Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\Project\[N(CH3)4]+_opt_631g_ dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.0297 -1.00081 0.52737 H -0.95196 -1.91805 -0.05801 H -0.81236 -1.19969 1.57772 H -2.02338 -0.56362 0.42016 C -0.28419 0.29513 -1.4738 H -1.28754 0.71549 -1.55516 H 0.45821 1.00915 -1.83302 H -0.21606 -0.63903 -2.03303 C 1.40391 -0.59116 0.14016 H 2.12437 0.13469 -0.23947 H 1.58934 -0.7957 1.19553 H 1.45047 -1.51349 -0.44049 C -0.09001 1.29684 0.80628 H 0.11479 1.06823 1.85309 H 0.64997 1.99786 0.41767 H -1.09585 1.70422 0.69506 N 0. -0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,4) 1.0909 estimate D2E/DX2 ! ! R4 R(1,17) 1.5297 estimate D2E/DX2 ! ! R5 R(5,6) 1.0909 estimate D2E/DX2 ! ! R6 R(5,7) 1.0909 estimate D2E/DX2 ! ! R7 R(5,8) 1.0909 estimate D2E/DX2 ! ! R8 R(5,17) 1.5297 estimate D2E/DX2 ! ! R9 R(9,10) 1.0909 estimate D2E/DX2 ! ! R10 R(9,11) 1.0909 estimate D2E/DX2 ! ! R11 R(9,12) 1.0909 estimate D2E/DX2 ! ! R12 R(9,17) 1.5297 estimate D2E/DX2 ! ! R13 R(13,14) 1.0909 estimate D2E/DX2 ! ! R14 R(13,15) 1.0909 estimate D2E/DX2 ! ! R15 R(13,16) 1.0909 estimate D2E/DX2 ! ! R16 R(13,17) 1.5297 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.4376 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4353 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.4893 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.4364 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.4885 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.4857 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.4366 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.4375 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.4866 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.4372 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.4882 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.4867 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.4364 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.4355 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.4877 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.436 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.4879 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.4895 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.4357 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.4379 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.4867 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.4356 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.4886 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.4885 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4725 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4705 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4721 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4705 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4705 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9874 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0145 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.9859 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.99 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.9881 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0114 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0109 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.9872 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.9877 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.006 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -179.9919 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -59.9926 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9943 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -59.9922 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.0071 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.9939 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.0082 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -179.9925 estimate D2E/DX2 ! ! D19 D(10,9,17,1) -179.9687 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.03 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.9693 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -59.9689 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -179.9702 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0306 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0316 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -59.9697 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.969 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9874 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9864 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0133 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9863 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0147 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9855 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.014 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.985 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9853 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 -1.029701 -1.000813 0.527370 2 1 0 -0.951964 -1.918046 -0.058009 3 1 0 -0.812364 -1.199691 1.577723 4 1 0 -2.023375 -0.563619 0.420160 5 6 0 -0.284193 0.295130 -1.473796 6 1 0 -1.287539 0.715486 -1.555155 7 1 0 0.458214 1.009149 -1.833016 8 1 0 -0.216061 -0.639027 -2.033031 9 6 0 1.403908 -0.591156 0.140155 10 1 0 2.124365 0.134690 -0.239474 11 1 0 1.589339 -0.795696 1.195527 12 1 0 1.450466 -1.513493 -0.440493 13 6 0 -0.090014 1.296839 0.806276 14 1 0 0.114789 1.068233 1.853090 15 1 0 0.649971 1.997861 0.417671 16 1 0 -1.095854 1.704221 0.695062 17 7 0 0.000002 -0.000010 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090884 0.000000 3 H 1.090885 1.791966 0.000000 4 H 1.090881 1.791937 1.791951 0.000000 5 C 2.497982 2.710815 3.438782 2.710954 0.000000 6 H 2.710917 3.047876 3.702515 2.465651 1.090881 7 H 3.438788 3.702394 4.257521 3.702524 1.090885 8 H 2.710821 2.465391 3.702359 3.047986 1.090887 9 C 2.498041 2.711096 2.710863 3.438812 2.498004 10 H 3.438830 3.702763 3.702317 4.257523 2.711170 11 H 2.710697 3.047826 2.465251 3.702264 3.438795 12 H 2.711241 2.466096 3.048289 3.702777 2.710696 13 C 2.498000 3.438813 2.711011 2.710770 2.497970 14 H 2.710783 3.702448 2.465546 3.047618 3.438756 15 H 3.438805 4.257557 3.702497 3.702427 2.711015 16 H 2.711034 3.702518 3.048305 2.465556 2.710770 17 N 1.529715 2.142070 2.142060 2.142021 1.529678 6 7 8 9 10 6 H 0.000000 7 H 1.791954 0.000000 8 H 1.791964 1.791965 0.000000 9 C 3.438790 2.710852 2.710965 0.000000 10 H 3.702625 2.465789 3.048455 1.090884 0.000000 11 H 4.257505 3.702564 3.702378 1.090886 1.791954 12 H 3.702363 3.047525 2.465397 1.090883 1.791942 13 C 2.710792 2.710937 3.438769 2.498008 2.710656 14 H 3.702309 