Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11556. 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 03-May-2019 ****************************************** %chk=H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\Optimisation of NMe4.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; --------------------- Optimisation of NMe4+ --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0. 0. 1.47 H 0. 1.0088 1.82667 H -0.87365 -0.5044 1.82667 H 0.87365 -0.5044 1.82667 C 0. -1.38593 -0.49 H -0.87342 -1.89046 -0.13296 H 0. -1.38593 -1.56 H 0.87342 -1.89046 -0.13296 C 1.20025 0.69296 -0.49 H 1.20025 0.69296 -1.56 H 1.20048 1.70164 -0.13296 H 2.0739 0.18883 -0.13296 C -1.20025 0.69296 -0.49 H -1.20048 1.70164 -0.13296 H -1.20025 0.69296 -1.56 H -2.0739 0.18883 -0.13296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4926 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4285 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4926 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4926 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4926 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4284 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4926 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4284 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4926 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9738 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -59.9738 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9738 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0262 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0262 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -179.9738 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -59.9738 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9738 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -179.9738 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0262 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0262 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9738 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9738 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 180.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -59.9738 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 179.9738 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 60.0262 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0262 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -179.9738 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.470000 3 1 0 0.000000 1.008804 1.826666 4 1 0 -0.873650 -0.504402 1.826666 5 1 0 0.873650 -0.504402 1.826666 6 6 0 0.000000 -1.385929 -0.490000 7 1 0 -0.873421 -1.890465 -0.132956 8 1 0 0.000000 -1.385929 -1.559999 9 1 0 0.873421 -1.890465 -0.132956 10 6 0 1.200250 0.692965 -0.490000 11 1 0 1.200250 0.692965 -1.559999 12 1 0 1.200480 1.701637 -0.132956 13 1 0 2.073901 0.188828 -0.132956 14 6 0 -1.200250 0.692965 -0.490000 15 1 0 -1.200480 1.701637 -0.132956 16 1 0 -1.200250 0.692965 -1.559999 17 1 0 -2.073901 0.188828 -0.132956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086719 1.069998 0.000000 4 H 2.086719 1.069998 1.747300 0.000000 5 H 2.086719 1.069998 1.747300 1.747300 0.000000 6 C 1.470000 2.400500 3.331920 2.628173 2.628173 7 H 2.086720 2.627963 3.606764 2.400269 2.968762 8 H 2.086720 3.331921 4.147801 3.606918 3.606918 9 H 2.086720 2.627963 3.606764 2.968762 2.400269 10 C 1.470000 2.400500 2.628173 3.331920 2.628173 11 H 2.086720 3.331921 3.606918 4.147801 3.606918 12 H 2.086720 2.627963 2.400269 3.606764 2.968762 13 H 2.086720 2.627963 2.968762 3.606764 2.400269 14 C 1.470000 2.400500 2.628173 2.628173 3.331920 15 H 2.086720 2.627963 2.400269 2.968762 3.606764 16 H 2.086720 3.331921 3.606918 3.606918 4.147801 17 H 2.086720 2.627963 2.968762 2.400269 3.606764 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747533 0.000000 9 H 1.070000 1.746841 1.747533 0.000000 10 C 2.400500 3.331921 2.628174 2.628385 0.000000 11 H 2.628174 3.607031 2.400500 2.969407 1.070000 12 H 3.331921 4.147802 3.607031 3.606961 1.070000 13 H 2.628385 3.606961 2.969407 2.400961 1.070000 14 C 2.400500 2.628385 2.628174 3.331921 2.400500 15 H 3.331921 3.606961 3.607031 4.147802 2.628385 16 H 2.628174 2.969407 2.400500 3.607031 2.628174 17 H 2.628385 2.400961 2.969407 3.606961 3.331921 11 12 13 14 15 11 H 0.000000 12 H 1.747533 0.000000 13 H 1.747533 1.746841 0.000000 14 C 2.628174 2.628385 3.331921 0.000000 15 H 2.969407 2.400961 3.606961 1.070000 0.000000 16 H 2.400500 2.969407 3.607031 1.070000 1.747533 17 H 3.607031 3.606961 4.147802 1.070000 1.746841 16 17 16 H 0.000000 17 H 1.747533 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000053 2 6 0 0.000000 0.000000 -1.469947 3 1 0 0.000000 -1.008804 -1.826614 4 1 0 -0.873650 0.504402 -1.826614 5 1 0 0.873650 0.504402 -1.826614 6 6 0 0.000000 1.385929 0.490052 7 1 0 -0.873421 1.890465 0.133009 8 1 0 0.000000 1.385929 1.560052 9 1 0 0.873421 1.890465 0.133009 10 6 0 1.200250 -0.692965 0.490052 11 1 0 1.200250 -0.692965 1.560052 12 1 0 1.200480 -1.701637 0.133009 13 1 0 2.073901 -0.188828 0.133009 14 6 0 -1.200250 -0.692965 0.490052 15 1 0 -1.200480 -1.701637 0.133009 16 1 0 -1.200250 -0.692965 1.560052 17 1 0 -2.073901 -0.188828 0.133009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474694 4.8474694 4.8474263 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374939733 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 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= 6.11D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 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) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=63355665. 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) = -214.174446632 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.65022 -10.40824 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71400 -0.71394 -0.71394 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58701 -0.58696 -0.58696 -0.58401 -0.58401 Alpha occ. eigenvalues -- -0.58390 Alpha virt. eigenvalues -- -0.12784 -0.06101 -0.06101 -0.06099 -0.05372 Alpha virt. eigenvalues -- -0.01827 -0.01825 -0.01825 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00504 0.00504 0.00515 0.04650 0.04655 Alpha virt. eigenvalues -- 0.04655 0.29301 0.29301 0.29550 0.29550 Alpha virt. eigenvalues -- 0.29552 0.39334 0.44901 0.44905 0.44905 Alpha virt. eigenvalues -- 0.55883 0.55883 0.55885 0.62441 0.62456 Alpha virt. eigenvalues -- 0.62456 0.68368 0.68390 0.68390 0.71206 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73306 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79367 0.79367 0.79371 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30444 1.30444 1.30465 1.31201 Alpha virt. eigenvalues -- 1.31201 1.31216 1.61248 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64941 1.64952 1.64952 1.72181 1.72190 Alpha virt. eigenvalues -- 1.72190 1.83181 1.83181 1.83208 1.84446 Alpha virt. eigenvalues -- 1.91130 1.91149 1.91149 1.92142 1.94380 Alpha virt. eigenvalues -- 1.94383 1.94383 1.96089 1.96089 2.10459 Alpha