Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1576. 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 06-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_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+ Optimization 631G B3LYP -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.00223 -0.01483 0.0285 C 1.23836 0.47288 -0.60001 H 1.28627 0.12426 -1.61049 H 1.24487 1.54282 -0.59115 H 2.08371 0.10654 -0.05587 C -0.02852 -1.48351 -0.02567 H -0.93361 -1.83804 0.42158 H 0.01453 -1.80378 -1.0457 H 0.81112 -1.87775 0.50769 C -0.084 0.46998 1.41357 H -0.08654 1.53997 1.41743 H -0.98612 0.10955 1.8621 H 0.75789 0.1133 1.96937 C -1.09628 0.53309 -0.78018 H -2.03254 0.20748 -0.37732 H -1.05303 1.60207 -0.76299 H -1.00286 0.18853 -1.78887 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) 109.47 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.0454 estimate D2E/DX2 ! ! A3 A(2,1,14) 105.636 estimate D2E/DX2 ! ! A4 A(6,1,10) 111.2844 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.6632 estimate D2E/DX2 ! ! A6 A(10,1,14) 110.5838 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) 109.4713 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) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 58.0427 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 178.0427 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -61.9573 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -179.3531 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -59.3531 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 60.6469 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -59.9631 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.0369 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -179.9631 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -179.3442 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -59.3442 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.6558 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 58.7927 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 178.7927 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -61.2073 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -63.883 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 56.1171 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 176.1171 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0268 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -179.9731 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -59.9732 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -178.4448 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -58.4447 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 61.5552 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -56.3005 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 63.6995 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -176.3005 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 179.5969 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.403 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.5969 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 61.7206 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -178.2794 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -58.2794 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -61.3696 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 58.6304 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 178.6304 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 0.002231 -0.014829 0.028500 2 6 0 1.238363 0.472876 -0.600009 3 1 0 1.286274 0.124262 -1.610491 4 1 0 1.244874 1.542819 -0.591153 5 1 0 2.083710 0.106542 -0.055869 6 6 0 -0.028525 -1.483509 -0.025668 7 1 0 -0.933610 -1.838038 0.421579 8 1 0 0.014532 -1.803777 -1.045705 9 1 0 0.811117 -1.877751 0.507694 10 6 0 -0.084000 0.469978 1.413572 11 1 0 -0.086537 1.539968 1.417429 12 1 0 -0.986115 0.109551 1.862102 13 1 0 0.757888 0.113301 1.969367 14 6 0 -1.096278 0.533086 -0.780182 15 1 0 -2.032538 0.207479 -0.377322 16 1 0 -1.053030 1.602073 -0.762986 17 1 0 -1.002861 0.188528 -1.788871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400482 