3.702541 4.257480 2.711005 3.047741 15 H 3.048028 2.465748 3.702584 2.710802 2.465174 16 H 2.465323 3.047857 3.702342 3.438821 3.702242 17 N 2.142000 2.142023 2.142007 1.529723 2.142056 11 12 13 14 15 11 H 0.000000 12 H 1.791949 0.000000 13 C 2.711171 3.438819 0.000000 14 H 2.465952 3.702684 1.090882 0.000000 15 H 3.048185 3.702276 1.090882 1.791942 0.000000 16 H 3.702744 4.257571 1.090891 1.791973 1.791947 17 N 2.142060 2.142078 1.529713 2.142033 2.142057 16 17 16 H 0.000000 17 N 2.142062 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033984 0.990903 -0.537604 2 1 0 -0.959760 1.914661 0.037888 3 1 0 -0.817873 1.179408 -1.590121 4 1 0 -2.025823 0.550835 -0.425286 5 6 0 -0.282407 -0.280489 1.476995 6 1 0 -1.283997 -0.704037 1.563287 7 1 0 0.463048 -0.987589 1.843514 8 1 0 -0.217868 0.659872 2.026168 9 6 0 1.401429 0.595339 -0.147088 10 1 0 2.124991 -0.123457 0.239975 11 1 0 1.585609 0.789322 -1.204670 12 1 0 1.444451 1.524023 0.423632 13 6 0 -0.085038 -1.305754 -0.792307 14 1 0 0.118419 -1.087536 -1.841598 15 1 0 0.657954 -1.999552 -0.396543 16 1 0 -1.089163 -1.716018 -0.676299 17 7 0 0.000002 0.000010 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5174603 4.5173766 4.5173275 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 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 211.1199103231 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 6.26D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.180450857 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64714 -10.41497 -10.41497 -10.41497 -10.41495 Alpha occ. eigenvalues -- -1.18256 -0.92031 -0.92031 -0.92030 -0.80605 Alpha occ. eigenvalues -- -0.69311 -0.69310 -0.69310 -0.62091 -0.62091 Alpha occ. eigenvalues -- -0.58112 -0.58112 -0.58111 -0.57644 -0.57644 Alpha occ. eigenvalues -- -0.57644 Alpha virt. eigenvalues -- -0.13551 -0.07488 -0.06798 -0.06798 -0.06797 Alpha virt. eigenvalues -- -0.02922 -0.02921 -0.02921 -0.00988 -0.00988 Alpha virt. eigenvalues -- -0.00734 -0.00734 -0.00733 0.03816 0.03816 Alpha virt. eigenvalues -- 0.03816 0.28963 0.28963 0.28963 0.29580 Alpha virt. eigenvalues -- 0.29580 0.36241 0.44741 0.44741 0.44742 Alpha virt. eigenvalues -- 0.54704 0.54704 0.54705 0.62456 0.62457 Alpha virt. eigenvalues -- 0.62458 0.67210 0.67754 0.67755 0.67755 Alpha virt. eigenvalues -- 0.72877 0.73256 0.73257 0.73257 0.74115 Alpha virt. eigenvalues -- 0.74115 0.77925 0.77925 0.77925 1.03892 Alpha virt. eigenvalues -- 1.03892 1.26319 1.26322 1.26323 1.29755 Alpha virt. eigenvalues -- 1.29755 1.29755 1.57470 1.60189 1.60189 Alpha virt. eigenvalues -- 1.60191 1.64045 1.64047 1.68136 1.68137 Alpha virt. eigenvalues -- 1.68138 1.82216 1.82217 1.82217 1.83543 Alpha virt. eigenvalues -- 1.86037 1.86038 1.86039 1.90353 1.90970 Alpha virt. eigenvalues -- 1.90971 1.90972 1.91366 1.91366 2.11036 Alpha virt. eigenvalues -- 2.11036 2.11037 2.21767 2.21768 2.21769 Alpha virt. eigenvalues -- 2.40124 2.40126 2.43730 2.43730 2.43731 Alpha virt. eigenvalues -- 2.45778 2.47082 2.47083 2.47083 2.66148 Alpha virt. eigenvalues -- 2.66149 2.66149 2.69948 2.69949 2.73557 Alpha virt. eigenvalues -- 2.73557 2.73558 2.95710 3.03836 3.03836 Alpha virt. eigenvalues -- 3.03837 3.20494 3.20494 3.20495 3.23069 Alpha virt. eigenvalues -- 3.23069 3.23070 3.31147 3.31147 3.93332 Alpha virt. eigenvalues -- 4.29726 4.32635 4.32635 4.32636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922143 0.389623 0.389623 0.389623 -0.043036 -0.002706 2 H 0.389623 0.499836 -0.023046 -0.023050 -0.002706 -0.000357 3 H 0.389623 -0.023046 0.499837 -0.023048 0.003575 0.000004 4 H 0.389623 -0.023050 -0.023048 0.499846 -0.002705 0.003041 5 C -0.043036 -0.002706 0.003575 -0.002705 4.922134 0.389626 6 H -0.002706 -0.000357 0.000004 0.003041 0.389626 0.499845 7 H 0.003576 0.000004 -0.000176 0.000004 0.389625 -0.023049 8 H -0.002707 0.003043 0.000004 -0.000357 0.389624 -0.023047 9 C -0.043032 -0.002702 -0.002708 0.003575 -0.043033 0.003575 10 H 0.003575 0.000004 0.000004 -0.000176 -0.002705 0.000004 11 H -0.002707 -0.000357 0.003043 0.000004 0.003575 -0.000176 12 H -0.002703 0.003038 -0.000356 0.000004 -0.002706 0.000004 13 C -0.043034 0.003575 -0.002706 -0.002706 -0.043037 -0.002707 14 H -0.002705 0.000004 0.003041 -0.000357 0.003576 0.000004 15 H 0.003575 -0.000176 0.000004 0.000004 -0.002705 -0.000357 16 H -0.002706 0.000004 -0.000356 0.003041 -0.002707 0.003043 17 N 0.236182 -0.028356 -0.028355 -0.028359 0.236181 -0.028360 7 8 9 10 11 12 1 C 0.003576 -0.002707 -0.043032 0.003575 -0.002707 -0.002703 2 H 0.000004 0.003043 -0.002702 0.000004 -0.000357 0.003038 3 H -0.000176 0.000004 -0.002708 0.000004 0.003043 -0.000356 4 H 0.000004 -0.000357 0.003575 -0.000176 0.000004 0.000004 5 C 0.389625 0.389624 -0.043033 -0.002705 0.003575 -0.002706 6 H -0.023049 -0.023047 0.003575 0.000004 -0.000176 0.000004 7 H 0.499843 -0.023048 -0.002704 0.003040 0.000004 -0.000357 8 H -0.023048 0.499846 -0.002708 -0.000356 0.000004 0.003043 9 C -0.002704 -0.002708 4.922148 0.389622 0.389622 0.389623 10 H 0.003040 -0.000356 0.389622 0.499840 -0.023048 -0.023048 11 H 0.000004 0.000004 0.389622 -0.023048 0.499839 -0.023048 12 H -0.000357 0.003043 0.389623 -0.023048 -0.023048 0.499833 13 C -0.002705 0.003576 -0.043033 -0.002708 -0.002704 0.003575 14 H 0.000004 -0.000176 -0.002703 -0.000357 0.003039 0.000004 15 H 0.003040 0.000004 -0.002708 0.003044 -0.000356 0.000004 16 H -0.000357 0.000004 0.003575 0.000004 0.000004 -0.000176 17 N -0.028359 -0.028359 0.236186 -0.028356 -0.028356 -0.028355 13 14 15 16 17 1 C -0.043034 -0.002705 0.003575 -0.002706 0.236182 2 H 0.003575 0.000004 -0.000176 0.000004 -0.028356 3 H -0.002706 0.003041 0.000004 -0.000356 -0.028355 4 H -0.002706 -0.000357 0.000004 0.003041 -0.028359 5 C -0.043037 0.003576 -0.002705 -0.002707 0.236181 6 H -0.002707 0.000004 -0.000357 0.003043 -0.028360 7 H -0.002705 0.000004 0.003040 -0.000357 -0.028359 8 H 0.003576 -0.000176 0.000004 0.000004 -0.028359 9 C -0.043033 -0.002703 -0.002708 0.003575 0.236186 10 H -0.002708 -0.000357 0.003044 0.000004 -0.028356 11 H -0.002704 0.003039 -0.000356 0.000004 -0.028356 12 H 0.003575 0.000004 0.000004 -0.000176 -0.028355 13 C 4.922144 0.389623 0.389623 0.389622 0.236183 14 H 0.389623 0.499843 -0.023048 -0.023047 -0.028358 15 H 0.389623 -0.023048 0.499840 -0.023049 -0.028355 16 H 0.389622 -0.023047 -0.023049 0.499843 -0.028357 17 N 0.236183 -0.028358 -0.028355 -0.028357 6.804589 Mulliken charges: 1 1 C -0.192584 2 H 0.181618 3 H 0.181615 4 H 0.181613 5 C -0.192576 6 H 0.181610 7 H 0.181613 8 H 0.181610 9 C -0.192595 10 H 0.181616 11 H 0.181618 12 H 0.181620 13 C -0.192583 14 H 0.181613 15 H 0.181615 16 H 0.181614 17 N -0.409037 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352261 5 C 0.352257 