virt. eigenvalues -- 2.10459 2.10467 2.23779 2.23804 2.23804 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45858 2.45858 2.45891 Alpha virt. eigenvalues -- 2.51559 2.51570 2.51570 2.52000 2.70525 Alpha virt. eigenvalues -- 2.70569 2.70569 2.77412 2.77412 2.82417 Alpha virt. eigenvalues -- 2.82417 2.82439 3.02067 3.08734 3.08734 Alpha virt. eigenvalues -- 3.08742 3.24125 3.24125 3.24144 3.27579 Alpha virt. eigenvalues -- 3.27596 3.27596 3.38648 3.38648 4.02694 Alpha virt. eigenvalues -- 4.34127 4.34673 4.34673 4.34678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722944 0.253285 -0.029899 -0.029899 -0.029899 0.253282 2 C 0.253285 4.926751 0.394208 0.394208 0.394208 -0.051602 3 H -0.029899 0.394208 0.498108 -0.023458 -0.023458 0.004622 4 H -0.029899 0.394208 -0.023458 0.498108 -0.023458 -0.003628 5 H -0.029899 0.394208 -0.023458 -0.023458 0.498108 -0.003628 6 C 0.253282 -0.051602 0.004622 -0.003628 -0.003628 4.926741 7 H -0.029893 -0.003625 0.000027 0.003421 -0.000497 0.394198 8 H -0.029906 0.004621 -0.000246 0.000028 0.000028 0.394219 9 H -0.029893 -0.003625 0.000027 -0.000497 0.003421 0.394198 10 C 0.253282 -0.051602 -0.003628 0.004622 -0.003628 -0.051625 11 H -0.029906 0.004621 0.000028 -0.000246 0.000028 -0.003624 12 H -0.029893 -0.003625 0.003421 0.000027 -0.000497 0.004623 13 H -0.029893 -0.003625 -0.000497 0.000027 0.003421 -0.003628 14 C 0.253282 -0.051602 -0.003628 -0.003628 0.004622 -0.051625 15 H -0.029893 -0.003625 0.003421 -0.000497 0.000027 0.004623 16 H -0.029906 0.004621 0.000028 0.000028 -0.000246 -0.003624 17 H -0.029893 -0.003625 -0.000497 0.003421 0.000027 -0.003628 7 8 9 10 11 12 1 N -0.029893 -0.029906 -0.029893 0.253282 -0.029906 -0.029893 2 C -0.003625 0.004621 -0.003625 -0.051602 0.004621 -0.003625 3 H 0.000027 -0.000246 0.000027 -0.003628 0.000028 0.003421 4 H 0.003421 0.000028 -0.000497 0.004622 -0.000246 0.000027 5 H -0.000497 0.000028 0.003421 -0.003628 0.000028 -0.000497 6 C 0.394198 0.394219 0.394198 -0.051625 -0.003624 0.004623 7 H 0.498150 -0.023435 -0.023507 0.004623 0.000027 -0.000246 8 H -0.023435 0.498059 -0.023435 -0.003624 0.003418 0.000027 9 H -0.023507 -0.023435 0.498150 -0.003628 -0.000495 0.000028 10 C 0.004623 -0.003624 -0.003628 4.926741 0.394219 0.394198 11 H 0.000027 0.003418 -0.000495 0.394219 0.498059 -0.023435 12 H -0.000246 0.000027 0.000028 0.394198 -0.023435 0.498150 13 H 0.000028 -0.000495 0.003415 0.394198 -0.023435 -0.023507 14 C -0.003628 -0.003624 0.004623 -0.051625 -0.003624 -0.003628 15 H 0.000028 0.000027 -0.000246 -0.003628 -0.000495 0.003415 16 H -0.000495 0.003418 0.000027 -0.003624 0.003418 -0.000495 17 H 0.003415 -0.000495 0.000028 0.004623 0.000027 0.000028 13 14 15 16 17 1 N -0.029893 0.253282 -0.029893 -0.029906 -0.029893 2 C -0.003625 -0.051602 -0.003625 0.004621 -0.003625 3 H -0.000497 -0.003628 0.003421 0.000028 -0.000497 4 H 0.000027 -0.003628 -0.000497 0.000028 0.003421 5 H 0.003421 0.004622 0.000027 -0.000246 0.000027 6 C -0.003628 -0.051625 0.004623 -0.003624 -0.003628 7 H 0.000028 -0.003628 0.000028 -0.000495 0.003415 8 H -0.000495 -0.003624 0.000027 0.003418 -0.000495 9 H 0.003415 0.004623 -0.000246 0.000027 0.000028 10 C 0.394198 -0.051625 -0.003628 -0.003624 0.004623 11 H -0.023435 -0.003624 -0.000495 0.003418 0.000027 12 H -0.023507 -0.003628 0.003415 -0.000495 0.000028 13 H 0.498150 0.004623 0.000028 0.000027 -0.000246 14 C 0.004623 4.926741 0.394198 0.394219 0.394198 15 H 0.000028 0.394198 0.498150 -0.023435 -0.023507 16 H 0.000027 0.394219 -0.023435 0.498059 -0.023435 17 H -0.000246 0.394198 -0.023507 -0.023435 0.498150 Mulliken charges: 1 1 N -0.377305 2 C -0.199966 3 H 0.181420 4 H 0.181420 5 H 0.181420 6 C -0.199893 7 H 0.181408 8 H 0.181414 9 H 0.181408 10 C -0.199893 11 H 0.181414 12 H 0.181408 13 H 0.181408 14 C -0.199893 15 H 0.181408 16 H 0.181414 17 H 0.181408 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377305 2 C 0.344294 6 C 0.344337 10 C 0.344337 14 C 0.344337 Electronic spatial extent (au): = 429.7056 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9628 YY= -25.9628 ZZ= -25.9605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0008 YY= -0.0008 ZZ= 0.0015 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8642 ZZZ= -1.2080 XYY= 0.0000 XXY= -0.8642 XXZ= 0.6005 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.1916 YYYY= -164.1916 ZZZZ= -161.2257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1729 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.7305 XXZZ= -57.6798 YYZZ= -57.6798 XXYZ= -4.1729 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181374939733D+02 E-N=-9.219253435861D+02 KE= 2.126139647480D+02 Symmetry A' KE= 1.661742272091D+02 Symmetry A" KE= 4.643973753898D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000865 2 6 0.000000000 0.000000000 0.010148328 3 1 0.000000000 0.013899079 0.004785691 4 1 -0.012036955 -0.006949539 0.004785691 5 1 0.012036955 -0.006949539 0.004785691 6 6 0.000000000 -0.009596140 -0.003318066 7 1 -0.012072098 -0.006799872 0.004916104 8 1 0.000000000 0.000097109 -0.014682321 9 1 0.012072098 -0.006799872 0.004916104 10 6 0.008310501 0.004798070 -0.003318066 11 1 -0.000084099 -0.000048554 -0.014682321 12 1 -0.000147187 0.013854679 0.004916104 13 1 0.011924910 -0.007054808 0.004916104 14 6 -0.008310501 0.004798070 -0.003318066 15 1 0.000147187 0.013854679 0.004916104 16 1 0.000084099 -0.000048554 -0.014682321 17 1 -0.011924910 -0.007054808 0.004916104 ------------------------------------------------------------------- Cartesian Forces: Max 0.014682321 RMS 0.007674925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024505400 RMS 0.007803507 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06063 0.06063 0.06063 Eigenvalues --- 0.06065 0.06065 0.06066 0.06066 0.06066 Eigenvalues --- 0.14614 0.14614 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.32045223D-02 EMin= 7.65814501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03585185 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02451 0.00000 0.06612 0.06612 2.84402 R2 2.77790 0.02450 0.00000 0.06611 0.06611 2.84401 R3 2.77790 0.02450 0.00000 0.06611 0.06611 2.84401 R4 2.77790 0.02450 0.00000 0.06611 0.06611 2.84401 R5 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R6 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R7 2.02200 0.01470 0.00000 0.03813 0.03813 2.06013 R8 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R9 2.02201 0.01468 0.00000 0.03809 0.03809 2.06009 R10 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R11 2.02201 0.01468 0.00000 0.03809 0.03809 2.06009 R12 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R13 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R14 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R15 2.02201 0.01468 0.00000 0.03809 0.03809 2.06009 R16 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90993 A8 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90993 A9 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90993 A10 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A11 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A12 