2.612524 3.331663 2.643995 7 H 2.086720 3.331881 3.592744 4.147483 3.621266 8 H 2.086720 2.622890 2.377739 3.594449 2.985061 9 H 2.086720 2.633437 2.953055 3.618827 2.423740 10 C 1.470000 2.408975 3.337982 2.633594 2.643919 11 H 2.086720 2.638958 3.613465 2.409786 2.989195 12 H 2.086720 3.338008 4.150044 3.612483 3.619730 13 H 2.086720 2.638530 3.618659 2.972699 2.420626 14 C 1.470000 2.342357 2.555993 2.556616 3.289208 15 H 2.086720 3.289197 3.541489 3.545460 4.130014 16 H 2.086720 2.559712 2.893878 2.305081 3.546232 17 H 2.086720 2.552906 2.296973 2.884604 3.540753 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.427056 2.651947 3.350778 2.670895 0.000000 11 H 3.350717 3.622178 4.154259 3.648863 1.070000 12 H 2.649244 2.423007 3.621803 3.002305 1.070000 13 H 2.673652 3.010737 3.649442 2.470549 1.070000 14 C 2.403340 2.663253 2.601024 3.333004 2.416867 15 H 2.645594 2.455610 2.946588 3.635631 2.659513 16 H 3.333777 3.640305 3.580423 4.147149 2.637814 17 H 2.618000 2.999642 2.357258 3.582490 3.343526 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.619710 2.678280 3.342779 0.000000 15 H 2.963710 2.473785 3.647231 1.070000 0.000000 16 H 2.385828 3.020462 3.600224 1.070000 1.747303 17 H 3.598110 3.651866 4.150933 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 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 7 0 0.023330 0.013359 -0.003772 2 6 0 -0.602122 -0.543862 1.204207 3 1 0 -1.634235 -0.263158 1.233327 4 1 0 -0.523021 -1.610796 1.187034 5 1 0 -0.104372 -0.163228 2.071538 6 6 0 -0.126617 1.475691 -0.003109 7 1 0 0.318594 1.880281 -0.887979 8 1 0 -1.166275 1.727611 0.020275 9 1 0 0.358687 1.883600 0.858860 10 6 0 1.439021 -0.377853 -0.064389 11 1 0 1.513362 -1.444942 -0.090738 12 1 0 1.885049 0.032634 -0.946126 13 1 0 1.949118 -0.006009 0.799574 14 6 0 -0.720087 -0.559592 -1.135124 15 1 0 -0.316477 -0.186000 -2.052963 16 1 0 -0.633639 -1.625910 -1.115341 17 1 0 -1.751271 -0.283910 -1.060569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9152459 4.8858319 4.7490472 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 218.1766409588 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= 5.47D-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=43473520. 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) = -214.173403542 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0073 ********************************************************************** 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 -- -14.65016 -10.40910 -10.40874 -10.40773 -10.40756 Alpha occ. eigenvalues -- -1.22508 -0.94426 -0.94283 -0.93671 -0.81581 Alpha occ. eigenvalues -- -0.71546 -0.71393 -0.71249 -0.63240 -0.62944 Alpha occ. eigenvalues -- -0.59126 -0.58846 -0.58527 -0.58486 -0.58376 Alpha occ. eigenvalues -- -0.57898 Alpha virt. eigenvalues -- -0.12775 -0.06434 -0.06161 -0.05866 -0.05272 Alpha virt. eigenvalues -- -0.01975 -0.01919 -0.01737 -0.00860 -0.00697 Alpha virt. eigenvalues -- 0.00506 0.00574 0.00621 0.04453 0.04754 Alpha virt. eigenvalues -- 0.04821 0.28908 0.29048 0.29220 0.29669 Alpha virt. eigenvalues -- 0.30444 0.39408 0.44808 0.44831 0.45158 Alpha virt. eigenvalues -- 0.55740 0.55788 0.56132 0.61780 0.62386 Alpha virt. eigenvalues -- 0.62910 0.67927 0.68241 0.69174 0.71246 Alpha virt. eigenvalues -- 0.72631 0.73032 0.73893 0.73983 0.74097 Alpha virt. eigenvalues -- 0.74308 0.79250 0.79321 0.79547 1.02971 Alpha virt. eigenvalues -- 1.03483 1.28486 1.29186 1.30134 1.31256 Alpha virt. eigenvalues -- 1.31449 1.34701 1.60876 1.63690 1.64269 Alpha virt. eigenvalues -- 1.64485 1.65507 1.65715 1.71811 1.71940 Alpha virt. eigenvalues -- 1.72957 1.83085 1.83177 1.83319 1.84474 Alpha virt. eigenvalues -- 1.90066 1.90689 1.92215 1.92670 1.93905 Alpha virt. eigenvalues -- 1.94532 1.94619 1.95731 1.96674 2.09678 Alpha virt. eigenvalues -- 2.10335 2.11418 2.23308 2.23735 2.24614 Alpha virt. eigenvalues -- 2.44199 2.44541 2.45599 2.45907 2.46020 Alpha virt. eigenvalues -- 2.51281 2.51418 2.51516 2.52639 2.70515 Alpha virt. eigenvalues -- 2.70536 2.70572 2.77222 2.77637 2.81721 Alpha virt. eigenvalues -- 2.82296 2.83220 3.02101 