9 C 0.352259 13 C 0.352259 17 N -0.409037 Electronic spatial extent (au): = 454.5693 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7322 YY= -25.7323 ZZ= -25.7328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0002 ZZ= -0.0004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6183 YYY= -0.4053 ZZZ= 0.9746 XYY= -0.2607 XXY= 0.8343 XXZ= -0.2856 XZZ= -0.3567 YZZ= -0.4283 YYZ= -0.6897 XYZ= 0.1738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.8293 YYYY= -177.8572 ZZZZ= -172.8946 XXXY= 2.2098 XXXZ= 0.6293 YYYX= -2.0681 YYYZ= 4.7287 ZZZX= -2.8557 ZZZY= -1.6487 XXYY= -57.5544 XXZZ= -62.5174 YYZZ= -58.4819 XXYZ= -3.0801 YYXZ= 2.2268 ZZXY= -0.1414 N-N= 2.111199103231D+02 E-N=-9.076992812815D+02 KE= 2.118785534292D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006867090 0.006680870 -0.003518689 2 1 -0.000210768 0.000471396 0.000486047 3 1 -0.000309715 -0.000020438 -0.000640458 4 1 0.000517475 -0.000456254 0.000156917 5 6 0.001898546 -0.001967157 0.009824656 6 1 0.000640274 -0.000241095 -0.000179237 7 1 -0.000555475 -0.000443279 0.000015177 8 1 -0.000090946 0.000691127 0.000148879 9 6 -0.009361461 0.003936765 -0.000934373 10 1 -0.000277239 -0.000588821 0.000279788 11 1 0.000093607 0.000047900 -0.000702706 12 1 0.000182723 0.000540651 0.000419964 13 6 0.000604045 -0.008648275 -0.005371831 14 1 -0.000153644 0.000361529 -0.000589774 15 1 -0.000519977 -0.000278492 0.000391951 16 1 0.000679099 -0.000085169 0.000202359 17 7 -0.000003633 -0.000001258 0.000011330 ------------------------------------------------------------------- Cartesian Forces: Max 0.009824656 RMS 0.002877356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010200120 RMS 0.002269952 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 0.04733 Eigenvalues --- 0.04734 0.04734 0.05897 0.05897 0.05897 Eigenvalues --- 0.05897 0.05897 0.05897 0.05898 0.05898 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 0.29449 Eigenvalues --- 0.29450 0.29450 0.29453 0.34710 0.34710 Eigenvalues --- 0.34710 0.34711 0.34711 0.34711 0.34711 Eigenvalues --- 0.34711 0.34711 0.34711 0.34711 0.34711 RFO step: Lambda=-1.42882774D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01449386 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R2 2.06147 -0.00067 0.00000 -0.00194 -0.00194 2.05954 R3 2.06147 -0.00067 0.00000 -0.00192 -0.00192 2.05954 R4 2.89074 -0.01020 0.00000 -0.03447 -0.03447 2.85627 R5 2.06147 -0.00067 0.00000 -0.00192 -0.00192 2.05955 R6 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R7 2.06148 -0.00067 0.00000 -0.00193 -0.00193 2.05955 R8 2.89067 -0.01018 0.00000 -0.03440 -0.03440 2.85627 R9 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R10 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05955 R11 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R12 2.89076 -0.01020 0.00000 -0.03447 -0.03447 2.85629 R13 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R14 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R15 2.06148 -0.00068 0.00000 -0.00194 -0.00194 2.05954 R16 2.89074 -0.01020 0.00000 -0.03446 -0.03446 2.85628 A1 1.92750 -0.00023 0.00000 -0.00147 -0.00148 1.92602 A2 1.92746 -0.00023 0.00000 -0.00142 -0.00143 1.92603 A3 1.89350 0.00024 0.00000 0.00149 0.00149 1.89498 A4 1.92748 -0.00023 0.00000 -0.00145 -0.00145 1.92603 A5 1.89348 0.00024 0.00000 0.00149 0.00149 1.89497 A6 1.89343 0.00025 0.00000 0.00154 0.00154 1.89497 A7 1.92748 -0.00024 0.00000 -0.00146 -0.00147 1.92602 A8 1.92750 -0.00024 0.00000 -0.00147 -0.00147 1.92603 A9 1.89345 0.00025 0.00000 0.00155 0.00155 1.89499 A10 1.92749 -0.00024 0.00000 -0.00148 -0.00148 1.92601 A11 1.89348 0.00024 0.00000 0.00150 0.00150 1.89497 A12 1.89345 0.00025 0.00000 0.00154 0.00154 1.89499 A13 1.92748 -0.00023 0.00000 -0.00143 -0.00144 1.92604 A14 1.92746 -0.00023 0.00000 -0.00143 -0.00143 1.92603 A15 1.89347 0.00024 0.00000 0.00147 0.00147 1.89494 A16 1.92747 -0.00023 0.00000 -0.00143 -0.00144 1.92604 A17 1.89347 0.00025 0.00000 0.00152 0.00152 1.89499 A18 1.89350 0.00024 0.00000 0.00147 0.00147 1.89497 A19 1.92747 -0.00023 0.00000 -0.00144 -0.00144 1.92603 A20 1.92750 -0.00023 0.00000 -0.00145 -0.00145 1.92605 A21 1.89345 0.00025 0.00000 0.00155 0.00155 1.89500 A22 1.92746 -0.00023 0.00000 -0.00142 -0.00143 1.92604 A23 1.89348 0.00024 0.00000 0.00150 0.00150 1.89499 A24 1.89348 0.00023 0.00000 0.00143 0.00143 1.89491 A25 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A26 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91064 A27 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A28 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A29 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A30 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 D1 1.04698 0.00000 0.00000 0.00026 0.00026 1.04724 D2 -1.04745 0.00000 0.00000 0.00029 0.00029 -1.04716 D3 3.14135 0.00000 0.00000 0.00029 0.00029 -3.14154 D4 3.14142 0.00000 0.00000 0.00021 0.00021 -3.14156 D5 1.04699 0.00000 0.00000 0.00024 0.00024 1.04722 D6 -1.04740 0.00000 0.00000 0.00024 0.00024 -1.04715 D7 -1.04739 0.00000 0.00000 0.00022 0.00022 -1.04716 D8 3.14137 0.00000 0.00000 0.00025 0.00025 -3.14157 D9 1.04698 0.00000 0.00000 0.00026 0.00026 1.04724 D10 1.04730 0.00000 0.00000 -0.00024 -0.00024 1.04706 D11 -3.14145 0.00000 0.00000 -0.00025 -0.00025 3.14148 D12 -1.04707 0.00000 0.00000 -0.00026 -0.00026 -1.04733 D13 -3.14149 0.00000 0.00000 -0.00024 -0.00024 3.14145 D14 -1.04706 0.00000 0.00000 -0.00025 -0.00025 -1.04731 D15 1.04732 0.00000 0.00000 -0.00026 -0.00026 1.04706 D16 -1.04709 0.00000 0.00000 -0.00026 -0.00026 -1.04735 D17 1.04734 0.00000 0.00000 -0.00027 -0.00027 1.04707 D18 -3.14146 0.00000 0.00000 -0.00028 -0.00028 3.14144 D19 -3.14105 0.00000 0.00000 -0.00024 -0.00024 -3.14129 D20 1.04772 0.00000 0.00000 -0.00025 -0.00025 1.04747 D21 -1.04666 0.00000 0.00000 -0.00025 -0.00025 -1.04691 D22 -1.04665 0.00000 0.00000 -0.00023 -0.00023 -1.04689 D23 -3.14107 0.00000 0.00000 -0.00025 -0.00025 -3.14132 D24 1.04773 0.00000 0.00000 -0.00024 -0.00024 1.04749 D25 1.04775 0.00000 0.00000 -0.00023 -0.00023 1.04752 D26 -1.04667 0.00000 0.00000 -0.00024 -0.00024 -1.04691 D27 -3.14105 0.00000 0.00000 -0.00023 -0.00023 -3.14129 D28 1.04698 0.00000 0.00000 0.00015 0.00015 1.04713 D29 3.14136 0.00000 0.00000 0.00019 0.00019 3.14155 D30 -1.04743 0.00000 0.00000 0.00016 0.00016 -1.04727 D31 3.14135 0.00000 0.00000 0.00018 0.00018 3.14154 D32 -1.04745 0.00000 0.00000 0.00023 0.00023 -1.04723 D33 1.04695 0.00000 0.00000 0.00020 0.00020 1.04715 D34 -1.04744 0.00000 0.00000 0.00017 0.00017 -1.04727 D35 1.04694 0.00000 0.00000 0.00021 0.00021 1.04715 D36 3.14134 0.00000 0.00000 0.00018 0.00018 3.14152 Item Value Threshold Converged? Maximum Force 0.010200 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.033171 