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A13 1.91063 -0.00014 0.00000 -0.00074 -0.00074 1.90989 A14 1.91063 -0.00010 0.00000 -0.00067 -0.00067 1.90997 A15 1.91063 -0.00014 0.00000 -0.00074 -0.00074 1.90989 A16 1.91101 0.00010 0.00000 0.00047 0.00047 1.91147 A17 1.90989 0.00017 0.00000 0.00122 0.00122 1.91111 A18 1.91101 0.00010 0.00000 0.00047 0.00047 1.91147 A19 1.91063 -0.00010 0.00000 -0.00067 -0.00067 1.90997 A20 1.91063 -0.00014 0.00000 -0.00074 -0.00074 1.90989 A21 1.91063 -0.00014 0.00000 -0.00074 -0.00074 1.90989 A22 1.91101 0.00010 0.00000 0.00047 0.00047 1.91147 A23 1.91101 0.00010 0.00000 0.00047 0.00047 1.91147 A24 1.90989 0.00017 0.00000 0.00122 0.00122 1.91111 A25 1.91063 -0.00014 0.00000 -0.00074 -0.00074 1.90989 A26 1.91063 -0.00010 0.00000 -0.00067 -0.00067 1.90997 A27 1.91063 -0.00014 0.00000 -0.00074 -0.00074 1.90989 A28 1.91101 0.00010 0.00000 0.00047 0.00047 1.91147 A29 1.90989 0.00017 0.00000 0.00122 0.00122 1.91111 A30 1.91101 0.00010 0.00000 0.00047 0.00047 1.91147 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.04674 0.00002 0.00000 0.00029 0.00029 1.04703 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04674 -0.00002 0.00000 -0.00029 -0.00029 -1.04703 D13 3.14114 0.00002 0.00000 0.00030 0.00030 3.14143 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D15 1.04765 -0.00002 0.00000 -0.00029 -0.00029 1.04737 D16 -1.04765 0.00002 0.00000 0.00029 0.00029 -1.04737 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D18 -3.14114 -0.00002 0.00000 -0.00030 -0.00030 -3.14143 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04674 -0.00002 0.00000 -0.00029 -0.00029 -1.04703 D21 1.04674 0.00002 0.00000 0.00029 0.00029 1.04703 D22 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D23 -3.14114 -0.00002 0.00000 -0.00030 -0.00030 -3.14143 D24 -1.04765 0.00002 0.00000 0.00029 0.00029 -1.04737 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D26 1.04765 -0.00002 0.00000 -0.00029 -0.00029 1.04737 D27 3.14114 0.00002 0.00000 0.00030 0.00030 3.14143 D28 1.04674 0.00002 0.00000 0.00029 0.00029 1.04703 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04674 -0.00002 0.00000 -0.00029 -0.00029 -1.04703 D31 3.14114 0.00002 0.00000 0.00030 0.00030 3.14143 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D33 1.04765 -0.00002 0.00000 -0.00029 -0.00029 1.04737 D34 -1.04765 0.00002 0.00000 0.00029 0.00029 -1.04737 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D36 -3.14114 -0.00002 0.00000 -0.00030 -0.00030 -3.14143 Item Value Threshold Converged? Maximum Force 0.024505 0.000450 NO RMS Force 0.007804 0.000300 NO Maximum Displacement 0.084230 0.001800 NO RMS Displacement 0.035845 0.001200 NO Predicted change in Energy=-6.832924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000075 2 6 0 0.000000 0.000000 1.505065 3 1 0 0.000000 1.028084 1.867731 4 1 0 -0.890347 -0.514042 1.867731 5 1 0 0.890347 -0.514042 1.867731 6 6 0 0.000000 -1.418911 -0.501590 7 1 0 -0.890277 -1.932201 -0.137677 8 1 0 0.000000 -1.418180 -1.591744 9 1 0 0.890277 -1.932201 -0.137677 10 6 0 1.228813 0.709455 -0.501590 11 1 0 1.228180 0.709090 -1.591744 12 1 0 1.228196 1.737103 -0.137677 13 1 0 2.118473 0.195098 -0.137677 14 6 0 -1.228813 0.709455 -0.501590 15 1 0 -1.228196 1.737103 -0.137677 16 1 0 -1.228180 0.709090 -1.591744 17 1 0 -2.118473 0.195098 -0.137677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504990 0.000000 3 H 2.131923 1.090176 0.000000 4 H 2.131923 1.090176 1.780694 0.000000 5 H 2.131923 1.090176 1.780694 1.780694 0.000000 6 C 1.504983 2.457635 3.406092 2.687971 2.687971 7 H 2.131893 2.687861 3.684771 2.456183 3.033720 8 H 2.131929 3.406092 4.237001 3.684854 3.684854 9 H 2.131893 2.687861 3.684771 3.033720 2.456183 10 C 1.504983 2.457635 2.687971 3.406092 2.687971 11 H 2.131929 3.406092 3.684854 4.237001 3.684854 12 H 2.131893 2.687861 2.456183 3.684771 3.033720 13 H 2.131893 2.687861 3.033720 3.684771 2.456183 14 C 1.504983 2.457635 2.687971 2.687971 3.406092 15 H 2.131893 2.687861 2.456183 3.033720 3.684771 16 H 2.131929 3.406092 3.684854 3.684854 4.237001 17 H 2.131893 2.687861 3.033720 2.456183 3.684771 6 7 8 9 10 6 C 0.000000 7 H 1.090180 0.000000 8 H 1.090154 1.780764 0.000000 9 H 1.090180 1.780554 1.780764 0.000000 10 C 2.457625 3.406071 2.687982 2.688008 0.000000 11 H 2.687982 3.684913 2.456360 3.033959 1.090154 12 H 3.406071 4.236947 3.684913 3.684831 1.090180 13 H 2.688008 3.684831 3.033959 2.456393 1.090180 14 C 2.457625 2.688008 2.687982 3.406071 2.457625 15 H 3.406071 3.684831 3.684913 4.236947 2.688008 16 H 2.687982 3.033959 2.456360 3.684913 2.687982 17 H 2.688008 2.456393 3.033959 3.684831 3.406071 11 12 13 14 15 11 H 0.000000 12 H 1.780764 0.000000 13 H 1.780764 1.780554 0.000000 14 C 2.687982 2.688008 3.406071 0.000000 15 H 3.033959 2.456393 3.684831 1.090180 0.000000 16 H 2.456360 3.033959 3.684913 1.090154 1.780764 17 H 3.684913 3.684831 4.236947 1.090180 1.780554 16 17 16 H 0.000000 17 H 1.780764 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000023 2 6 0 0.000000 0.000000 -1.504968 3 1 0 0.000000 -1.028084 -1.867633 4 1 0 -0.890347 0.514042 -1.867633 5 1 0 0.890347 0.514042 -1.867633 6 6 0 0.000000 1.418911 0.501687 7 1 0 -0.890277 1.932201 0.137775 8 1 0 0.000000 1.418180 1.591841 9 1 0 0.890277 1.932201 0.137775 10 6 0 1.228813 -0.709455 0.501687 11 1 0 1.228180 -0.709090 1.591841 12 1 0 1.228196 -1.737103 0.137775 13 1 0 2.118473 -0.195098 0.137775 14 6 0 -1.228813 -0.709455 0.501687 15 1 0 -1.228196 -1.737103 0.137775 16 1 0 -1.228180 -0.709090 1.591841 17 1 0 -2.118473 -0.195098 0.137775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312309 4.6312263 4.6312263 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3560309507 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 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= 6.72D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 Initial guess from the checkpoint file: "H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\Optimisation of NMe4.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) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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=63355665. 