3.08650 3.08711 Alpha virt. eigenvalues -- 3.08868 3.24056 3.24100 3.24313 3.27534 Alpha virt. eigenvalues -- 3.27566 3.27697 3.38490 3.38663 4.02652 Alpha virt. eigenvalues -- 4.33755 4.34271 4.34459 4.35730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.723992 0.253250 -0.029870 -0.030025 -0.030839 0.253021 2 C 0.253250 4.935958 0.395214 0.394925 0.393055 -0.051454 3 H -0.029870 0.395214 0.498896 -0.023903 -0.023286 -0.003761 4 H -0.030025 0.394925 -0.023903 0.498874 -0.023224 0.004604 5 H -0.030839 0.393055 -0.023286 -0.023224 0.500530 -0.003373 6 C 0.253021 -0.051454 -0.003761 0.004604 -0.003373 4.921519 7 H -0.029821 0.004653 0.000047 -0.000246 -0.000001 0.393808 8 H -0.029426 -0.003814 0.003405 0.000037 -0.000463 0.394719 9 H -0.029920 -0.003684 -0.000520 0.000029 0.003419 0.393963 10 C 0.252797 -0.050439 0.004516 -0.003525 -0.003295 -0.048587 11 H -0.029416 -0.003548 0.000024 0.003299 -0.000462 0.004380 12 H -0.029679 0.004579 -0.000241 0.000025 0.000003 -0.003353 13 H -0.029644 -0.003716 0.000033 -0.000490 0.003456 -0.003087 14 C 0.253201 -0.059230 -0.004579 -0.004499 0.005166 -0.051136 15 H -0.031021 0.005194 0.000081 0.000080 -0.000281 -0.003056 16 H -0.029845 -0.004579 -0.000626 0.003627 0.000080 0.004575 17 H -0.029664 -0.004624 0.003588 -0.000651 0.000093 -0.004023 7 8 9 10 11 12 1 N -0.029821 -0.029426 -0.029920 0.252797 -0.029416 -0.029679 2 C 0.004653 -0.003814 -0.003684 -0.050439 -0.003548 0.004579 3 H 0.000047 0.003405 -0.000520 0.004516 0.000024 -0.000241 4 H -0.000246 0.000037 0.000029 -0.003525 0.003299 0.000025 5 H -0.000001 -0.000463 0.003419 -0.003295 -0.000462 0.000003 6 C 0.393808 0.394719 0.393963 -0.048587 0.004380 -0.003353 7 H 0.497001 -0.023466 -0.023341 -0.003334 0.000018 0.003453 8 H -0.023466 0.497925 -0.023593 0.004364 -0.000231 0.000024 9 H -0.023341 -0.023593 0.497206 -0.003008 -0.000004 -0.000461 10 C -0.003334 0.004364 -0.003008 4.917943 0.394419 0.393823 11 H 0.000018 -0.000231 -0.000004 0.394419 0.497368 -0.023420 12 H 0.003453 0.000024 -0.000461 0.393823 -0.023420 0.496540 13 H -0.000451 -0.000003 0.003127 0.394058 -0.023569 -0.023406 14 C -0.003542 -0.003823 0.004633 -0.049478 -0.003633 -0.003391 15 H 0.003244 -0.000524 -0.000003 -0.002915 -0.000495 0.003174 16 H -0.000002 0.000069 -0.000245 -0.003742 0.003486 -0.000420 17 H -0.000446 0.003538 0.000043 0.004453 0.000055 -0.000008 13 14 15 16 17 1 N -0.029644 0.253201 -0.031021 -0.029845 -0.029664 2 C -0.003716 -0.059230 0.005194 -0.004579 -0.004624 3 H 0.000033 -0.004579 0.000081 -0.000626 0.003588 4 H -0.000490 -0.004499 0.000080 0.003627 -0.000651 5 H 0.003456 0.005166 -0.000281 0.000080 0.000093 6 C -0.003087 -0.051136 -0.003056 0.004575 -0.004023 7 H -0.000451 -0.003542 0.003244 -0.000002 -0.000446 8 H -0.000003 -0.003823 -0.000524 0.000069 0.003538 9 H 0.003127 0.004633 -0.000003 -0.000245 0.000043 10 C 0.394058 -0.049478 -0.002915 -0.003742 0.004453 11 H -0.023569 -0.003633 -0.000495 0.003486 0.000055 12 H -0.023406 -0.003391 0.003174 -0.000420 -0.000008 13 H 0.496469 0.004519 -0.000010 0.000027 -0.000237 14 C 0.004519 4.934053 0.392997 0.394883 0.395310 15 H -0.000010 0.392997 0.500340 -0.023209 -0.023366 16 H 0.000027 0.394883 -0.023209 0.498667 -0.023856 17 H -0.000237 0.395310 -0.023366 -0.023856 0.498511 Mulliken charges: 1 1 N -0.377091 2 C -0.201740 3 H 0.180982 4 H 0.181063 5 H 0.179422 6 C -0.198760 7 H 0.182425 8 H 0.181263 9 H 0.182359 10 C -0.198049 11 H 0.181730 12 H 0.182757 13 H 0.182924 14 C -0.201451 15 H 0.179771 16 H 0.181111 17 H 0.181284 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377091 2 C 0.339727 6 C 0.347287 10 C 0.349363 14 C 0.340714 Electronic spatial extent (au): = 429.5987 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0073 Y= 0.0034 Z= -0.0008 Tot= 0.0081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7523 YY= -25.8425 ZZ= -26.2996 XY= -0.0240 XZ= -0.0020 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2125 YY= 0.1223 ZZ= -0.3348 XY= -0.0240 XZ= -0.0020 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2615 YYY= 1.3638 ZZZ= 0.1994 XYY= -0.2428 XXY= -0.6269 XXZ= -0.1789 