0.001800 NO RMS Displacement 0.014496 0.001200 NO Predicted change in Energy=-7.178758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017457 -0.988860 0.521083 2 1 0 -0.940815 -1.905989 -0.062701 3 1 0 -0.801721 -1.188419 1.570573 4 1 0 -2.010890 -0.553524 0.414425 5 6 0 -0.280777 0.291669 -1.456243 6 1 0 -1.283078 0.711563 -1.539237 7 1 0 0.460126 1.005166 -1.816501 8 1 0 -0.212825 -0.640734 -2.016433 9 6 0 1.387135 -0.584164 0.138474 10 1 0 2.108122 0.139871 -0.240674 11 1 0 1.573993 -0.788896 1.192502 12 1 0 1.435063 -1.505944 -0.441025 13 6 0 -0.088899 1.281359 0.796720 14 1 0 0.115661 1.054576 1.842916 15 1 0 0.649808 1.982894 0.409470 16 1 0 -1.093447 1.689497 0.686697 17 7 0 -0.000009 -0.000007 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 H 1.089861 1.789368 0.000000 4 H 1.089864 1.789377 1.789374 0.000000 5 C 2.468252 2.684643 3.409348 2.684594 0.000000 6 H 2.684569 3.024711 3.675942 2.438637 1.089865 7 H 3.409354 3.676041 4.228043 3.675931 1.089863 8 H 2.684699 2.438833 3.676053 3.024850 1.089865 9 C 2.468244 2.684594 2.684607 3.409349 2.468225 10 H 3.409333 3.676035 3.675888 4.228027 2.684676 11 H 2.684475 3.024516 2.438559 3.675894 3.409346 12 H 2.684750 2.438844 3.024987 3.676070 2.684434 13 C 2.468216 3.409333 2.684542 2.684585 2.468227 14 H 2.684554 3.675930 2.438603 3.024697 3.409345 15 H 3.409333 4.228054 3.675911 3.675970 2.684607 16 H 2.684549 3.675924 3.024688 2.438643 2.684502 17 N 1.511475 2.126456 2.126442 2.126446 1.511474 6 7 8 9 10 6 H 0.000000 7 H 1.789368 0.000000 8 H 1.789375 1.789364 0.000000 9 C 3.409349 2.684632 2.684529 0.000000 10 H 3.676049 2.438823 3.024807 1.089864 0.000000 11 H 4.228076 3.676066 3.675858 1.089865 1.789384 12 H 3.675826 3.024585 2.438449 1.089860 1.789374 13 C 2.684665 2.684517 3.409344 2.468226 2.684414 14 H 3.676015 3.675926 4.228067 2.684629 3.024555 15 H 3.024862 2.438622 3.675944 2.684563 2.438463 16 H 2.438668 3.024550 3.675920 3.409307 3.675786 17 N 2.126465 2.126448 2.126460 1.511484 2.126431 11 12 13 14 15 11 H 0.000000 12 H 1.789377 0.000000 13 C 2.684737 3.409330 0.000000 14 H 2.438885 3.676067 1.089863 0.000000 15 H 3.024910 3.675862 1.089863 1.789372 0.000000 16 H 3.676072 4.227998 1.089862 1.789388 1.789378 17 N 2.126473 2.126449 1.511476 2.126465 2.126458 16 17 16 H 0.000000 17 N 2.126401 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229548 -0.231858 0.847961 2 1 0 -0.961842 -0.087265 1.894493 3 1 0 -1.996274 0.483307 0.550530 4 1 0 -1.577729 -1.251368 0.683124 5 6 0 1.077930 -0.982677 0.396202 6 1 0 0.702076 -1.993200 0.236886 7 1 0 1.956331 -0.802894 -0.223387 8 1 0 1.318159 -0.829044 1.448102 9 6 0 0.500622 1.410111 0.213389 10 1 0 1.385817 1.561360 -0.404152 11 1 0 -0.286918 2.105647 -0.076119 12 1 0 0.747941 1.534904 1.267455 13 6 0 -0.349011 -0.195564 -1.457560 14 1 0 -1.126328 0.519137 -1.727341 15 1 0 0.546514 -0.025088 -2.054865 16 1 0 -0.707686 -1.215529 -1.594753 17 7 0 -0.000004 -0.000005 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127125 4.6126533 4.6126243 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 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 213.0084772392 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\Project\[N(CH3)4]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762774 -0.439998 -0.321254 -0.348388 Ang= -80.58 deg. 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 canonical form, NReq=43473790. 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) = -214.181216334 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001823907 0.001774996 -0.000940816 2 1 -0.000558284 -0.000412219 0.000358652 3 1 -0.000582473 -0.000509950 0.000143973 4 1 -0.000421422 -0.000594744 0.000296030 5 6 0.000502841 -0.000520848 0.002609851 6 1 -0.000017940 0.000100155 -0.000775528 7 1 -0.000249340 0.000062403 -0.000740864 8 1 -0.000163963 0.000281783 -0.000713667 9 6 -0.002496827 0.001048833 -0.000248534 10 1 0.000659652 -0.000416744 0.000124896 11 1 0.000728349 -0.000285924 -0.000067950 12 1 0.000745648 -0.000196423 0.000153032 13 6 0.000154874 -0.002296306 -0.001433136 14 1 -0.000076218 0.000724809 0.000292649 15 1 -0.000149429 0.000600102 0.000482283 16 1 0.000085286 0.000644124 0.000452225 17 7 0.000015339 -0.000004046 0.000006903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609851 RMS 0.000850079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836859 RMS 0.000451011 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= -7.65D-04 DEPred=-7.18D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 5.0454D-01 2.0884D-01 Trust test= 1.07D+00 RLast= 6.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05881 0.05881 0.05881 Eigenvalues --- 0.05881 0.05881 0.05882 0.05882 0.05882 Eigenvalues --- 0.14241 0.14384 0.14384 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29449 Eigenvalues --- 0.29450 0.29452 0.31033 0.34710 0.34710 Eigenvalues --- 0.34711 0.34711 0.34711 0.34711 0.34711 Eigenvalues --- 0.34711 0.34711 0.34711 0.34711 0.35100 RFO step: Lambda=-1.08533286D-04 EMin= 2.29998342D-03 Quartic linear search produced a step of 0.05655. Iteration 1 RMS(Cart)= 0.00311942 RMS(Int)= 0.00001539 Iteration 2 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00012 -0.00011 0.00032 0.00021 2.05975 R2 2.05954 0.00012 -0.00011 0.00032 0.00021 2.05975 R3 2.05954 0.00012 -0.00011 0.00032 0.00022 2.05976 R4 2.85627 -0.00039 -0.00195 -0.00198 -0.00393 2.85234 R5 2.05955 0.00011 -0.00011 0.00032 0.00021 2.05975 R6 2.05954 0.00012 -0.00011 0.00032 0.00021 2.05975 R7 2.05955 0.00012 -0.00011 0.00032 0.00021 2.05976 R8 2.85627 -0.00039 -0.00195 -0.00198 -0.00393 2.85235 R9 2.05954 0.00012 -0.00011 0.00032 0.00021 2.05976 R10 2.05955 0.00011 -0.00011 0.00031 0.00020 2.05975 R11 2.05954 0.00012 -0.00011 0.00032 0.00022 2.05975 R12 2.85629 -0.00039 -0.00195 -0.00199 -0.00393 2.85236 R13 2.05954 0.00012 -0.00011 0.00032 0.00021 2.05975 R14 2.05954 0.00011 -0.00011 0.00031 0.00020 2.05975 R15 2.05954 0.00012 -0.00011 0.00032 0.00021 2.05975 R16 2.85628 -0.00039 -0.00195 -0.00196 -0.00391 2.85237 A1 1.92602 -0.00080 -0.00008 -0.00529 -0.00539 1.92063 A2 1.92603 -0.00080 -0.00008 -0.00529 -0.00539 1.92064 A3 1.89498 0.00082 0.00008 0.00543 0.00549 1.90048 A4 1.92603 -0.00080 -0.00008 -0.00529 -0.00539 1.92064 A5 1.89497 0.00083 0.00008 0.00551 0.00558 1.90054 A6 1.89497 0.00083 0.00009 0.00550 0.00557 1.90054 A7 1.92602 -0.00080 -0.00008 -0.00527 -0.00537 1.92065 A8 1.92603 -0.00080 -0.00008 -0.00531 -0.00541 1.92062 A9 1.89499 0.00082 0.00009 0.00545 0.00552 1.90051 A10 1.92601 -0.00080 -0.00008 -0.00528 -0.00538 1.92063 A11 1.89497 0.00083 0.00008 0.00549 0.00555 1.90053 A12 1.89499 0.00083 0.00009 0.00548 0.00555 1.90053 A13 1.92604 -0.00080 -0.00008 -0.00532 -0.00542 1.92063 A14 1.92603 -0.00080 -0.00008 -0.00531 -0.00541 1.92062 A15 1.89494 0.00083 0.00008 0.00553 0.00559 1.90053 A16 1.92604 -0.00080 -0.00008 -0.00530 -0.00540 1.92064 A17 1.89499 0.00083 0.00009 0.00548 0.00555 1.90054 A18 1.89497 0.00083 0.00008 0.00548 0.00554 1.90051 A19 1.92603 -0.00080 -0.00008 -0.00529 -0.00539 1.92064 A20 1.92605 -0.00080 -0.00008 -0.00533 -0.00542 1.92063 A21 1.89500 0.00083 0.00009 0.00547 0.00554 1.90054 A22 1.92604 -0.00080 -0.00008 -0.00531 -0.00540 1.92063 A23 1.89499 0.00083 0.00008 0.00547 0.00553 1.90052 A24 1.89491 0.00084 0.00008 0.00554 0.00561 1.90052 A25 1.91066 0.00000 0.00000 -0.00007 -0.00007 1.91059 A26 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91064 A27 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A28 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91062 0.00000 0.00000 0.00006 0.00006 1.91068 D1 1.04724 0.00000 0.00001 0.00020 0.00021 1.04745 D2 -1.04716 0.00000 0.00002 0.00023 0.00025 -1.04692 D3 -3.14154 0.00000 0.00002 0.00015 0.00017 -3.14137 D4 -3.14156 0.00000 0.00001 0.00018 0.00020 -3.14136 D5 1.04722 0.00000 0.00001 0.00022 0.00023 1.04746 D6 -1.04715 0.00000 0.00001 0.00014 0.00016 -1.04700 D7 -1.04716 0.00000 0.00001 0.00021 0.00022 -1.04694 D8 -3.14157 0.00000 0.00001 0.00025 0.00026 -3.14130 D9 1.04724 0.00000 0.00001 0.00017 0.00019 1.04742 D10 1.04706 0.00000 -0.00001 0.00035 0.00034 1.04740 D11 3.14148 0.00000 -0.00001 0.00030 0.00029 -3.14142 D12 -1.04733 0.00000 -0.00001 0.00037 0.00036 -1.04697 D13 3.14145 0.00000 -0.00001 0.00036 0.00035 -3.14138 D14 -1.04731 0.00000 -0.00001 0.00032 0.00030 -1.04701 D15 1.04706 0.00000 -0.00001 0.00039 0.00037 1.04743 D16 -1.04735 0.00000 -0.00001 0.00039 0.00037 -1.04698 D17 1.04707 0.00000 -0.00002 0.00034 0.00032 1.04739 D18 3.14144 0.00000 -0.00002 0.00041 0.00039 -3.14135 D19 -3.14129 0.00000 -0.00001 -0.00064 -0.00066 3.14124 D20 1.04747 0.00000 -0.00001 -0.00056 -0.00057 1.04689 D21 -1.04691 0.00000 -0.00001 -0.00059 -0.00060 -1.04751 D22 -1.04689 0.00000 -0.00001 -0.00064 -0.00066 -1.04755 D23 -3.14132 0.00000 -0.00001 -0.00056 -0.00057 3.14129 D24 1.04749 0.00000 -0.00001 -0.00059 -0.00060 1.04689 D25 1.04752 0.00000 -0.00001 -0.00065 -0.00066 1.04686 D26 -1.04691 0.00000 -0.00001 -0.00057 -0.00058 -1.04749 D27 -3.14129 0.00000 -0.00001 -0.00060 -0.00061 3.14129 D28 1.04713 0.00000 0.00001 0.00040 0.00041 1.04753 D29 3.14155 0.00000 0.00001 0.00032 0.00033 -3.14131 D30 -1.04727 0.00000 0.00001 0.00036 0.00037 -1.04690 D31 3.14154 0.00000 0.00001 0.00039 0.00040 -3.14125 D32 -1.04723 0.00000 0.00001 0.00031 0.00032 -1.04690 D33 1.04715 0.00000 0.00001 0.00035 0.00036 1.04751 D34 -1.04727 0.00000 0.00001 0.00041 0.00042 -1.04686 D35 1.04715 0.00000 0.00001 0.00033 0.00034 1.04749 D36 3.14152 0.00000 0.00001 0.00037 0.00038 -3.14129 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.007678 0.001800 NO RMS Displacement 0.003117 0.001200 NO Predicted change in Energy=-5.705947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016053 -0.987532 0.520242 2 1 0 -0.943608 -1.907209 -0.060267 3 1 0 -0.805204 -1.190859 1.570119 4 1 0 -2.012042 -0.557255 0.415742 5 6 0 -0.280352 0.291338 -1.454210 6 1 0 -1.281939 0.712009 -1.543125 7 1 0 0.458245 1.004562 -1.820039 8 1 0 -0.214048 -0.638215 -2.019526 9 6 0 1.385239 -0.583373 0.138303 10 1 0 2.110809 0.136640 -0.240086 11 1 0 1.577825 -0.789695 1.191099 12 1 0 1.438742 -1.506276 -0.439131 13 6 0 -0.088828 1.279592 0.795698 14 1 0 0.115320 1.058639 1.843338 15 1 0 0.647938 1.985445 0.412315 16 1 0 -1.092073 1.692235 0.689550 17 7 0 0.000018 0.000012 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089974 0.000000 3 H 1.089973 1.786189 0.000000 4 H 1.089978 1.786200 1.786197 0.000000 5 C 2.464797 2.686372 3.408658 2.686184 0.000000 6 H 2.686376 3.028801 3.679738 2.445658 1.089975 7 H 3.408652 3.679728 4.231944 3.679716 1.089975 8 H 2.686197 2.445669 3.679733 3.028179 1.089976 9 C 2.464838 2.686168 2.686481 3.408691 2.464835 10 H 3.408684 3.679553 3.679977 4.231962 2.686202 11 H 2.686520 3.028593 2.446102 3.679993 3.408682 12 H 2.686171 2.445379 3.028510 3.679587 2.686464 13 C 2.464847 3.408669 2.686270 2.686471 2.464835 14 H 2.686523 3.679849 2.445865 3.028995 3.408684 15 H 3.408681 4.231915 3.679815 3.679787 2.686194 16 H 2.686186 3.679710 3.028189 2.445715 2.686468 17 N 1.509394 2.128745 2.128792 2.128792 1.509396 6 7 8 9 10 6 H 0.000000 7 H 1.786199 0.000000 8 H 1.786184 1.786194 0.000000 9 C 3.408673 2.686253 2.686438 0.000000 10 H 3.679633 2.445507 3.028492 1.089976 0.000000 11 H 4.231943 3.679642 3.679927 1.089971 1.786186 12 H 3.679904 3.028628 2.445995 1.089974 1.786187 13 C 2.686217 2.686450 3.408687 2.464889 2.686557 14 H 3.679758 3.679789 4.231963 2.686269 3.028649 15 H 3.028170 2.445714 3.679737 2.686544 2.446160 16 H 2.445758 3.028930 3.679812 3.408716 3.680021 17 N 2.128771 2.128785 2.128789 1.509402 2.128792 11 12 13 14 15 11 H 0.000000 12 H 1.786192 0.000000 13 C 2.686265 3.408714 0.000000 14 H 2.445542 3.679660 1.089975 0.000000 15 H 3.028630 3.680006 1.089971 1.786191 0.000000 16 H 3.679659 4.231953 1.089974 1.786189 1.786189 17 N 2.128795 2.128776 1.509409 2.128800 2.128786 16 17 16 H 0.000000 17 N 2.128786 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085028 -0.993758 1.132899 2 1 0 1.006192 -1.567393 1.030707 3 1 0 0.085420 -0.451748 2.078556 4 1 0 -0.776848 -1.659218 1.084067 5 6 0 -0.001777 -0.737395 -1.316993 6 1 0 -0.863238 -1.404511 -1.346757 7 1 0 -0.063163 -0.011548 -2.127808 8 1 0 0.919819 -1.313402 -1.400203 9 6 0 1.188645 0.928669 0.055063 10 1 0 1.118017 1.641418 -0.766551 11 1 0 1.180578 1.456096 1.008894 12 1 0 2.101117 0.339880 -0.038556 13 6 0 -1.271900 0.802479 0.129032 14 1 0 -1.260654 1.330889 1.082290 15 1 0 -1.323832 1.516183 -0.693140 16 1 0 -2.123377 0.123227 0.088443 17 7 0 0.000000 0.000022 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178312 4.6177420 4.6176742 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 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 213.1020562343 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\Project\[N(CH3)4]+_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.722112 -0.363092 -0.570080 0.147400 Ang= -87.54 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181272526 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000069666 0.000067083 -0.000030780 2 1 0.000005781 -0.000108055 -0.000070875 3 1 0.000030439 -0.000020659 0.000122852 4 1 -0.000114803 0.000053492 -0.000010516 5 6 0.000017780 -0.000016289 0.000094004 6 1 -0.000117925 0.000049635 -0.000008473 7 1 0.000087820 0.000084775 -0.000039367 8 1 0.000012212 -0.000111120 -0.000058924 9 6 -0.000097022 0.000042246 -0.000008644 10 1 