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) = -214.181101634 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -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 7 0.000000000 0.000000000 -0.000016595 2 6 0.000000000 0.000000000 0.004795033 3 1 0.000000000 0.000572470 -0.001173503 4 1 -0.000495774 -0.000286235 -0.001173503 5 1 0.000495774 -0.000286235 -0.001173503 6 6 0.000000000 -0.004536987 -0.001552310 7 1 -0.000503603 0.001019344 0.000644351 8 1 0.000000000 0.001292072 -0.000155700 9 1 0.000503603 0.001019344 0.000644351 10 6 0.003929146 0.002268494 -0.001552310 11 1 -0.001118967 -0.000646036 -0.000155700 12 1 -0.001134579 -0.000073539 0.000644351 13 1 -0.000630976 -0.000945805 0.000644351 14 6 -0.003929146 0.002268494 -0.001552310 15 1 0.001134579 -0.000073539 0.000644351 16 1 0.001118967 -0.000646036 -0.000155700 17 1 0.000630976 -0.000945805 0.000644351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004795033 RMS 0.001484674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348430 RMS 0.000778187 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.66D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6074D-01 Trust test= 9.74D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06071 0.06071 0.06071 Eigenvalues --- 0.06072 0.06072 0.06073 0.06073 0.06073 Eigenvalues --- 0.14614 0.14614 0.15695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35345 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38474 RFO step: Lambda=-2.92253302D-04 EMin= 7.65814501D-03 Quartic linear search produced a step of 0.03641. Iteration 1 RMS(Cart)= 0.00520256 RMS(Int)= 0.00004429 Iteration 2 RMS(Cart)= 0.00004675 RMS(Int)= 0.00002197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002197 ClnCor: largest displacement from symmetrization is 8.09D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84402 0.00127 0.00241 0.00284 0.00525 2.84927 R2 2.84401 0.00128 0.00241 0.00285 0.00526 2.84926 R3 2.84401 0.00128 0.00241 0.00285 0.00526 2.84926 R4 2.84401 0.00128 0.00241 0.00285 0.00526 2.84926 R5 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R6 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R7 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R8 2.06014 0.00015 0.00139 -0.00009 0.00130 2.06144 R9 2.06009 0.00016 0.00139 -0.00006 0.00133 2.06142 R10 2.06014 0.00015 0.00139 -0.00009 0.00130 2.06144 R11 2.06009 0.00016 0.00139 -0.00006 0.00133 2.06142 R12 2.06014 0.00015 0.00139 -0.00009 0.00130 2.06144 R13 2.06014 0.00015 0.00139 -0.00009 0.00130 2.06144 R14 2.06014 0.00015 0.00139 -0.00009 0.00130 2.06144 R15 2.06009 0.00016 0.00139 -0.00006 0.00133 2.06142 R16 2.06014 0.00015 0.00139 -0.00009 0.00130 2.06144 A1 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A2 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A3 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A4 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A7 1.90993 -0.00134 -0.00003 -0.00864 -0.00871 1.90122 A8 1.90993 -0.00134 -0.00003 -0.00864 -0.00871 1.90122 A9 1.90993 -0.00134 -0.00003 -0.00864 -0.00871 1.90122 A10 1.91134 0.00134 0.00003 0.00863 0.00862 1.91995 A11 1.91134 0.00134 0.00003 0.00863 0.00862 1.91995 A12 1.91134 0.00134 0.00003 0.00863 0.00862 1.91995 A13 1.90989 -0.00134 -0.00003 -0.00862 -0.00869 1.90120 A14 1.90997 -0.00133 -0.00002 -0.00868 -0.00874 1.90123 A15 1.90989 -0.00134 -0.00003 -0.00862 -0.00869 1.90120 A16 1.91147 0.00133 0.00002 0.00853 0.00851 1.91998 A17 1.91111 0.00135 0.00004 0.00881 0.00882 1.91992 A18 1.91147 0.00133 0.00002 0.00853 0.00851 1.91998 A19 1.90997 -0.00133 -0.00002 -0.00868 -0.00874 1.90123 A20 1.90989 -0.00134 -0.00003 -0.00862 -0.00869 1.90120 A21 1.90989 -0.00134 -0.00003 -0.00862 -0.00869 1.90120 A22 1.91147 0.00133 0.00002 0.00853 0.00851 1.91998 A23 1.91147 0.00133 0.00002 0.00853 0.00851 1.91998 A24 1.91111 0.00135 0.00004 0.00881 0.00882 1.91992 A25 1.90989 -0.00134 -0.00003 -0.00862 -0.00869 1.90120 A26 1.90997 -0.00133 -0.00002 -0.00868 -0.00874 1.90123 A27 1.90989 -0.00134 -0.00003 -0.00862 -0.00869 1.90120 A28 1.91147 0.00133 0.00002 0.00853 0.00851 1.91998 A29 1.91111 0.00135 0.00004 0.00881 0.00882 1.91992 A30 1.91147 0.00133 0.00002 0.00853 0.00851 1.91998 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04703 0.00001 0.00001 0.00013 0.00014 1.04717 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04703 -0.00001 -0.00001 -0.00013 -0.00014 -1.04717 D13 3.14143 0.00001 0.00001 0.00011 0.00012 3.14155 D14 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D15 1.04737 -0.00001 -0.00001 -0.00015 -0.00016 1.04721 D16 -1.04737 0.00001 0.00001 0.00015 0.00016 -1.04721 D17 1.04719 0.00000 0.00000 0.00002 0.00002 1.04722 D18 -3.14143 -0.00001 -0.00001 -0.00011 -0.00012 -3.14155 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04703 -0.00001 -0.00001 -0.00013 -0.00014 -1.04717 D21 1.04703 0.00001 0.00001 0.00013 0.00014 1.04717 D22 1.04719 0.00000 0.00000 0.00002 0.00002 1.04722 D23 -3.14143 -0.00001 -0.00001 -0.00011 -0.00012 -3.14155 D24 -1.04737 0.00001 0.00001 0.00015 0.00016 -1.04721 D25 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D26 1.04737 -0.00001 -0.00001 -0.00015 -0.00016 1.04721 D27 3.14143 0.00001 0.00001 0.00011 0.00012 3.14155 D28 1.04703 0.00001 0.00001 0.00013 0.00014 1.04717 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -1.04703 -0.00001 -0.00001 -0.00013 -0.00014 -1.04717 D31 3.14143 0.00001 0.00001 0.00011 0.00012 3.14155 D32 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D33 1.04737 -0.00001 -0.00001 -0.00015 -0.00016 1.04721 D34 -1.04737 0.00001 0.00001 0.00015 0.00016 -1.04721 D35 1.04719 0.00000 0.00000 0.00002 0.00002 1.04722 D36 -3.14143 -0.00001 -0.00001 -0.00011 -0.00012 -3.14155 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.013012 0.001800 NO RMS Displacement 0.005230 0.001200 NO Predicted change in Energy=-1.526465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000102 2 6 0 0.000000 0.000000 1.507870 3 1 0 0.000000 1.031860 1.861792 4 1 0 -0.893617 -0.515930 1.861792 5 1 0 0.893617 -0.515930 1.861792 6 6 0 0.000000 -1.421541 -0.502465 7 1 0 -0.893606 -1.927189 -0.133977 8 1 0 0.000000 -1.411295 -1.593274 9 1 0 0.893606 -1.927189 -0.133977 10 6 0 1.231091 0.710771 -0.502465 11 1 0 1.222217 0.705647 -1.593274 12 1 0 1.222192 1.737480 -0.133977 13 1 0 2.115798 0.189709 -0.133977 14 6 0 -1.231091 0.710771 -0.502465 15 1 0 -1.222192 1.737480 -0.133977 16 1 0 -1.222217 0.705647 -1.593274 17 1 0 -2.115798 0.189709 -0.133977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507768 0.000000 3 H 2.128527 1.090869 0.000000 4 H 2.128527 1.090869 1.787233 0.000000 5 H 2.128527 1.090869 1.787233 1.787233 0.000000 6 C 1.507764 2.462159 3.407182 2.684845 2.684845 7 H 2.128513 2.684818 3.679347 2.444330 3.028021 8 H 2.128521 3.407176 4.231606 3.679363 3.679363 9 H 2.128513 2.684818 3.679347 3.028021 2.444330 10 C 1.507764 2.462159 2.684845 3.407182 2.684845 11 H 2.128521 3.407176 3.679363 4.231606 3.679363 12 H 2.128513 2.684818 2.444330 3.679347 3.028021 13 H 2.128513 2.684818 3.028021 3.679347 2.444330 14 C 1.507764 2.462159 2.684845 2.684845 3.407182 15 H 2.128513 2.684818 2.444330 3.028021 3.679347 16 H 2.128521 3.407176 3.679363 3.679363 4.231606 17 H 2.128513 2.684818 3.028021 2.444330 3.679347 6 7 8 9 10 6 C 0.000000 7 H 1.090869 0.000000 8 H 1.090857 1.787240 0.000000 9 H 1.090869 1.787212 1.787240 0.000000 10 C 2.462182 3.407191 2.684886 2.684867 0.000000 11 H 2.684886 3.679414 2.444434 3.028095 1.090857 12 H 3.407191 4.231595 3.679414 3.679371 1.090869 13 H 2.684867 3.679371 3.028095 2.444383 1.090869 14 C 2.462182 2.684867 2.684886 3.407191 2.462182 15 H 3.407191 3.679371 3.679414 4.231595 2.684867 16 H 2.684886 3.028095 2.444434 3.679414 2.684886 17 H 2.684867 2.444383 3.028095 3.679371 3.407191 11 12 13 14 15 11 H 0.000000 12 H 1.787240 0.000000 13 H 1.787240 1.787212 0.000000 14 C 2.684886 2.684867 3.407191 0.000000 15 H 3.028095 2.444383 3.679371 1.090869 0.000000 16 H 2.444434 