XZZ= -0.6190 YZZ= -0.5151 YYZ= -0.0788 XYZ= -0.0362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.7270 YYYY= -162.8846 ZZZZ= -159.3401 XXXY= -3.4231 XXXZ= -0.1926 YYYX= -0.9892 YYYZ= 0.0818 ZZZX= 0.1896 ZZZY= -0.4938 XXYY= -59.0848 XXZZ= -55.2273 YYZZ= -56.5075 XXYZ= 0.4307 YYXZ= -0.0157 ZZXY= 4.2119 N-N= 2.181766409588D+02 E-N=-9.220031125436D+02 KE= 2.126173446612D+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 7 0.002092273 0.005211277 -0.010881214 2 6 0.014901993 0.001228787 0.000502395 3 1 0.000755007 -0.004862616 -0.013391727 4 1 0.000291997 0.014412191 0.000442884 5 1 0.012366788 -0.004901277 0.007306767 6 6 -0.000655724 -0.008999261 0.003038551 7 1 -0.012683176 -0.004709777 0.006207718 8 1 0.000746249 -0.003999072 -0.013813496 9 1 0.011598817 -0.005246729 0.007702174 10 6 -0.001307377 0.000792272 0.008057428 11 1 0.000157593 0.014546078 -0.000341645 12 1 -0.012696809 -0.005042766 0.005889098 13 1 0.011670157 -0.005366549 0.007387332 14 6 -0.015064577 0.001761684 -0.000723699 15 1 -0.013673399 -0.004301134 0.005344412 16 1 0.000348021 0.014366987 0.000544825 17 1 0.001152166 -0.004890095 -0.013271804 ------------------------------------------------------------------- Cartesian Forces: Max 0.015064577 RMS 0.008103879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027958266 RMS 0.008016007 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 0.04704 Eigenvalues --- 0.05124 0.05734 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14384 0.14808 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=-1.54514635D-02 EMin= 7.65814404D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04824609 RMS(Int)= 0.00064408 Iteration 2 RMS(Cart)= 0.00081382 RMS(Int)= 0.00015766 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00015766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02796 0.00000 0.07498 0.07498 2.85288 R2 2.77790 0.02284 0.00000 0.06126 0.06126 2.83915 R3 2.77790 0.02153 0.00000 0.05775 0.05775 2.83565 R4 2.77790 0.02740 0.00000 0.07349 0.07349 2.85138 R5 2.02201 0.01427 0.00000 0.03679 0.03679 2.05880 R6 2.02201 0.01442 0.00000 0.03718 0.03718 2.05919 R7 2.02201 0.01516 0.00000 0.03911 0.03911 2.06111 R8 2.02201 0.01488 0.00000 0.03839 0.03839 2.06039 R9 2.02201 0.01440 0.00000 0.03713 0.03713 2.05913 R10 2.02201 0.01487 0.00000 0.03836 0.03836 2.06037 R11 2.02201 0.01454 0.00000 0.03751 0.03751 2.05952 R12 2.02201 0.01487 0.00000 0.03835 0.03835 2.06036 R13 2.02201 0.01481 0.00000 0.03819 0.03819 2.06020 R14 2.02201 0.01529 0.00000 0.03942 0.03942 2.06143 R15 2.02201 0.01438 0.00000 0.03708 0.03708 2.05908 R16 2.02201 0.01419 0.00000 0.03659 0.03659 2.05859 A1 1.91061 -0.00109 0.00000 -0.00164 -0.00232 1.90829 A2 1.92065 -0.00161 0.00000 -0.01113 -0.01115 1.90950 A3 1.84370 0.00619 0.00000 0.06677 0.06687 1.91057 A4 1.94228 0.00007 0.00000 -0.02636 -0.02669 1.91559 A5 1.91398 -0.00094 0.00000 -0.00398 -0.00492 1.90907 A6 1.93005 -0.00234 0.00000 -0.01897 -0.01928 1.91077 A7 1.91063 -0.00013 0.00000 -0.00059 -0.00059 1.91004 A8 1.91063 -0.00007 0.00000 -0.00031 -0.00031 1.91033 A9 1.91063 0.00086 0.00000 0.00468 0.00468 1.91531 A10 1.91063 0.00017 0.00000 0.00139 0.00139 1.91202 A11 1.91063 -0.00039 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00044 0.00000 -0.00279 -0.00279 1.90784 A13 1.91063 -0.00022 0.00000 -0.00135 -0.00135 1.90929 A14 1.91063 -0.00035 0.00000 -0.00181 -0.00181 1.90882 A15 1.91063 -0.00026 0.00000 -0.00156 -0.00156 1.90908 A16 1.91063 0.00031 0.00000 0.00191 0.00191 1.91254 A17 1.91063 0.00019 0.00000 0.00076 0.00076 1.91140 A18 1.91063 0.00033 0.00000 0.00204 0.00204 1.91267 A19 1.91063 -0.00040 0.00000 -0.00216 -0.00216 1.90847 A20 1.91063 -0.00032 0.00000 -0.00187 -0.00187 1.90876 A21 1.91063 -0.00050 0.00000 -0.00293 -0.00294 1.90770 A22 1.91063 0.00038 0.00000 0.00231 0.00230 1.91294 A23 1.91063 0.00046 0.00000 0.00272 0.00271 1.91335 A24 1.91063 0.00038 0.00000 0.00194 0.00193 1.91257 A25 1.91063 0.00086 0.00000 0.00464 0.00464 1.91528 A26 1.91063 -0.00008 0.00000 -0.00036 -0.00036 1.91027 A27 1.91063 -0.00027 0.00000 -0.00140 -0.00140 1.90923 A28 1.91063 -0.00044 