0.000081925 0.000090726 -0.000044173 11 1 0.000017837 -0.000024707 0.000126673 12 1 0.000003332 -0.000107855 -0.000069938 13 6 0.000012700 -0.000082982 -0.000053682 14 1 0.000023643 -0.000030674 0.000123108 15 1 0.000090273 0.000080819 -0.000048069 16 1 -0.000119596 0.000044107 -0.000017469 17 7 -0.000004062 -0.000010543 -0.000005728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126673 RMS 0.000068582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130152 RMS 0.000049375 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= -5.62D-05 DEPred=-5.71D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4203D-02 Trust test= 9.85D-01 RLast= 2.81D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05822 0.05822 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05823 Eigenvalues --- 0.14384 0.14384 0.14451 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.29449 Eigenvalues --- 0.29450 0.29452 0.30860 0.34710 0.34710 Eigenvalues --- 0.34711 0.34711 0.34711 0.34711 0.34711 Eigenvalues --- 0.34711 0.34711 0.34711 0.34711 0.35300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.38127315D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99581 0.00419 Iteration 1 RMS(Cart)= 0.00040242 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R2 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R3 2.05976 0.00013 0.00000 0.00036 0.00036 2.06012 R4 2.85234 0.00002 0.00002 0.00001 0.00003 2.85237 R5 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R6 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R7 2.05976 0.00013 0.00000 0.00036 0.00036 2.06012 R8 2.85235 0.00001 0.00002 0.00001 0.00002 2.85237 R9 2.05976 0.00013 0.00000 0.00037 0.00037 2.06013 R10 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R11 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R12 2.85236 0.00001 0.00002 -0.00002 0.00000 2.85235 R13 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R14 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R15 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R16 2.85237 0.00001 0.00002 0.00000 0.00001 2.85238 A1 1.92063 0.00000 0.00002 -0.00001 0.00002 1.92065 A2 1.92064 0.00000 0.00002 -0.00002 0.00000 1.92065 A3 1.90048 0.00000 -0.00002 0.00006 0.00003 1.90051 A4 1.92064 0.00000 0.00002 -0.00002 0.00000 1.92064 A5 1.90054 -0.00001 -0.00002 -0.00003 -0.00005 1.90049 A6 1.90054 0.00000 -0.00002 0.00002 -0.00001 1.90053 A7 1.92065 0.00000 0.00002 -0.00001 0.00001 1.92066 A8 1.92062 0.00001 0.00002 0.00001 0.00004 1.92065 A9 1.90051 0.00000 -0.00002 0.00004 0.00002 1.90053 A10 1.92063 0.00001 0.00002 -0.00001 0.00001 1.92065 A11 1.90053 0.00000 -0.00002 0.00001 -0.00002 1.90051 A12 1.90053 -0.00001 -0.00002 -0.00004 -0.00006 1.90047 A13 1.92063 0.00001 0.00002 -0.00001 0.00002 1.92064 A14 1.92062 0.00001 0.00002 0.00000 0.00003 1.92065 A15 1.90053 -0.00001 -0.00002 -0.00002 -0.00004 1.90049 A16 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A17 1.90054 -0.00001 -0.00002 0.00000 -0.00002 1.90052 A18 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90051 A19 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A20 1.92063 0.00001 0.00002 0.00000 0.00002 1.92065 A21 1.90054 0.00000 -0.00002 0.00001 -0.00002 1.90052 A22 1.92063 0.00001 0.00002 0.00000 0.00003 1.92066 A23 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90051 A24 1.90052 -0.00001 -0.00002 -0.00002 -0.00004 1.90047 A25 1.91059 0.00000 0.00000 0.00007 0.00007 1.91066 A26 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A30 1.91068 0.00000 0.00000 -0.00006 -0.00006 1.91062 D1 1.04745 0.00000 0.00000 -0.00070 -0.00070 1.04675 D2 -1.04692 0.00000 0.00000 -0.00075 -0.00075 -1.04767 D3 -3.14137 0.00000 0.00000 -0.00068 -0.00068 3.14113 D4 -3.14136 0.00000 0.00000 -0.00069 -0.00069 3.14114 D5 1.04746 0.00000 0.00000 -0.00074 -0.00074 1.04672 D6 -1.04700 0.00000 0.00000 -0.00067 -0.00067 -1.04766 D7 -1.04694 0.00000 0.00000 -0.00072 -0.00072 -1.04766 D8 -3.14130 0.00000 0.00000 -0.00077 -0.00077 3.14111 D9 1.04742 0.00000 0.00000 -0.00070 -0.00070 1.04673 D10 1.04740 0.00000 0.00000 -0.00039 -0.00039 1.04700 D11 -3.14142 0.00000 0.00000 -0.00034 -0.00034 3.14143 D12 -1.04697 0.00000 0.00000 -0.00042 -0.00042 -1.04740 D13 -3.14138 0.00000 0.00000 -0.00038 -0.00038 3.14142 D14 -1.04701 0.00000 0.00000 -0.00033 -0.00033 -1.04734 D15 1.04743 0.00000 0.00000 -0.00041 -0.00041 1.04702 D16 -1.04698 0.00000 0.00000 -0.00041 -0.00041 -1.04739 D17 1.04739 0.00000 0.00000 -0.00036 -0.00036 1.04704 D18 -3.14135 0.00000 0.00000 -0.00044 -0.00044 3.14140 D19 3.14124 0.00000 0.00000 0.00061 0.00061 -3.14134 D20 1.04689 0.00000 0.00000 0.00051 0.00052 1.04741 D21 -1.04751 0.00000 0.00000 0.00057 0.00057 -1.04695 D22 -1.04755 0.00000 0.00000 0.00059 0.00059 -1.04695 D23 3.14129 0.00000 0.00000 0.00050 0.00050 -3.14139 D24 1.04689 0.00000 0.00000 0.00055 0.00055 1.04744 D25 1.04686 0.00000 0.00000 0.00060 0.00060 1.04746 D26 -1.04749 0.00000 0.00000 0.00051 0.00051 -1.04698 D27 3.14129 0.00000 0.00000 0.00056 0.00056 -3.14134 D28 1.04753 0.00000 0.00000 -0.00037 -0.00038 1.04716 D29 -3.14131 0.00000 0.00000 -0.00030 -0.00030 3.14158 D30 -1.04690 0.00000 0.00000 -0.00034 -0.00035 -1.04724 D31 -3.14125 0.00000 0.00000 -0.00036 -0.00036 3.14158 D32 -1.04690 0.00000 0.00000 -0.00029 -0.00029 -1.04719 D33 1.04751 0.00000 0.00000 -0.00033 -0.00033 1.04718 D34 -1.04686 0.00000 0.00000 -0.00036 -0.00036 -1.04722 D35 1.04749 0.00000 0.00000 -0.00029 -0.00029 1.04720 D36 -3.14129 0.00000 0.00000 -0.00033 -0.00033 3.14156 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001458 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-2.981008D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0001 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.09 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.09 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.09 -DE/DX = 0.0001 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.09 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.09 -DE/DX = 0.0001 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0001 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.09 -DE/DX = 0.0001 ! ! R14 R(13,15) 1.09 -DE/DX = 0.0001 ! ! R15 R(13,16) 1.09 -DE/DX = 0.0001 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0441 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0447 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8894 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0445 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8931 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8928 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0449 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0433 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8912 