3.028095 3.679414 1.090857 1.787240 17 H 3.679414 3.679371 4.231595 1.090869 1.787212 16 17 16 H 0.000000 17 H 1.787240 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000020 2 6 0 0.000000 0.000000 -1.507748 3 1 0 0.000000 -1.031860 -1.861670 4 1 0 -0.893617 0.515930 -1.861670 5 1 0 0.893617 0.515930 -1.861670 6 6 0 0.000000 1.421541 0.502587 7 1 0 -0.893606 1.927189 0.134099 8 1 0 0.000000 1.411295 1.593396 9 1 0 0.893606 1.927189 0.134099 10 6 0 1.231091 -0.710771 0.502587 11 1 0 1.222217 -0.705647 1.593396 12 1 0 1.222192 -1.737480 0.134099 13 1 0 2.115798 -0.189709 0.134099 14 6 0 -1.231091 -0.710771 0.502587 15 1 0 -1.222192 -1.737480 0.134099 16 1 0 -1.222217 -0.705647 1.593396 17 1 0 -2.115798 -0.189709 0.134099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248265 4.6248265 4.6247653 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2111026681 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 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= 6.71D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 Initial guess from the checkpoint file: "H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\Optimisation of NMe4.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) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=63355665. 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) = -214.181264285 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000005581 2 6 0.000000000 0.000000000 0.001393158 3 1 0.000000000 -0.000420609 -0.000176175 4 1 0.000364258 0.000210304 -0.000176175 5 1 -0.000364258 0.000210304 -0.000176175 6 6 0.000000000 -0.001312517 -0.000453722 7 1 0.000364108 0.000239211 -0.000141949 8 1 0.000000000 0.000024410 0.000451270 9 1 -0.000364108 0.000239211 -0.000141949 10 6 0.001136673 0.000656259 -0.000453722 11 1 -0.000021140 -0.000012205 0.000451270 12 1 -0.000025109 -0.000434932 -0.000141949 13 1 -0.000389217 0.000195721 -0.000141949 14 6 -0.001136673 0.000656259 -0.000453722 15 1 0.000025109 -0.000434932 -0.000141949 16 1 0.000021140 -0.000012205 0.000451270 17 1 0.000389217 0.000195721 -0.000141949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393158 RMS 0.000447714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864632 RMS 0.000258270 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-04 DEPred=-1.53D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 8.4853D-01 1.3183D-01 Trust test= 1.07D+00 RLast= 4.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06161 0.06161 0.06161 Eigenvalues --- 0.06161 0.06161 0.06161 0.06161 0.06161 Eigenvalues --- 0.14442 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.34088 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.49352976D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06056 -0.06056 Iteration 1 RMS(Cart)= 0.00086355 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 9.08D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 0.00086 0.00032 0.00268 0.00300 2.85227 R2 2.84926 0.00086 0.00032 0.00267 0.00298 2.85225 R3 2.84926 0.00086 0.00032 0.00267 0.00298 2.85225 R4 2.84926 0.00086 0.00032 0.00267 0.00298 2.85225 R5 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R6 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R7 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R8 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R9 2.06142 -0.00045 0.00008 -0.00120 -0.00112 2.06030 R10 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R11 2.06142 -0.00045 0.00008 -0.00120 -0.00112 2.06030 R12 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R13 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R14 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R15 2.06142 -0.00045 0.00008 -0.00120 -0.00112 2.06030 R16 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 A1 1.91062 0.00000 0.00000 0.00000 -0.00001 1.91061 A2 1.91062 0.00000 0.00000 0.00000 -0.00001 1.91061 A3 1.91062 0.00000 0.00000 0.00000 -0.00001 1.91061 A4 1.91065 0.00000 0.00000 0.00000 0.00001 1.91065 A5 1.91065 0.00000 0.00000 0.00000 0.00001 1.91065 A6 1.91065 0.00000 0.00000 0.00000 0.00001 1.91065 A7 1.90122 -0.00003 -0.00053 -0.00014 -0.00067 1.90055 A8 1.90122 -0.00003 -0.00053 -0.00014 -0.00067 1.90055 A9 1.90122 -0.00003 -0.00053 -0.00014 -0.00067 1.90055 A10 1.91995 0.00003 0.00052 0.00014 0.00065 1.92061 A11 1.91995 0.00003 0.00052 0.00014 0.00065 1.92061 A12 1.91995 0.00003 0.00052 0.00014 0.00065 1.92061 A13 1.90120 -0.00003 -0.00053 -0.00015 -0.00068 1.90053 A14 1.90123 -0.00003 -0.00053 -0.00013 -0.00066 1.90057 A15 1.90120 -0.00003 -0.00053 -0.00015 -0.00068 1.90053 A16 1.91998 0.00003 0.00052 0.00012 0.00064 1.92062 A17 1.91992 0.00003 0.00053 0.00017 0.00070 1.92062 A18 1.91998 0.00003 0.00052 0.00012 0.00064 1.92062 A19 1.90123 -0.00003 -0.00053 -0.00013 -0.00066 1.90057 A20 1.90120 -0.00003 -0.00053 -0.00015 -0.00068 1.90053 A21 1.90120 -0.00003 -0.00053 -0.00015 -0.00068 1.90053 A22 1.91998 0.00003 0.00052 0.00012 0.00064 1.92062 A23 1.91998 0.00003 0.00052 0.00012 0.00064 1.92062 A24 1.91992 0.00003 0.00053 0.00017 0.00070 1.92062 A25 1.90120 -0.00003 -0.00053 -0.00015 -0.00068 1.90053 A26 1.90123 -0.00003 -0.00053 -0.00013 -0.00066 1.90057 A27 1.90120 -0.00003 -0.00053 -0.00015 -0.00068 1.90053 A28 1.91998 0.00003 0.00052 0.00012 0.00064 1.92062 A29 1.91992 0.00003 0.00053 0.00017 0.00070 1.92062 A30 1.91998 0.00003 0.00052 0.00012 0.00064 1.92062 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04717 0.00000 -0.00001 -0.00001 -0.00002 -1.04719 D13 3.14155 0.00000 0.00001 0.00001 0.00001 3.14156 D14 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D15 1.04721 0.00000 -0.00001 -0.00002 -0.00003 1.04718 D16 -1.04721 0.00000 0.00001 0.00002 0.00003 -1.04718 D17 1.04722 0.00000 0.00000 0.00001 0.00001 1.04722 D18 -3.14155 0.00000 -0.00001 -0.00001 -0.00001 -3.14156 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04717 0.00000 -0.00001 -0.00001 -0.00002 -1.04719 D21 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D22 1.04722 0.00000 0.00000 0.00001 0.00001 1.04722 D23 -3.14155 0.00000 -0.00001 -0.00001 -0.00001 -3.14156 D24 -1.04721 0.00000 0.00001 0.00002 0.00003 -1.04718 D25 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D26 1.04721 0.00000 -0.00001 -0.00002 -0.00003 1.04718 D27 3.14155 0.00000 0.00001 0.00001 0.00001 3.14156 D28 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04717 0.00000 -0.00001 -0.00001 -0.00002 -1.04719 D31 3.14155 0.00000 0.00001 0.00001 0.00001 3.14156 D32 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D33 1.04721 0.00000 -0.00001 -0.00002 -0.00003 1.04718 D34 -1.04721 0.00000 0.00001 0.00002 0.00003 -1.04718 D35 1.04722 0.00000 0.00000 0.00001 0.00001 1.04722 D36 -3.14155 0.00000 -0.00001 -0.00001 -0.00001 -3.14156 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-8.491729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000099 2 6 0 0.000000 0.000000 1.509456 3 1 0 0.000000 1.031528 1.862494 4 1 0 -0.893330 -0.515764 1.862494 5 1 0 0.893330 -0.515764 1.862494 6 6 0 0.000000 -1.423033 -0.502986 7 1 0 -0.893330 -1.927775 -0.134372 8 1 0 0.000000 -1.412079 -1.593195 9 1 0 0.893330 -1.927775 -0.134372 10 6 0 1.232383 0.711517 -0.502986 11 1 0 1.222896 0.706040 -1.593195 12 1 0 1.222837 1.737534 -0.134372 13 1 0 2.116167 0.190241 -0.134372 14 6 0 -1.232383 0.711517 -0.502986 15 1 0 -1.222837 1.737534 -0.134372 16 1 0 -1.222896 0.706040 -1.593195 17 1 0 -2.116167 0.190241 -0.134372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509356 0.000000 3 H 2.128982 1.090269 0.000000 4 H 2.128982 1.090269 1.786660 0.000000 5 H 2.128982 1.090269 1.786660 1.786660 0.000000 6 C 1.509344 2.464740 3.408866 2.686386 2.686386 7 H 2.128952 2.686358 3.680080 2.445659 3.028762 8 H 2.128980 3.408872 4.232376 3.680110 3.680110 9 H 2.128952 2.686358 3.680080 3.028762 2.445659 10 C 1.509344 2.464740 2.686386 3.408866 2.686386 11 H 2.128980 3.408872 3.680110 4.232376 3.680110 12 H 2.128952 2.686358 2.445659 3.680080 3.028762 13 H 2.128952 2.686358 3.028762 3.680080 2.445659 14 C 1.509344 2.464740 2.686386 2.686386 3.408866 15 H 2.128952 2.686358 2.445659 3.028762 3.680080 16 H 2.128980 3.408872 3.680110 3.680110 4.232376 17 H 2.128952 2.686358 3.028762 2.445659 3.680080 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 H 1.090264 1.786658 0.000000 9 H 1.090266 1.786660 1.786658 0.000000 10 C 2.464766 3.408869 2.686444 2.686390 0.000000 11 H 2.686444 3.680157 2.445793 3.028821 1.090264 12 H 3.408869 4.232334 3.680157 3.680090 1.090266 13 H 2.686390 3.680090 3.028821 2.445673 1.090266 14 C 2.464766 2.686390 2.686444 3.408869 2.464766 15 H 3.408869 3.680090 3.680157 4.232334 2.686390 16 H 2.686444 3.028821 2.445793 3.680157 2.686444 17 H 2.686390 2.445673 3.028821 3.680090 3.408869 11 12 13 14 15 11 H 0.000000 12 H 1.786658 0.000000 13 H 1.786658 1.786660 0.000000 14 C 2.686444 2.686390 3.408869 0.000000 15 H 3.028821 2.445673 3.680090 1.090266 0.000000 16 H 2.445793 3.028821 3.680157 1.090264 1.786658 17 H 3.680157 3.680090 4.232334 1.090266 1.786660 16 17 16 H 0.000000 17 H 1.786658 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000025 2 6 0 0.000000 0.000000 -1.509331 3 1 0 0.000000 -1.031528 -1.862370 4 1 0 -0.893330 0.515764 -1.862370 5 1 0 0.893330 0.515764 -1.862370 6 6 0 0.000000 1.423033 0.503110 7 1 0 -0.893330 1.927775 0.134496 8 1 0 0.000000 1.412079 1.593319 9 1 0 0.893330 1.927775 0.134496 10 6 0 1.232383 -0.711517 0.503110 11 1 0 1.222896 -0.706040 1.593319 12 1 0 1.222837 -1.737534 0.134496 13 1 0 2.116167 -0.190241 0.134496 14 6 0 -1.232383 -0.711517 0.503110 15 1 0 -1.222837 -1.737534 0.134496 16 1 0 -1.222896 -0.706040 1.593319 17 1 0 -2.116167 -0.190241 0.134496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177230 4.6177230 4.6176627 Standard basis: 6-31G(d,p) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0920824788 Hartrees. NAtoms= 17 NActive= 17 NUniq= 6 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= 6.73D-03 NBF= 81 54 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 81 54 Initial guess from the checkpoint file: "H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\Optimisation of NMe4.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) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=63355665. 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) = -214.181273469 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000003432 2 6 0.000000000 0.000000000 0.000110860 3 1 0.000000000 -0.000063609 -0.000024233 4 1 0.000055087 0.000031804 -0.000024233 5 1 -0.000055087 0.000031804 -0.000024233 6 6 0.000000000 -0.000101902 -0.000035441 7 1 0.000055484 0.000032912 -0.000021852 8 1 0.000000000 0.000001575 0.000067569 9 1 -0.000055484 0.000032912 -0.000021852 10 6 0.000088250 0.000050951 -0.000035441 11 1 -0.000001364 -0.000000788 0.000067569 12 1 -0.000000761 -0.000064506 -0.000021852 13 1 -0.000056245 0.000031595 -0.000021852 14 6 -0.000088250 0.000050951 -0.000035441 15 1 0.000000761 -0.000064506 -0.000021852 16 1 0.000001364 -0.000000788 0.000067569 17 1 0.000056245 0.000031595 -0.000021852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110860 RMS 0.000044866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068087 RMS 0.000027258 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.18D-06 DEPred=-8.49D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-03 DXNew= 8.4853D-01 2.3573D-02 Trust test= 1.08D+00 RLast= 7.86D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06168 0.06168 0.06168 Eigenvalues --- 0.06168 0.06168 0.06168 0.06168 0.06168 Eigenvalues --- 0.14491 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.33782 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.03408638D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09569 -0.10099 0.00530 Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 6.14D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85227 0.00004 0.00026 -0.00010 0.00015 2.85242 R2 2.85225 0.00004 0.00026 -0.00011 0.00015 2.85240 R3 2.85225 0.00004 0.00026 -0.00011 0.00015 2.85240 R4 2.85225 0.00004 0.00026 -0.00011 0.00015 2.85240 R5 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R6 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R7 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R8 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R9 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R10 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R11 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R12 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R13 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R14 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R15 2.06030 -0.00007 -0.00011 -0.00007 -0.00019 2.06011 R16 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 A1 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A2 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A3 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A4 1.91065 0.00000 0.00000 0.00000 0.00000 1.91066 A5 1.91065 0.00000 0.00000 0.00000 0.00000 1.91066 A6 1.91065 0.00000 0.00000 0.00000 0.00000 1.91066 A7 1.90055 0.00000 -0.00002 -0.00003 -0.00004 1.90051 A8 1.90055 0.00000 -0.00002 -0.00003 -0.00004 1.90051 A9 1.90055 0.00000 -0.00002 -0.00003 -0.00004 1.90051 A10 1.92061 0.00000 0.00002 0.00002 0.00004 1.92065 A11 1.92061 0.00000 0.00002 0.00002 0.00004 1.92065 A12 1.92061 0.00000 0.00002 0.00002 0.00004 1.92065 A13 1.90053 0.00000 -0.00002 -0.00002 -0.00004 1.90049 A14 1.90057 0.00000 -0.00002 -0.00003 -0.00004 1.90052 A15 1.90053 0.00000 -0.00002 -0.00002 -0.00004 1.90049 A16 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A17 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A18 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A19 1.90057 0.00000 -0.00002 -0.00003 -0.00004 1.90052 A20 1.90053 0.00000 -0.00002 -0.00002 -0.00004 1.90049 A21 1.90053 0.00000 -0.00002 -0.00002 -0.00004 1.90049 A22 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A23 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A24 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A25 1.90053 0.00000 -0.00002 -0.00002 -0.00004 1.90049 A26 1.90057 0.00000 -0.00002 -0.00003 -0.00004 