 16 H 3.411113 3.681625 4.234107 3.681625 2.688036 17 N 1.510874 2.129842 2.129842 2.129842 1.510874 6 7 8 9 10 6 H 0.000000 7 H 1.787480 0.000000 8 H 1.787480 1.787480 0.000000 9 C 3.411113 2.688036 2.688036 0.000000 10 H 3.681625 2.446627 3.030028 1.090459 0.000000 11 H 4.234107 3.681625 3.681625 1.090459 1.787480 12 H 3.681625 3.030028 2.446627 1.090459 1.787480 13 C 2.688036 2.688036 3.411113 2.467247 2.688036 14 H 2.446627 3.030028 3.681625 3.411113 3.681625 15 H 3.681625 3.681625 4.234107 2.688036 3.030028 16 H 3.030028 2.446627 3.681625 2.688036 2.446627 17 N 2.129842 2.129842 2.129842 1.510874 2.129842 11 12 13 14 15 11 H 0.000000 12 H 1.787480 0.000000 13 C 2.688036 3.411113 0.000000 14 H 3.681625 4.234107 1.090459 0.000000 15 H 2.446627 3.681625 1.090459 1.787480 0.000000 16 H 3.030028 3.681625 1.090459 1.787480 1.787480 17 N 2.129842 2.129842 1.510874 2.129842 2.129842 16 17 16 H 0.000000 17 N 2.129842 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 0.872304 0.872304 0.872304 2 1 0 0.233044 1.496983 1.496983 3 1 0 1.496983 0.233044 1.496983 4 1 0 1.496983 1.496983 0.233044 5 6 0 -0.872304 -0.872304 0.872304 6 1 0 -1.496983 -0.233044 1.496983 7 1 0 -1.496983 -1.496983 0.233044 8 1 0 -0.233044 -1.496983 1.496983 9 6 0 0.872304 -0.872304 -0.872304 10 1 0 0.233044 -1.496983 -1.496983 11 1 0 1.496983 -0.233044 -1.496983 12 1 0 1.496983 -1.496983 -0.233044 13 6 0 -0.872304 0.872304 -0.872304 14 1 0 -1.496983 1.496983 -0.233044 15 1 0 -0.233044 1.496983 -1.496983 16 1 0 -1.496983 0.233044 -1.496983 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102186 4.6102186 4.6102186 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 212.9410092293 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: "\\icnas1.cc.ic.ac.uk\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\Term 3\Inorganic comp lab\Project\Nitrogen complex jmol\dkb17_Ncomplex_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) 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=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) = -214.181278973 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 2.0103 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 -0.000682348 2 1 0.000191037 0.000110295 -0.000019613 3 1 -0.000191037 0.000110295 -0.000019613 4 1 0.000000000 -0.000220590 -0.000019613 5 6 0.000000000 0.000643324 0.000227449 6 1 0.000191037 0.000055257 -0.000097449 7 1 0.000000000 -0.000055038 0.000214512 8 1 -0.000191037 0.000055257 -0.000097449 9 6 -0.000557135 -0.000321662 0.000227449 10 1 0.000047665 0.000027519 0.000214512 11 1 0.000047665 -0.000193071 -0.000097449 12 1 -0.000143372 0.000137814 -0.000097449 13 6 0.000557135 -0.000321662 0.000227449 14 1 0.000143372 0.000137814 -0.000097449 15 1 -0.000047665 -0.000193071 -0.000097449 16 1 -0.000047665 0.000027519 0.000214512 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682348 RMS 0.000219220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741189 RMS 0.000185613 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= -1.60D-04 DEPred=-1.63D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 8.4853D-01 1.2297D-01 Trust test= 9.81D-01 RLast= 4.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05831 0.05831 0.05831 Eigenvalues --- 0.05831 0.05831 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15111 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34538 0.37200 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: 3 2 RFO step: Lambda=-5.09773733D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98970 0.01030 Iteration 1 RMS(Cart)= 0.00084120 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 9.74D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R7 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R9 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85514 -0.00074 -0.00004 -0.00244 -0.00248 2.85266 A1 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A2 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A3 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A4 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A5 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A6 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A7 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A8 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A9 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A10 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A11 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A12 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A13 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A14 