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0443 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8923 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8925 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0438 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0437 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8924 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0445 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8929 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8913 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0444 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0439 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8926 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0442 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8918 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8916 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4689 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4713 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4716 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.471 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4706 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4739 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0145 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -59.9839 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 180.0126 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0134 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.015 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -59.9885 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9851 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 180.0165 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.013 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0115 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 180.0101 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9872 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0121 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9893 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0134 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9874 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0112 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 180.014 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.0203 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9826 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0182 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0199 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -180.0171 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9822 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9805 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0166 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0174 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0193 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0163 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9827 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0198 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.9832 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0178 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9805 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0165 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016053 -0.987532 0.520242 2 1 0 -0.943608 -1.907209 -0.060267 3 1 0 -0.805204 -1.190859 1.570119 4 1 0 -2.012042 -0.557255 0.415742 5 6 0 -0.280352 0.291338 -1.454210 6 1 0 -1.281939 0.712009 -1.543125 7 1 0 0.458245 1.004562 -1.820039 8 1 0 -0.214048 -0.638215 -2.019526 9 6 0 1.385239 -0.583373 0.138303 10 1 0 2.110809 0.136640 -0.240086 11 1 0 1.577825 -0.789695 1.191099 12 1 0 1.438742 -1.506276 -0.439131 13 6 0 -0.088828 1.279592 0.795698 14 1 0 0.115320 1.058639 1.843338 15 1 0 0.647938 1.985445 0.412315 16 1 0 -1.092073 1.692235 0.689550 17 7 0 0.000018 0.000012 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089974 0.000000 3 H 1.089973 1.786189 0.000000 4 H 1.089978 1.786200 1.786197 0.000000 5 C 2.464797 2.686372 3.408658 2.686184 0.000000 6 H 2.686376 3.028801 3.679738 2.445658 1.089975 7 H 3.408652 3.679728 4.231944 3.679716 1.089975 8 H 2.686197 2.445669 3.679733 3.028179 1.089976 9 C 2.464838 2.686168 2.686481 3.408691 2.464835 10 H 3.408684 3.679553 3.679977 4.231962 2.686202 11 H 2.686520 3.028593 2.446102 3.679993 3.408682 12 H 2.686171 2.445379 3.028510 3.679587 2.686464 13 C 2.464847 3.408669 2.686270 2.686471 2.464835 14 H 2.686523 3.679849 2.445865 3.028995 3.408684 15 H 3.408681 4.231915 3.679815 3.679787 2.686194 16 H 2.686186 3.679710 3.028189 2.445715 2.686468 17 N 1.509394 2.128745 2.128792 2.128792 1.509396 6 7 8 9 10 6 H 0.000000 7 H 1.786199 0.000000 8 H 1.786184 1.786194 0.000000 9 C 3.408673 2.686253 2.686438 0.000000 10 H 3.679633 2.445507 3.028492 1.089976 0.000000 11 H 4.231943 3.679642 3.679927 1.089971 1.786186 12 H 3.679904 3.028628 2.445995 1.089974 1.786187 13 C 2.686217 2.686450 3.408687 2.464889 2.686557 14 H 3.679758 3.679789 4.231963 2.686269 3.028649 15 H 3.028170 2.445714 3.679737 2.686544 2.446160 16 H 2.445758 3.028930 3.679812 3.408716 3.680021 17 N 2.128771 2.128785 2.128789 1.509402 2.128792 11 12 13 14 15 11 H 0.000000 12 H 1.786192 0.000000 13 C 2.686265 3.408714 0.000000 14 H 2.445542 3.679660 1.089975 0.000000 15 H 3.028630 3.680006 1.089971 1.786191 0.000000 16 H 3.679659 4.231953 1.089974 1.786189 1.786189 17 N 2.128795 2.128776 1.509409 2.128800 2.128786 16 17 16 H 0.000000 17 N 2.128786 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085028 -0.993758 1.132899 2 1 0 1.006192 -1.567393 1.030707 3 1 0 0.085420 -0.451748 2.078556 4 1 0 -0.776848 -1.659218 1.084067 5 6 0 -0.001777 -0.737395 -1.316993 6 1 0 -0.863238 -1.404511 -1.346757 7 1 0 -0.063163 -0.011548 -2.127808 8 1 0 0.919819 -1.313402 -1.400203 9 6 0 1.188645 0.928669 0.055063 10 1 0 1.118017 1.641418 -0.766551 11 1 0 1.180578 1.456096 1.008894 12 1 0 2.101117 0.339880 -0.038556 13 6 0 -1.271900 0.802479 0.129032 14 1 0 -1.260654 1.330889 1.082290 15 1 0 -1.323832 1.516183 -0.693140 16 1 0 -2.123377 0.123227 0.088443 17 7 0 0.000000 0.000022 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178312 4.6177420 4.6176742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41429 -10.41429 -10.41429 -10.41427 Alpha occ. eigenvalues -- -1.19647 -0.92561 -0.92561 -0.92560 -0.80752 Alpha occ. eigenvalues -- -0.69901 -0.69900 -0.69900 -0.62251 -0.62251 Alpha occ. eigenvalues -- -0.58039 -0.58039 -0.58039 -0.57937 -0.57937 Alpha occ. eigenvalues -- -0.57936 Alpha virt. eigenvalues -- -0.13299 -0.06860 -0.06659 -0.06658 -0.06658 Alpha virt. eigenvalues -- -0.02628 -0.02628 -0.02628 -0.01156 -0.01155 Alpha