1.90052 A27 1.90053 0.00000 -0.00002 -0.00002 -0.00004 1.90049 A28 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A29 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A30 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D13 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D14 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04723 D15 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D16 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D17 1.04722 0.00000 0.00000 0.00000 0.00000 1.04723 D18 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D21 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D22 1.04722 0.00000 0.00000 0.00000 0.00000 1.04723 D23 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D24 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D25 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04723 D26 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D27 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D28 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D31 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D32 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04723 D33 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D34 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D35 1.04722 0.00000 0.00000 0.00000 0.00000 1.04723 D36 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.879576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5093 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.47 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.47 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.47 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4724 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4724 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4724 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8934 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8934 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8934 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0428 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0428 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0428 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8921 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8944 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8921 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0433 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0434 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0433 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8944 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8921 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8921 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0433 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0433 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0434 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8921 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8944 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8921 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0433 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0434 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0433 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9996 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -59.9996 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.9982 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0014 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 59.999 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -59.999 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.0014 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.9982 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -180.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.9996 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.9996 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 60.0014 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -179.9982 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -59.999 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0014 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.999 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9982 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9996 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -59.9996 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 179.9982 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0014 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 59.999 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -59.999 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.0014 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -179.9982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000099 2 6 0 0.000000 0.000000 1.509456 3 1 0 0.000000 1.031528 1.862494 4 1 0 -0.893330 -0.515764 1.862494 5 1 0 0.893330 -0.515764 1.862494 6 6 0 0.000000 -1.423033 -0.502986 7 1 0 -0.893330 -1.927775 -0.134372 8 1 0 0.000000 -1.412079 -1.593195 9 1 0 0.893330 -1.927775 -0.134372 10 6 0 1.232383 0.711517 -0.502986 11 1 0 1.222896 0.706040 -1.593195 12 1 0 1.222837 1.737534 -0.134372 13 1 0 2.116167 0.190241 -0.134372 14 6 0 -1.232383 0.711517 -0.502986 15 1 0 -1.222837 1.737534 -0.134372 16 1 0 -1.222896 0.706040 -1.593195 17 1 0 -2.116167 0.190241 -0.134372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509356 0.000000 3 H 2.128982 1.090269 0.000000 4 H 2.128982 1.090269 1.786660 0.000000 5 H 2.128982 1.090269 1.786660 1.786660 0.000000 6 C 1.509344 2.464740 3.408866 2.686386 2.686386 7 H 2.128952 2.686358 3.680080 2.445659 3.028762 8 H 2.128980 3.408872 4.232376 3.680110 3.680110 9 H 2.128952 2.686358 3.680080 3.028762 2.445659 10 C 1.509344 2.464740 2.686386 3.408866 2.686386 11 H 2.128980 3.408872 3.680110 4.232376 3.680110 12 H 2.128952 2.686358 2.445659 3.680080 3.028762 13 H 2.128952 2.686358 3.028762 3.680080 2.445659 14 C 1.509344 2.464740 2.686386 2.686386 3.408866 15 H 2.128952 2.686358 2.445659 3.028762 3.680080 16 H 2.128980 3.408872 3.680110 3.680110 4.232376 17 H 2.128952 2.686358 3.028762 2.445659 3.680080 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 H 1.090264 1.786658 0.000000 9 H 1.090266 1.786660 1.786658 0.000000 10 C 2.464766 3.408869 2.686444 2.686390 0.000000 11 H 2.686444 3.680157 2.445793 3.028821 1.090264 12 H 3.408869 4.232334 3.680157 3.680090 1.090266 13 H 2.686390 3.680090 3.028821 2.445673 1.090266 14 C 2.464766 2.686390 2.686444 3.408869 2.464766 15 H 3.408869 3.680090 3.680157 4.232334 2.686390 16 H 2.686444 3.028821 2.445793 3.680157 2.686444 17 H 2.686390 2.445673 3.028821 3.680090 3.408869 11 12 13 14 15 11 H 0.000000 12 H 1.786658 0.000000 13 H 1.786658 1.786660 0.000000 14 C 2.686444 2.686390 3.408869 0.000000 15 H 3.028821 2.445673 3.680090 1.090266 0.000000 16 H 2.445793 3.028821 3.680157 1.090264 1.786658 17 H 3.680157 3.680090 4.232334 1.090266 1.786660 16 17 16 H 0.000000 17 H 1.786658 0.000000 Stoichiometry C4H12N(1+) Framework group C3V[C3(CN),3SGV(CH2),X(H6)] Deg. of freedom 10 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000025 2 