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A15 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A16 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A17 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A18 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A19 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A20 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A21 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A22 1.92142 -0.00005 0.00008 -0.00070 -0.00062 1.92080 A23 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 A24 1.89972 0.00006 -0.00009 0.00072 0.00064 1.90035 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 0.000741 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002479 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-4.746623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509563 2 1 0 -0.893325 -0.515761 1.862372 3 1 0 0.893325 -0.515761 1.862372 4 1 0 0.000000 1.031523 1.862372 5 6 0 0.000000 -1.423229 -0.503188 6 1 0 -0.893325 -1.927782 -0.134526 7 1 0 0.000000 -1.412020 -1.593320 8 1 0 0.893325 -1.927782 -0.134526 9 6 0 1.232553 0.711615 -0.503188 10 1 0 1.222845 0.706010 -1.593320 11 1 0 1.222845 1.737533 -0.134526 12 1 0 2.116170 0.190249 -0.134526 13 6 0 -1.232553 0.711615 -0.503188 14 1 0 -2.116170 0.190249 -0.134526 15 1 0 -1.222845 1.737533 -0.134526 16 1 0 -1.222845 0.706010 -1.593320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786650 0.000000 4 H 1.090190 1.786650 1.786650 0.000000 5 C 2.465105 2.686522 2.686522 3.409058 0.000000 6 H 2.686522 2.445691 3.028782 3.680097 1.090190 7 H 3.409058 3.680097 3.680097 4.232341 1.090190 8 H 2.686522 3.028782 2.445691 3.680097 1.090190 9 C 2.465105 3.409058 2.686522 2.686522 2.465105 10 H 3.409058 4.232341 3.680097 3.680097 2.686522 11 H 2.686522 3.680097 3.028782 2.445691 3.409058 12 H 2.686522 3.680097 2.445691 3.028782 2.686522 13 C 2.465105 2.686522 3.409058 2.686522 2.465105 14 H 2.686522 2.445691 3.680097 3.028782 2.686522 15 H 2.686522 3.028782 3.680097 2.445691 3.409058 16 H 3.409058 3.680097 4.232341 3.680097 2.686522 17 N 1.509563 2.128960 2.128960 2.128960 1.509563 6 7 8 9 10 6 H 0.000000 7 H 1.786650 0.000000 8 H 1.786650 1.786650 0.000000 9 C 3.409058 2.686522 2.686522 0.000000 10 H 3.680097 2.445691 3.028782 1.090190 0.000000 11 H 4.232341 3.680097 3.680097 1.090190 1.786650 12 H 3.680097 3.028782 2.445691 1.090190 1.786650 13 C 2.686522 2.686522 3.409058 2.465105 2.686522 14 H 2.445691 3.028782 3.680097 3.409058 3.680097 15 H 3.680097 3.680097 4.232341 2.686522 3.028782 16 H 3.028782 2.445691 3.680097 2.686522 2.445691 17 N 2.128960 2.128960 2.128960 1.509563 2.128960 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 C 2.686522 3.409058 0.000000 14 H 3.680097 4.232341 1.090190 0.000000 15 H 2.445691 3.680097 1.090190 1.786650 0.000000 16 H 3.028782 3.680097 1.090190 1.786650 1.786650 17 N 2.128960 2.128960 1.509563 2.128960 2.128960 16 17 16 H 0.000000 17 N 2.128960 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 0.871546 0.871546 0.871546 2 1 0 0.233006 1.496358 1.496358 3 1 0 1.496358 0.233006 1.496358 4 1 0 1.496358 1.496358 0.233006 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233006 -1.496358 -1.496358 11 1 0 1.496358 -0.233006 -1.496358 12 1 0 1.496358 -1.496358 -0.233006 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -1.496358 1.496358 -0.233006 15 1 0 -0.233006 1.496358 -1.496358 16 1 0 -1.496358 0.233006 -1.496358 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168338 4.6168338 4.6168338 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 213.0776415828 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: "\\icnas1.cc.ic.ac.uk\dkb17\Chemistry\Year 2\Modules\2nd Year Laboratories\Term 3\Inorganic comp lab\Project\Nitrogen complex jmol\dkb17_Ncomplex_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=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. SCF Done: E(RB3LYP) = -214.181284164 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000067204 2 1 0.000017198 0.000009929 0.000000073 3 1 -0.000017198 0.000009929 0.000000073 4 1 0.000000000 -0.000019858 0.000000073 5 6 0.000000000 0.000063361 0.000022401 6 1 0.000017198 0.000003241 -0.000009385 7 1 0.000000000 -0.000006688 0.000018698 8 1 -0.000017198 0.000003241 -0.000009385 9 6 -0.000054872 -0.000031680 0.000022401 10 1 0.000005792 0.000003344 0.000018698 11 1 0.000005792 -0.000016514 -0.000009385 12 1 -0.000011406 0.000013273 -0.000009385 13 6 0.000054872 -0.000031680 0.000022401 14 1 0.000011406 0.000013273 -0.000009385 15 1 -0.000005792 -0.000016514 -0.000009385 16 1 -0.000005792 0.000003344 0.000018698 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067204 RMS 0.000021143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066987 RMS 0.000016847 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= -5.19D-06 DEPred=-4.75D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 8.4853D-01 1.8293D-02 Trust test= 1.09D+00 RLast= 6.10D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05824 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14384 0.14384 0.14584 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.33140 0.36937 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: 4 3 2 RFO step: Lambda=-4.48671583D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10279 -0.10154 -0.00125 Iteration 1 RMS(Cart)= 0.00008099 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.08D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R8 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R9 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.85266 -0.00007 -0.00025 0.00000 -0.00025 2.85241 A1 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A2 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A3 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A4 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A5 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A6 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A7 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A8 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A9 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A10 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A11 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A12 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A13 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A14 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A15 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A16 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A17 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A18 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A19 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A20 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A21 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A22 1.92080 -0.00001 -0.00007 0.00000 -0.00007 1.92073 A23 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 A24 1.90035 0.00001 0.00008 0.00000 0.00008 1.90043 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 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.533857D-08 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(1,17) 1.5096 -DE/DX = -0.0001 ! ! 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(5,17) 1.5096 -DE/DX = -0.0001 ! ! 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(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0538 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8821 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0538 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8821 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8821 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0538 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0538 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8821 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0538 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8821 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8821 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0538 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0538 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8821 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0538 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8821 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8821 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0538 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0538 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8821 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0538 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8821 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8821 -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 1.509563 2 1 0 -0.893325 -0.515761 1.862372 3 1 0 0.893325 -0.515761 1.862372 4 1 0 0.000000 1.031523 1.862372 5 6 0 0.000000 -1.423229 -0.503188 6 1 0 -0.893325 -1.927782 -0.134526 7 1 0 0.000000 -1.412020 -1.593320 8 1 0 0.893325 -1.927782 -0.134526 9 6 0 1.232553 0.711615 -0.503188 10 1 0 1.222845 0.706010 -1.593320 11 1 0 1.222845 1.737533 -0.134526 