virt. eigenvalues -- -0.00422 -0.00422 -0.00422 0.03893 0.03893 Alpha virt. eigenvalues -- 0.03893 0.29162 0.29163 0.29163 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37133 0.44846 0.44846 0.44846 Alpha virt. eigenvalues -- 0.54829 0.54830 0.54830 0.62481 0.62482 Alpha virt. eigenvalues -- 0.62483 0.67853 0.67854 0.67854 0.67986 Alpha virt. eigenvalues -- 0.73009 0.73124 0.73125 0.73125 0.73835 Alpha virt. eigenvalues -- 0.73835 0.77930 0.77930 0.77930 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27500 1.27503 1.30281 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58826 1.61882 1.61882 Alpha virt. eigenvalues -- 1.61883 1.63904 1.63905 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69280 1.82238 1.82238 1.82238 1.83666 Alpha virt. eigenvalues -- 1.86883 1.86884 1.86886 1.90597 1.91346 Alpha virt. eigenvalues -- 1.91347 1.91347 1.92386 1.92387 2.10506 Alpha virt. eigenvalues -- 2.10507 2.10508 2.21834 2.21834 2.21835 Alpha virt. eigenvalues -- 2.40743 2.40744 2.44153 2.44154 2.44154 Alpha virt. eigenvalues -- 2.47266 2.47869 2.47869 2.47870 2.66447 Alpha virt. eigenvalues -- 2.66447 2.66447 2.71301 2.71302 2.75313 Alpha virt. eigenvalues -- 2.75314 2.75315 2.96037 3.03808 3.03808 Alpha virt. eigenvalues -- 3.03808 3.20559 3.20559 3.20559 3.23362 Alpha virt. eigenvalues -- 3.23362 3.23363 3.32490 3.32490 3.96328 Alpha virt. eigenvalues -- 4.31135 4.33181 4.33181 4.33182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928567 0.390154 0.390154 0.390155 -0.045928 -0.002991 2 H 0.390154 0.499880 -0.023043 -0.023042 -0.002992 -0.000389 3 H 0.390154 -0.023043 0.499870 -0.023042 0.003864 0.000010 4 H 0.390155 -0.023042 -0.023042 0.499869 -0.002990 0.003156 5 C -0.045928 -0.002992 0.003864 -0.002990 4.928569 0.390154 6 H -0.002991 -0.000389 0.000010 0.003156 0.390154 0.499875 7 H 0.003864 0.000010 -0.000193 0.000011 0.390154 -0.023041 8 H -0.002989 0.003156 0.000011 -0.000390 0.390154 -0.023044 9 C -0.045928 -0.002992 -0.002988 0.003863 -0.045923 0.003864 10 H 0.003863 0.000011 0.000010 -0.000192 -0.002992 0.000011 11 H -0.002988 -0.000389 0.003153 0.000010 0.003863 -0.000193 12 H -0.002992 0.003158 -0.000389 0.000011 -0.002988 0.000010 13 C -0.045922 0.003864 -0.002988 -0.002991 -0.045924 -0.002989 14 H -0.002990 0.000010 0.003155 -0.000389 0.003863 0.000011 15 H 0.003863 -0.000193 0.000011 0.000010 -0.002989 -0.000390 16 H -0.002989 0.000011 -0.000390 0.003155 -0.002990 0.003155 17 N 0.240722 -0.028842 -0.028839 -0.028837 0.240725 -0.028840 7 8 9 10 11 12 1 C 0.003864 -0.002989 -0.045928 0.003863 -0.002988 -0.002992 2 H 0.000010 0.003156 -0.002992 0.000011 -0.000389 0.003158 3 H -0.000193 0.000011 -0.002988 0.000010 0.003153 -0.000389 4 H 0.000011 -0.000390 0.003863 -0.000192 0.000010 0.000011 5 C 0.390154 0.390154 -0.045923 -0.002992 0.003863 -0.002988 6 H -0.023041 -0.023044 0.003864 0.000011 -0.000193 0.000010 7 H 0.499870 -0.023042 -0.002991 0.003157 0.000011 -0.000389 8 H -0.023042 0.499873 -0.002988 -0.000389 0.000010 0.003154 9 C -0.002991 -0.002988 4.928560 0.390153 0.390154 0.390155 10 H 0.003157 -0.000389 0.390153 0.499872 -0.023042 -0.023043 11 H 0.000011 0.000010 0.390154 -0.023042 0.499866 -0.023042 12 H -0.000389 0.003154 0.390155 -0.023043 -0.023042 0.499872 13 C -0.002991 0.003863 -0.045919 -0.002987 -0.002991 0.003863 14 H 0.000010 -0.000192 -0.002991 -0.000389 0.003157 0.000011 15 H 0.003156 0.000011 -0.002987 0.003153 -0.000389 0.000010 16 H -0.000389 0.000010 0.003863 0.000010 0.000011 -0.000192 17 N -0.028838 -0.028839 0.240722 -0.028838 -0.028837 -0.028839 13 14 15 16 17 1 C -0.045922 -0.002990 0.003863 -0.002989 0.240722 2 H 0.003864 0.000010 -0.000193 0.000011 -0.028842 3 H -0.002988 0.003155 0.000011 -0.000390 -0.028839 4 H -0.002991 -0.000389 0.000010 0.003155 -0.028837 5 C -0.045924 0.003863 -0.002989 -0.002990 0.240725 6 H -0.002989 0.000011 -0.000390 0.003155 -0.028840 7 H -0.002991 0.000010 0.003156 -0.000389 -0.028838 8 H 0.003863 -0.000192 0.000011 0.000010 -0.028839 9 C -0.045919 -0.002991 -0.002987 0.003863 0.240722 10 H -0.002987 -0.000389 0.003153 0.000010 -0.028838 11 H -0.002991 0.003157 -0.000389 0.000011 -0.028837 12 H 0.003863 0.000011 0.000010 -0.000192 -0.028839 13 C 4.928565 0.390153 0.390154 0.390154 0.240724 14 H 0.390153 0.499867 -0.023041 -0.023043 -0.028837 15 H 0.390154 -0.023041 0.499867 -0.023042 -0.028838 16 H 0.390154 -0.023043 -0.023042 0.499869 -0.028839 17 N 0.240724 -0.028837 -0.028838 -0.028839 6.780233 Mulliken charges: 1 1 C -0.195626 2 H 0.181626 3 H 0.181632 4 H 0.181631 5 C -0.195631 6 H 0.181630 7 H 0.181632 8 H 0.181632 9 C -0.195628 10 H 0.181633 11 H 0.181634 12 H 0.181631 13 C -0.195637 14 H 0.181635 15 H 0.181635 16 H 0.181635 17 N -0.397065 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349264 5 C 0.349262 9 C 0.349270 13 C 0.349268 17 N -0.397065 Electronic spatial extent (au): = 447.0860 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= -25.8366 YY= -25.8368 ZZ= -25.8371 XY= 0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0002 XY= 0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1411 YYY= -0.0242 ZZZ= -0.3105 XYY= 0.1080 XXY= 0.9727 XXZ= 0.1107 XZZ= 0.0328 YZZ= -0.9475 YYZ= 0.2000 XYZ= -0.0633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5055 YYYY= -180.5587 ZZZZ= -171.3169 XXXY= -0.3828 XXXZ= -0.7129 YYYX= 0.8802 YYYZ= -1.9580 ZZZX= 0.5172 ZZZY= 0.9992 XXYY= -54.1404 XXZZ= -63.3775 YYZZ= -54.3184 XXYZ= 0.9593 YYXZ= 0.1949 ZZXY= -0.4969 N-N= 2.131020562343D+02 E-N=-9.116665391608D+02 KE= 2.120152543316D+02 1|1| IMPERIAL COLLEGE-SKCH-135-036|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| MD5317|09-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||[N(CH3)4]+ Optimisation||1,1|C,-1.0160534165,-0.9875 318514,0.520242039|H,-0.9436078451,-1.9072085908,-0.0602669307|H,-0.80 52041378,-1.1908588135,1.5701194685|H,-2.0120423016,-0.5572550586,0.41 57422037|C,-0.2803523812,0.2913384294,-1.454209916|H,-1.2819387465,0.7 120085606,-1.5431254564|H,0.4582451866,1.004561799,-1.8200387594|H,-0. 2140475732,-0.6382152084,-2.0195257052|C,1.38523912,-0.5833725044,0.13 83032297|H,2.1108087651,0.1366398972,-0.240086434|H,1.5778245627,-0.78 96953911,1.1910991793|H,1.4387424699,-1.5062758249,-0.4391309773|C,-0. 0888278702,1.2795915943,0.7956984569|H,0.115320039,1.0586389341,1.8433 378708|H,0.6479381334,1.9854451063,0.4123150926|H,-1.092073495,1.69223 52951,0.6895498722|N,0.0000184905,0.000011627,0.0000247663||Version=EM 64W-G09RevD.01|State=1-A|HF=-214.1812725|RMSD=1.535e-009|RMSF=6.858e-0 05|Dipole=0.0000076,0.0000098,0.0000121|Quadrupole=0.0000762,-0.000001 1,-0.0000751,-0.0001303,-0.0000058,0.0001169|PG=C01 [X(C4H12N1)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 12:59:41 2019.