0.00000 -0.00279 -0.00279 1.90784 A29 1.91063 -0.00033 0.00000 -0.00209 -0.00209 1.90854 A30 1.91063 0.00026 0.00000 0.00201 0.00201 1.91264 D1 1.01304 0.00113 0.00000 0.02486 0.02502 1.03806 D2 3.10743 0.00122 0.00000 0.02600 0.02617 3.13360 D3 -1.08136 0.00116 0.00000 0.02527 0.02543 -1.05593 D4 -3.13030 -0.00055 0.00000 -0.01640 -0.01648 3.13640 D5 -1.03591 -0.00047 0.00000 -0.01526 -0.01534 -1.05124 D6 1.05849 -0.00052 0.00000 -0.01599 -0.01607 1.04242 D7 -1.04655 -0.00061 0.00000 -0.00631 -0.00640 -1.05295 D8 1.04784 -0.00052 0.00000 -0.00517 -0.00525 1.04259 D9 -3.14095 -0.00058 0.00000 -0.00590 -0.00599 3.13625 D10 -3.13015 -0.00293 0.00000 -0.03238 -0.03222 3.12081 D11 -1.03575 -0.00290 0.00000 -0.03198 -0.03182 -1.06757 D12 1.05864 -0.00287 0.00000 -0.03154 -0.03138 1.02726 D13 1.02613 -0.00021 0.00000 0.00010 0.00008 1.02620 D14 3.12052 -0.00018 0.00000 0.00050 0.00048 3.12100 D15 -1.06827 -0.00015 0.00000 0.00094 0.00092 -1.06735 D16 -1.11497 0.00336 0.00000 0.04467 0.04453 -1.07044 D17 0.97943 0.00339 0.00000 0.04507 0.04493 1.02436 D18 3.07382 0.00343 0.00000 0.04551 0.04537 3.11919 D19 1.04767 0.00242 0.00000 0.02482 0.02473 1.07240 D20 -3.14112 0.00244 0.00000 0.02518 0.02509 -3.11603 D21 -1.04673 0.00240 0.00000 0.02461 0.02452 -1.02221 D22 -3.11445 -0.00001 0.00000 -0.00241 -0.00247 -3.11691 D23 -1.02005 0.00002 0.00000 -0.00205 -0.00211 -1.02216 D24 1.07434 -0.00002 0.00000 -0.00262 -0.00268 1.07167 D25 -0.98263 -0.00279 0.00000 -0.03883 -0.03868 -1.02131 D26 1.11177 -0.00277 0.00000 -0.03847 -0.03832 1.07344 D27 -3.07702 -0.00281 0.00000 -0.03904 -0.03889 -3.11592 D28 3.13456 0.00040 0.00000 0.00569 0.00586 3.14041 D29 -1.05423 0.00034 0.00000 0.00489 0.00506 -1.04918 D30 1.04016 0.00045 0.00000 0.00627 0.00643 1.04660 D31 1.07723 -0.00126 0.00000 -0.02724 -0.02735 1.04988 D32 -3.11156 -0.00132 0.00000 -0.02804 -0.02815 -3.13971 D33 -1.01717 -0.00122 0.00000 -0.02666 -0.02677 -1.04394 D34 -1.07110 0.00087 0.00000 0.02145 0.02139 -1.04971 D35 1.02329 0.00081 0.00000 0.02065 0.02059 1.04388 D36 3.11769 0.00091 0.00000 0.02203 0.02197 3.13965 Item Value Threshold Converged? Maximum Force 0.027958 0.000450 NO RMS Force 0.008016 0.000300 NO Maximum Displacement 0.161884 0.001800 NO RMS Displacement 0.048244 0.001200 NO Predicted change in Energy=-8.206505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006917 -0.002044 0.003037 2 6 0 1.301328 0.480515 -0.605873 3 1 0 1.371939 0.127727 -1.634219 4 1 0 1.325197 1.569835 -0.591618 5 1 0 2.144804 0.093718 -0.032679 6 6 0 -0.028148 -1.503727 -0.028148 7 1 0 -0.953210 -1.853882 0.430580 8 1 0 0.018743 -1.844881 -1.061949 9 1 0 0.824666 -1.897148 0.525639 10 6 0 -0.086261 0.478113 1.421645 11 1 0 -0.085560 1.567883 1.434758 12 1 0 -1.008961 0.107498 1.868873 13 1 0 0.768810 0.104562 1.985446 14 6 0 -1.155605 0.542543 -0.789873 15 1 0 -2.093517 0.195429 -0.354201 16 1 0 -1.130169 1.631677 -0.769594 17 1 0 -1.085480 0.194741 -1.819835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509680 0.000000 3 H 2.135587 1.089468 0.000000 4 H 2.135950 1.089675 1.780134 0.000000 5 H 2.140329 1.090695 1.778597 1.778508 0.000000 6 C 1.502415 2.457333 2.683533 3.405264 2.696956 7 H 2.129305 3.406844 3.687342 4.237672 3.688557 8 H 2.128470 2.694531 2.459637 3.686234 3.055765 9 H 2.129141 2.675969 3.010750 3.676788 2.453168 10 C 1.500561 2.456876 3.404030 2.690223 2.690812 11 H 2.126746 2.696295 3.690118 2.469097 3.049764 12 H 2.127287 3.406016 4.235652 3.693337 3.682707 13 H 2.126450 2.672050 3.669643 3.016264 2.442603 14 C 1.508887 2.464594 2.696937 2.692400 3.415771 15 H 2.139728 3.416077 3.694917 3.692284 4.251716 16 H 2.135175 2.695210 3.044665 2.462585 3.692399 17 H 2.134226 2.692995 2.465330 3.034924 3.693084 6 7 8 9 10 6 C 0.000000 7 H 1.090312 0.000000 8 H 1.089646 1.781128 0.000000 9 H 1.090299 1.780941 1.781201 0.000000 10 C 2.456210 2.678062 3.402289 2.697125 0.000000 11 H 3.402672 3.670104 4.229821 3.696140 1.089849 12 H 2.675206 2.432859 3.668470 3.030688 1.090296 13 H 2.697461 3.036193 3.694529 2.478105 1.090210 14 C 2.457357 2.696910 2.674493 3.406485 2.457328 15 H 2.694288 2.473025 