6 0 0.000000 0.000000 -1.509331 3 1 0 0.000000 -1.031528 -1.862370 4 1 0 -0.893330 0.515764 -1.862370 5 1 0 0.893330 0.515764 -1.862370 6 6 0 0.000000 1.423033 0.503110 7 1 0 -0.893330 1.927775 0.134496 8 1 0 0.000000 1.412079 1.593319 9 1 0 0.893330 1.927775 0.134496 10 6 0 1.232383 -0.711517 0.503110 11 1 0 1.222896 -0.706040 1.593319 12 1 0 1.222837 -1.737534 0.134496 13 1 0 2.116167 -0.190241 0.134496 14 6 0 -1.232383 -0.711517 0.503110 15 1 0 -1.222837 -1.737534 0.134496 16 1 0 -1.222896 -0.706040 1.593319 17 1 0 -2.116167 -0.190241 0.134496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177230 4.6177230 4.6176627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92555 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01167 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29166 0.29167 0.29167 0.29684 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54823 0.54823 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27498 1.30288 Alpha virt. eigenvalues -- 1.30288 1.30289 1.58822 1.61884 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63898 1.63898 1.69276 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82221 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86849 1.86849 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91309 1.92359 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10490 2.10492 2.21811 2.21811 2.21811 Alpha virt. eigenvalues -- 2.40709 2.40709 2.44135 2.44135 2.44137 Alpha virt. eigenvalues -- 2.47235 2.47833 2.47833 2.47833 2.66389 Alpha virt. eigenvalues -- 2.66389 2.66390 2.71253 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75264 2.95955 3.03733 3.03734 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20506 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23308 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780241 0.240694 -0.028839 -0.028839 -0.028839 0.240688 2 C 0.240694 4.928836 0.390104 0.390104 0.390104 -0.045940 3 H -0.028839 0.390104 0.499908 -0.023034 -0.023034 0.003863 4 H -0.028839 0.390104 -0.023034 0.499908 -0.023034 -0.002991 5 H -0.028839 0.390104 -0.023034 -0.023034 0.499908 -0.002991 6 C 0.240688 -0.045940 0.003863 -0.002991 -0.002991 4.928812 7 H -0.028840 -0.002991 0.000010 0.003156 -0.000389 0.390106 8 H -0.028838 0.003863 -0.000192 0.000010 0.000010 0.390105 9 H -0.028840 -0.002991 0.000010 -0.000389 0.003156 0.390106 10 C 0.240688 -0.045940 -0.002991 0.003863 -0.002991 -0.045937 11 H -0.028838 0.003863 0.000010 -0.000192 0.000010 -0.002990 12 H -0.028840 -0.002991 0.003156 0.000010 -0.000389 0.003863 13 H -0.028840 -0.002991 -0.000389 0.000010 0.003156 -0.002991 14 C 0.240688 -0.045940 -0.002991 -0.002991 0.003863 -0.045937 15 H -0.028840 -0.002991 0.003156 -0.000389 0.000010 0.003863 16 H -0.028838 0.003863 0.000010 0.000010 -0.000192 -0.002990 17 H -0.028840 -0.002991 -0.000389 0.003156 0.000010 -0.002991 7 8 9 10 11 12 1 N -0.028840 -0.028838 -0.028840 0.240688 -0.028838 -0.028840 2 C -0.002991 0.003863 -0.002991 -0.045940 0.003863 -0.002991 3 H 0.000010 -0.000192 0.000010 -0.002991 0.000010 0.003156 4 H 0.003156 0.000010 -0.000389 0.003863 -0.000192 0.000010 5 H -0.000389 0.000010 0.003156 -0.002991 0.000010 -0.000389 6 C 0.390106 0.390105 0.390106 -0.045937 -0.002990 0.003863 7 H 0.499912 -0.023034 -0.023034 0.003863 0.000010 -0.000192 8 H -0.023034 0.499906 -0.023034 -0.002990 0.003155 0.000010 9 H -0.023034 -0.023034 0.499912 -0.002991 -0.000389 0.000010 10 C 0.003863 -0.002990 -0.002991 4.928812 0.390105 0.390106 11 H 0.000010 0.003155 -0.000389 0.390105 0.499906 -0.023034 12 H -0.000192 0.000010 0.000010 0.390106 -0.023034 0.499912 13 H 0.000010 -0.000389 0.003156 0.390106 -0.023034 -0.023034 14 C -0.002991 -0.002990 0.003863 -0.045937 -0.002990 -0.002991 15 H 0.000010 0.000010 -0.000192 -0.002991 -0.000389 0.003156 16 H -0.000389 0.003155 0.000010 -0.002990 0.003155 -0.000389 17 H 0.003156 -0.000389 0.000010 0.003863 0.000010 0.000010 13 14 15 16 17 1 N -0.028840 0.240688 -0.028840 -0.028838 -0.028840 2 C -0.002991 -0.045940 -0.002991 0.003863 -0.002991 3 H -0.000389 -0.002991 0.003156 0.000010 -0.000389 4 H 0.000010 -0.002991 -0.000389 0.000010 0.003156 5 H 0.003156 0.003863 0.000010 -0.000192 0.000010 6 C -0.002991 -0.045937 0.003863 -0.002990 -0.002991 7 H 0.000010 -0.002991 0.000010 -0.000389 0.003156 8 H -0.000389 -0.002990 0.000010 0.003155 -0.000389 9 H 0.003156 0.003863 -0.000192 0.000010 0.000010 10 C 0.390106 -0.045937 -0.002991 -0.002990 0.003863 11 H -0.023034 -0.002990 -0.000389 0.003155 0.000010 12 H -0.023034 -0.002991 0.003156 -0.000389 0.000010 13 H 0.499912 0.003863 0.000010 0.000010 -0.000192 14 C 0.003863 4.928812 0.390106 0.390105 0.390106 15 H 0.000010 0.390106 0.499912 -0.023034 -0.023034 16 H 0.000010 0.390105 -0.023034 0.499906 -0.023034 17 H -0.000192 0.390106 -0.023034 -0.023034 0.499912 Mulliken charges: 1 1 N -0.396930 2 C -0.195664 3 H 0.181630 4 H 0.181630 5 H 0.181630 6 C -0.195647 7 H 0.181626 8 H 0.181630 9 H 0.181626 10 C -0.195647 11 H 0.181630 12 H 0.181626 13 H 0.181626 14 C -0.195647 15 H 0.181626 16 H 0.181630 17 H 0.181626 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396930 2 C 0.349226 6 C 0.349235 10 C 0.349235 14 C 0.349235 Electronic spatial extent (au): = 447.1091 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= -25.8385 YY= -25.8385 ZZ= -25.8384 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8039 ZZZ= -1.1367 XYY= 0.0000 XXY= -0.8039 XXZ= 0.5685 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5685 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5212 YYYY= -171.5212 ZZZZ= -168.3252 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.5128 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.1737 XXZZ= -60.3631 YYZZ= -60.3631 XXYZ= -4.5128 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130920824788D+02 E-N=-9.116438618634D+02 KE= 2.120109366945D+02 Symmetry A' KE= 1.658225384136D+02 Symmetry A" KE= 4.618839828089D+01 1|1| IMPERIAL COLLEGE-SKCH-135-049|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| MSS3117|03-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine||Optimisation of NMe4+||1,1|N,0.,-0.0000000014,0.000 099455|C,0.,-0.0000000014,1.5094556201|H,0.,1.0315284876,1.8624942329| H,-0.8933298762,-0.5157642459,1.8624942329|H,0.8933298762,-0.515764245 9,1.8624942329|C,0.,-1.4230332556,-0.5029858964|H,-0.8933301422,-1.927 7745939,-0.1343715753|H,0.,-1.4120790498,-1.5931949102|H,0.8933301422, -1.9277745939,-0.1343715753|C,1.2323829486,0.7115166257,-0.5029858964| H,1.222896328,0.7060395228,-1.5931949102|H,1.2228366988,1.7375338919,- 0.1343715753|H,2.1161668409,0.1902406977,-0.1343715753|C,-1.2323829486 ,0.7115166257,-0.5029858964|H,-1.2228366988,1.7375338919,-0.1343715753 |H,-1.222896328,0.7060395228,-1.5931949102|H,-2.1161668409,0.190240697 7,-0.1343715753||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.1812735|R MSD=4.082e-009|RMSF=4.487e-005|Dipole=0.,0.,0.0000094|Quadrupole=-0.00 00207,-0.0000207,0.0000415,0.,0.,0.|PG=C03V [C3(C1N1),3SGV(C1H2),X(H6) ]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 19:53:16 2019.