12 1 0 2.116170 0.190249 -0.134526 13 6 0 -1.232553 0.711615 -0.503188 14 1 0 -2.116170 0.190249 -0.134526 15 1 0 -1.222845 1.737533 -0.134526 16 1 0 -1.222845 0.706010 -1.593320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786650 0.000000 4 H 1.090190 1.786650 1.786650 0.000000 5 C 2.465105 2.686522 2.686522 3.409058 0.000000 6 H 2.686522 2.445691 3.028782 3.680097 1.090190 7 H 3.409058 3.680097 3.680097 4.232341 1.090190 8 H 2.686522 3.028782 2.445691 3.680097 1.090190 9 C 2.465105 3.409058 2.686522 2.686522 2.465105 10 H 3.409058 4.232341 3.680097 3.680097 2.686522 11 H 2.686522 3.680097 3.028782 2.445691 3.409058 12 H 2.686522 3.680097 2.445691 3.028782 2.686522 13 C 2.465105 2.686522 3.409058 2.686522 2.465105 14 H 2.686522 2.445691 3.680097 3.028782 2.686522 15 H 2.686522 3.028782 3.680097 2.445691 3.409058 16 H 3.409058 3.680097 4.232341 3.680097 2.686522 17 N 1.509563 2.128960 2.128960 2.128960 1.509563 6 7 8 9 10 6 H 0.000000 7 H 1.786650 0.000000 8 H 1.786650 1.786650 0.000000 9 C 3.409058 2.686522 2.686522 0.000000 10 H 3.680097 2.445691 3.028782 1.090190 0.000000 11 H 4.232341 3.680097 3.680097 1.090190 1.786650 12 H 3.680097 3.028782 2.445691 1.090190 1.786650 13 C 2.686522 2.686522 3.409058 2.465105 2.686522 14 H 2.445691 3.028782 3.680097 3.409058 3.680097 15 H 3.680097 3.680097 4.232341 2.686522 3.028782 16 H 3.028782 2.445691 3.680097 2.686522 2.445691 17 N 2.128960 2.128960 2.128960 1.509563 2.128960 11 12 13 14 15 11 H 0.000000 12 H 1.786650 0.000000 13 C 2.686522 3.409058 0.000000 14 H 3.680097 4.232341 1.090190 0.000000 15 H 2.445691 3.680097 1.090190 1.786650 0.000000 16 H 3.028782 3.680097 1.090190 1.786650 1.786650 17 N 2.128960 2.128960 1.509563 2.128960 2.128960 16 17 16 H 0.000000 17 N 2.128960 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 0.871546 0.871546 0.871546 2 1 0 0.233006 1.496358 1.496358 3 1 0 1.496358 0.233006 1.496358 4 1 0 1.496358 1.496358 0.233006 5 6 0 -0.871546 -0.871546 0.871546 6 1 0 -1.496358 -0.233006 1.496358 7 1 0 -1.496358 -1.496358 0.233006 8 1 0 -0.233006 -1.496358 1.496358 9 6 0 0.871546 -0.871546 -0.871546 10 1 0 0.233006 -1.496358 -1.496358 11 1 0 1.496358 -0.233006 -1.496358 12 1 0 1.496358 -1.496358 -0.233006 13 6 0 -0.871546 0.871546 -0.871546 14 1 0 -1.496358 1.496358 -0.233006 15 1 0 -0.233006 1.496358 -1.496358 16 1 0 -1.496358 0.233006 -1.496358 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168338 4.6168338 4.6168338 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64878 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80743 Alpha occ. eigenvalues -- -0.69891 -0.69891 -0.69891 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01160 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00429 -0.00429 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37125 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54824 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67851 0.67851 0.67851 0.67959 Alpha virt. eigenvalues -- 0.72999 0.73116 0.73116 0.73116 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27491 1.27491 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58810 1.61871 1.61871 Alpha virt. eigenvalues -- 1.61871 1.63909 1.63909 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82221 1.82221 1.82221 1.83656 Alpha virt. eigenvalues -- 1.86845 1.86845 1.86845 1.90598 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92349 1.92349 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21824 2.21824 2.21824 Alpha virt. eigenvalues -- 2.40722 2.40722 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47214 2.47826 2.47826 2.47826 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71255 2.71255 2.75259 Alpha virt. eigenvalues -- 2.75259 2.75259 2.95979 3.03759 3.03759 Alpha virt. eigenvalues -- 3.03759 3.20517 3.20517 3.20517 3.23322 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32433 3.32433 3.96302 Alpha virt. eigenvalues -- 4.31121 4.33170 4.33170 4.33170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928632 0.390117 0.390117 0.390117 -0.045902 -0.002989 2 H 0.390117 0.499903 -0.023033 -0.023033 -0.002989 0.003156 3 H 0.390117 -0.023033 0.499903 -0.023033 -0.002989 -0.000389 4 H 0.390117 -0.023033 -0.023033 0.499903 0.003861 0.000010 5 C -0.045902 -0.002989 -0.002989 0.003861 4.928632 0.390117 6 H -0.002989 0.003156 -0.000389 0.000010 0.390117 0.499903 7 H 0.003861 0.000010 0.000010 -0.000192 0.390117 -0.023033 8 H -0.002989 -0.000389 0.003156 0.000010 0.390117 -0.023033 9 C -0.045902 0.003861 -0.002989 -0.002989 -0.045902 0.003861 10 H 0.003861 -0.000192 0.000010 0.000010 -0.002989 0.000010 11 H -0.002989 0.000010 -0.000389 0.003156 0.003861 -0.000192 12 H -0.002989 0.000010 0.003156 -0.000389 -0.002989 0.000010 13 C -0.045902 -0.002989 0.003861 -0.002989 -0.045902 -0.002989 14 H -0.002989 0.003156 0.000010 -0.000389 -0.002989 0.003156 15 H -0.002989 -0.000389 0.000010 0.003156 0.003861 0.000010 16 H 0.003861 0.000010 -0.000192 0.000010 -0.002989 -0.000389 17 N 0.240630 -0.028842 -0.028842 -0.028842 0.240630 -0.028842 7 8 9 10 11 12 1 C 0.003861 -0.002989 -0.045902 0.003861 -0.002989 -0.002989 2 H 0.000010 -0.000389 0.003861 -0.000192 0.000010 0.000010 3 H 0.000010 0.003156 -0.002989 0.000010 -0.000389 0.003156 4 H -0.000192 0.000010 -0.002989 0.000010 0.003156 -0.000389 5 C 0.390117 0.390117 -0.045902 -0.002989 0.003861 -0.002989 6 H -0.023033 -0.023033 0.003861 0.000010 -0.000192 0.000010 7 H 0.499903 -0.023033 -0.002989 0.003156 0.000010 -0.000389 8 H -0.023033 0.499903 -0.002989 -0.000389 0.000010 0.003156 9 C -0.002989 -0.002989 4.928632 0.390117 0.390117 0.390117 10 H 0.003156 -0.000389 0.390117 0.499903 -0.023033 -0.023033 11 H 0.000010 0.000010 0.390117 -0.023033 0.499903 -0.023033 12 H -0.000389 0.003156 0.390117 -0.023033 -0.023033 0.499903 13 C -0.002989 0.003861 -0.045902 -0.002989 -0.002989 0.003861 14 H -0.000389 0.000010 0.003861 0.000010 0.000010 -0.000192 15 H 0.000010 -0.000192 -0.002989 -0.000389 0.003156 0.000010 16 H 0.003156 0.000010 -0.002989 0.003156 -0.000389 0.000010 17 N -0.028842 -0.028842 0.240630 -0.028842 -0.028842 -0.028842 13 14 15 16 17 1 C -0.045902 -0.002989 -0.002989 0.003861 0.240630 2 H -0.002989 0.003156 -0.000389 0.000010 -0.028842 3 H 0.003861 0.000010 0.000010 -0.000192 -0.028842 4 H -0.002989 -0.000389 0.003156 0.000010 -0.028842 5 C -0.045902 -0.002989 0.003861 -0.002989 0.240630 6 H -0.002989 0.003156 0.000010 -0.000389 -0.028842 7 H -0.002989 -0.000389 0.000010 0.003156 -0.028842 8 H 0.003861 0.000010 -0.000192 0.000010 -0.028842 9 C -0.045902 0.003861 -0.002989 -0.002989 0.240630 10 H -0.002989 0.000010 -0.000389 0.003156 -0.028842 11 H -0.002989 0.000010 0.003156 -0.000389 -0.028842 12 H 0.003861 -0.000192 0.000010 0.000010 -0.028842 13 C 4.928632 0.390117 0.390117 0.390117 0.240630 14 H 0.390117 0.499903 -0.023033 -0.023033 -0.028842 15 H 0.390117 -0.023033 0.499903 -0.023033 -0.028842 16 H 0.390117 -0.023033 -0.023033 0.499903 -0.028842 17 N 0.240630 -0.028842 -0.028842 -0.028842 6.780791 Mulliken charges: 1 1 C -0.195557 2 H 0.181620 3 H 0.181620 4 H 0.181620 5 C -0.195557 6 H 0.181620 7 H 0.181620 8 H 0.181620 9 C -0.195557 10 H 0.181620 11 H 0.181620 12 H 0.181620 13 C -0.195557 14 H 0.181620 15 H 0.181620 16 H 0.181620 17 N -0.397214 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349304 5 C 0.349304 9 C 0.349304 13 C 0.349304 17 N -0.397214 Electronic spatial extent (au): = 447.1622 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= -25.8378 YY= -25.8378 ZZ= -25.8378 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= 0.9835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1136 YYYY= -181.1136 ZZZZ= -181.1136 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9905 XXZZ= -53.9905 YYZZ= -53.9905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130776415828D+02 E-N=-9.116156903084D+02 KE= 2.120108956977D+02 Symmetry A KE= 8.621757026826D+01 Symmetry B1 KE= 4.193110847647D+01 Symmetry B2 KE= 4.193110847647D+01 Symmetry B3 KE= 4.193110847647D+01 1|1| IMPERIAL COLLEGE-SKCH-135-038|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DKB17|17-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||N Complex Final Optimisation||1,1|C,0.0000000018,-0.0 000000032,1.509562558|H,-0.8933247816,-0.5157613101,1.8623720683|H,0.8 933247875,-0.5157613077,1.8623720661|H,0.0000000009,1.0315226056,1.862 3720708|C,0.0000000013,-1.4232292258,-0.5031875207|H,-0.8933247821,-1. 9277816591,-0.1345262695|H,-0.0000000001,-1.4120203498,-1.5933195338|H ,0.8933247869,-1.9277816568,-0.1345262716|C,1.2325526646,0.7116146166, -0.5031875173|H,1.2228454941,0.7060101824,-1.5933195304|H,1.2228454945 ,1.7375327886,-0.1345262636|H,2.116170281,0.1902488754,-0.1345262683|C ,-1.2325526677,0.7116146133,-0.5031875143|H,-2.1161702819,0.1902488697 ,-0.1345262631|H,-1.2228454994,1.7375327854,-0.1345262606|H,-1.2228454 998,0.7060101791,-1.5933195274|N,0.,0.0000000002,0.0000000014||Version =EM64W-G09RevD.01|State=1-A1|HF=-214.1812842|RMSD=4.497e-009|RMSF=2.11 4e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C 1),6SGD(H2)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 14:51:39 2019.