3.020830 3.697132 2.694924 16 H 3.405136 3.690644 3.673136 4.236935 2.687375 17 H 2.685682 3.046099 2.440033 3.677758 3.403812 11 12 13 14 15 11 H 0.000000 12 H 1.781530 0.000000 13 H 1.781716 1.781592 0.000000 14 C 2.673070 2.698092 3.405525 0.000000 15 H 3.019254 2.475085 3.697988 1.090860 0.000000 16 H 2.440173 3.049479 3.678104 1.089620 1.778595 17 H 3.671204 3.690533 4.233992 1.089360 1.778827 16 17 16 H 0.000000 17 H 1.780391 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 7 0 -0.000519 -0.000171 -0.003594 2 6 0 1.226083 -0.165870 0.860769 3 1 0 1.208631 0.573732 1.660535 4 1 0 1.234787 -1.167279 1.290299 5 1 0 2.123683 -0.024324 0.257532 6 6 0 -0.015712 1.384930 -0.585415 7 1 0 -0.890103 1.498669 -1.226730 8 1 0 -0.057453 2.115553 0.221912 9 1 0 0.889529 1.540587 -1.172834 10 6 0 0.027867 -1.014400 -1.109132 11 1 0 0.013389 -2.016290 -0.680439 12 1 0 -0.844906 -0.877252 -1.748040 13 1 0 0.935963 -0.880909 -1.697434 14 6 0 -1.238073 -0.204586 0.835105 15 1 0 -2.127391 -0.084611 0.214866 16 1 0 -1.227261 -1.208222 1.259215 17 1 0 -1.256230 0.531098 1.638315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6408988 4.6245628 4.6213444 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 213.3169474262 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)4+_Opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708207 0.175612 -0.664183 0.162679 Ang= 89.82 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=43473520. 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) = -214.181025526 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0101 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 7 0.000673913 0.001663493 -0.003634641 2 6 0.002926736 0.001353877 -0.001490157 3 1 -0.001433069 -0.000699458 -0.000504584 4 1 -0.001495486 0.000523552 0.000524470 5 1 -0.001576044 -0.001020084 0.001254300 6 6 -0.000128470 -0.005439640 0.000641100 7 1 -0.000439348 0.001007103 0.000078714 8 1 0.000197107 0.000822511 -0.000728666 9 1 0.000363703 0.000951672 0.000338229 10 6 -0.000376507 0.001373312 0.005710830 11 1 0.000233309 0.000338947 -0.000869306 12 1 -0.000362532 -0.000323506 -0.000805472 13 1 0.000329765 -0.000533013 -0.000556654 14 6 -0.002984847 0.001325338 -0.001725702 15 1 0.001337579 -0.001050996 0.001441907 16 1 0.001403377 0.000452488 0.000678995 17 1 0.001330815 -0.000745594 -0.000353362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005710830 RMS 0.001622267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003574120 RMS 0.000977545 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= -7.62D-03 DEPred=-8.21D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5373D-01 Trust test= 9.29D-01 RLast= 2.51D-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 0.05143 Eigenvalues --- 0.05189 0.05408 0.06041 0.06043 0.06062 Eigenvalues --- 0.06066 0.06080 0.06081 0.06086 0.06091 Eigenvalues --- 0.14626 0.14640 0.15856 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.34021 Eigenvalues --- 0.35740 0.35740 0.36358 0.37172 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38748 RFO step: Lambda=-4.37072531D-04 EMin= 7.65670191D-03 Quartic linear search produced a step of 0.01977. Iteration 1 RMS(Cart)= 0.00903740 RMS(Int)= 0.00007767 Iteration 2 RMS(Cart)= 0.00007960 RMS(Int)= 0.00002946 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85288 -0.00122 0.00148 -0.00283 -0.00135 2.85153 R2 2.83915 0.00265 0.00121 0.00807 0.00928 2.84843 R3 2.83565 0.00357 0.00114 0.01067 0.01181 2.84746 R4 2.85138 -0.00087 0.00145 -0.00185 -0.00040 2.85099 R5 2.05880 0.00061 0.00073 0.00198 0.00270 2.06150 R6 2.05919 0.00050 0.00074 0.00167 0.00241 2.06160 R7 2.06111 -0.00020 0.00077 -0.00021 0.00056 2.06168 R8 2.06039 0.00008 0.00076 0.00055 0.00131 2.06170 R9 2.05913 0.00044 0.00073 0.00152 0.00226 2.06139 R10 2.06037 0.00011 0.00076 0.00063 0.00139 2.06176 R11 2.05952 0.00033 0.00074 0.00121 0.00196 2.06147 R12 2.06036 0.00009 0.00076 0.00056 0.00132 2.06168 R13 2.06020 0.00015 0.00076 0.00074 0.00150 2.06169 R14 2.06143 -0.00024 0.00078 -0.00032 0.00045 2.06188 R15 2.05908 0.00050 0.00073 0.00167 0.00241 2.06149 R16 2.05859 0.00066 0.00072 0.00211 0.00283 2.06142 A1 1.90829 0.00023 -0.00005 0.00209 0.00203 1.91032 A2 1.90950 0.00022 -0.00022 0.00144 0.00122 1.91073 A3 1.91057 -0.00043 0.00132 -0.00254 -0.00122 1.90935 A4 1.91559 -0.00039 -0.00053 -0.00284 -0.00338 1.91221 A5 1.90907 0.00022 -0.00010 0.00148 0.00136 1.91042 A6 1.91077 0.00015 -0.00038 0.00037 -0.00001 1.91076 A7 1.91004 -0.00142 -0.00001 -0.00899 -0.00906 1.90098 A8 1.91033 -0.00149 -0.00001 -0.00944 -0.00951 1.90082 A9 1.91531 -0.00261 0.00009 -0.01660 -0.01660 1.89872 A10 1.91202 0.00148 0.00003 0.00957 0.00955 1.92157 A11 1.90825 0.00201 -0.00005 0.01266 0.01252 1.92078 A12 1.90784 0.00205 -0.00006 0.01289 0.01275 1.92059 A13 1.90929 -0.00114 -0.00003 -0.00722 -0.00727 1.90202 A14 1.90882 -0.00103 -0.00004 -0.00661 -0.00667 1.90215 A15 1.90908 -0.00110 -0.00003 -0.00702 -0.00708 1.90200 A16 1.91254 0.00108 0.00004 0.00683 0.00684 1.91938 A17 1.91140 0.00113 0.00002 0.00730 0.00728 1.91868 A18 1.91267 0.00105 0.00004 0.00665 0.00666 1.91934 A19 1.90847 -0.00093 -0.00004 -0.00598 -0.00604 1.90243 A20 1.90876 -0.00099 -0.00004 -0.00630 -0.00636 1.90240 A21 1.90770 -0.00080 -0.00006 -0.00504 -0.00511 1.90258 A22 1.91294 0.00094 0.00005 0.00586 0.00588 1.91882 A23 1.91335 0.00086 0.00005 0.00553 0.00556 1.91891 A24 1.91257 0.00090 0.00004 0.00586 0.00588 1.91845 A25 1.91528 -0.00260 0.00009 -0.01665 -0.01664 1.89864 A26 1.91027 -0.00145 -0.00001 -0.00916 -0.00923 1.90105 A27 1.90923 -0.00124 -0.00003 -0.00783 -0.00791 1.90132 A28 1.90784 0.00201 -0.00006 0.01257 0.01243 1.92027 A29 1.90854 0.00192 -0.00004 0.01209 0.01197 1.92051 A30 1.91264 0.00138 0.00004 0.00903 0.00903 1.92167 D1 1.03806 0.00013 0.00049 0.00352 0.00403 1.04209 D2 3.13360 0.00015 0.00052 0.00396 0.00446 3.13806 D3 -1.05593 0.00014 0.00050 0.00374 0.00425 -1.05168 D4 3.13640 -0.00008 -0.00033 0.00220 0.00189 3.13829 D5 -1.05124 -0.00005 -0.00030 0.00264 0.00232 -1.04892 D6 1.04242 -0.00007 -0.00032 0.00242 0.00211 1.04452 D7 -1.05295 -0.00002 -0.00013 0.00199 0.00188 -1.05108 D8 1.04259 0.00000 -0.00010 0.00243 0.00231 1.04490 D9 3.13625 -0.00001 -0.00012 0.00221 0.00209 3.13834 D10 3.12081 0.00023 -0.00064 0.01121 0.01058 3.13139 D11 -1.06757 0.00022 -0.00063 0.01114 0.01051 -1.05706 D12 1.02726 0.00021 -0.00062 0.01097 0.01035 1.03761 D13 1.02620 0.00006 0.00000 0.00990 0.00990 1.03610 D14 3.12100 0.00005 0.00001 0.00982 0.00983 3.13084 D15 -1.06735 0.00004 0.00002 0.00965 0.00967 -1.05768 D16 -1.07044 -0.00002 0.00088 0.01028 0.01115 -1.05928 D17 1.02436 -0.00003 0.00089 0.01020 0.01109 1.03545 D18 3.11919 -0.00004 0.00090 0.01003 0.01092 3.13011 D19 1.07240 -0.00025 0.00049 -0.01384 -0.01335 1.05905 D20 -3.11603 -0.00027 0.00050 -0.01416 -0.01366 -3.12969 D21 -1.02221 -0.00025 0.00048 -0.01389 -0.01341 -1.03561 D22 -3.11691 -0.00007 -0.00005 -0.01213 -0.01218 -3.12910 D23 -1.02216 -0.00009 -0.00004 -0.01245 -0.01249 -1.03465 D24 1.07167 -0.00008 -0.00005 -0.01218 -0.01224 1.05943 D25 -1.02131 0.00005 -0.00076 -0.01184 -0.01260 -1.03391 D26 1.07344 0.00003 -0.00076 -0.01216 -0.01291 1.06053 D27 -3.11592 0.00005 -0.00077 -0.01189 -0.01266 -3.12857 D28 3.14041 0.00002 0.00012 0.00064 0.00075 3.14116 D29 -1.04918 0.00000 0.00010 0.00018 0.00030 -1.04888 D30 1.04660 0.00004 0.00013 0.00084 0.00096 1.04756 D31 1.04988 -0.00013 -0.00054 -0.00127 -0.00182 1.04806 D32 -3.13971 -0.00016 -0.00056 -0.00172 -0.00227 3.14121 D33 -1.04394 -0.00012 -0.00053 -0.00106 -0.00161 -1.04555 D34 -1.04971 0.00012 0.00042 0.00108 0.00150 -1.04822 D35 1.04388 0.00010 0.00041 0.00062 0.00104 1.04493 D36 3.13965 0.00014 0.00043 0.00128 0.00171 3.14136 Item Value Threshold Converged? Maximum Force 0.003574 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.024282 0.001800 NO RMS Displacement 0.009073 0.001200 NO Predicted change in Energy=-2.210748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007879 -0.000731 -0.000382 2 6 0 1.299897 0.483865 -0.610984 3 1 0 1.359677 0.128437 -1.640624 4 1 0 1.313890 1.574513 -0.589479 5 1 0 2.133678 0.087711 -0.029491 6 6 0 -0.026540 -1.507404 -0.028384 7 1 0 -0.958548 -1.849464 0.423994 8 1 0 0.030538 -1.844483 -1.064267 9 1 0 0.824098 -1.892265 0.536109 10 6 0 -0.085555 0.479650 1.424745 11 1 0 -0.072711 1.570423 1.433447 12 1 0 -1.016116 0.115008 1.862191 13 1 0 0.765904 0.092936 1.986665 14 6 0 -1.155502 0.543371 -0.791964 15 1 0 -2.083636 0.186842 -0.342569 16 1 0 -1.122368 1.633443 -0.765608 17 1 0 -1.079092 0.190710 -1.821412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508966 0.000000 3 H 2.129421 1.090899 0.000000 4 H 2.129341 1.090950 1.788334 0.000000 5 H 2.127836 1.090992 1.787872 1.787797 0.000000 6 C 1.507326 2.462521 2.682702 3.407315 2.685318 7 H 2.128824 3.408251 3.680884 4.232579 3.676976 8 H 2.128799 2.690343 2.447695 3.682656 3.037653 9 H 2.128834 2.681082 3.017987 3.677689 2.440329 10 C 1.506812 2.462456 3.407130 2.685939 2.682054 11 H 2.128588 2.691535 3.685237 2.452531 3.034267 12 H 2.128647 3.408308 4.232527 3.683717 3.674290 13 H 2.128786 2.680626 3.675738 3.021899 2.436332 14 C 1.508677 2.462779 2.686731 2.683683 3.407007 15 H 2.127608 3.407135 3.680321 3.678285 4.230081 16 H 2.129215 2.685667 3.031707 2.443328 3.678722 17 H 2.129392 2.685269 2.446254 3.026374 3.680147 6 7 8 9 10 6 C 0.000000 7 H 1.091004 0.000000 8 H 1.090840 1.786962 0.000000 9 H 1.091034 1.786680 1.786959 0.000000 10 C 2.462408 2.681118 3.407382 2.691305 0.000000 11 H 3.407654 3.674144 4.232118 3.687776 1.090884 12 H 2.680626 2.435339 3.674132 3.028866 1.090993 13 H 2.692486 3.031269 3.688162 2.459375 1.091001 14 C 2.462374 2.691283 2.680054 3.408067 2.462245 15 H 2.683435 2.449487 3.019414 3.680989 2.683555 16 H 3.407236 3.684105 3.676188 4.232471 2.684003 17 H 2.684475 3.036229 2.438556 3.676795 3.407072 11 12 13 14 15 11 H 0.000000 12 H 1.786635 0.000000 13 H 1.786699 1.786499 0.000000 14 C 2.679502 2.692111 3.408148 0.000000 15 H 3.018667 2.450658 3.681580 1.091101 0.000000 16 H 2.437540 3.036818 3.676104 1.090894 1.787639 17 H 3.675666 3.684919 4.232614 1.090858 1.787764 16 17 16 H 0.000000 17 H 1.788316 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 7 0 -0.000216 0.000478 -0.000794 2 6 0 0.087422 -1.494900 0.181254 3 1 0 0.997569 -1.731127 0.734327 4 1 0 -0.787725 -1.835329 0.736589 5 1 0 0.113662 -1.967598 -0.801665 6 6 0 1.206540 0.484963 -0.763058 7 1 0 1.130157 1.564733 -0.899268 8 1 0 2.105738 0.243816 -0.194530 9 1 0 1.235466 -0.011316 -1.734256 10 6 0 -1.251633 0.340702 -0.768053 11 1 0 -2.119208 -0.002334 -0.202662 12 1 0 -1.300978 1.421852 -0.905698 13 1 0 -1.219617 -0.156484 -1.738653 14 6 0 -0.041968 0.668271 1.351395 15 1 0 -0.104788 1.748104 1.208164 16 1 0 -0.918103 0.311984 1.894991 17 1 0 0.867173 0.416131 1.898989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6243380 4.6236733 4.6230861 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 213.1869742048 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_N(CH3)4+_Opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713154 -0.093906 -0.252668 0.647110 Ang= -89.02 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=43473520. 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) = -214.181256145 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 7 0.000190287 0.000495786 -0.001051582 2 6 0.000862245 0.000137584 -0.000023429 3 1 -0.000047660 0.000226835 0.000467694 4 1 -0.000004401 -0.000540019 -0.000052145 5 1 -0.000289647 0.000271861 -0.000432901 6 6 0.000001384 -0.001766246 0.000259158 7 1 0.000371612 0.000301441 -0.000278308 8 1 0.000046302 0.000263493 0.000382400 9 1 -0.000389610 0.000318764 -0.000217237 10 6 -0.000118810 0.000483143 0.001970839 11 1 0.000088231 -0.000450121 -0.000172167 12 1 0.000351665 0.000161406 -0.000380647 13 1 -0.000361116 0.000041706 -0.000405150 14 6 -0.001112312 0.000090211 -0.000074222 15 1 0.000390155 0.000279447 -0.000383951 16 1 0.000017328 -0.000517871 -0.000073096 17 1 0.000004348 0.000202577 0.000464744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970839 RMS 0.000527603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035730 RMS 0.000278308 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= -2.31D-04 DEPred=-2.21D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 8.4853D-01 2.1251D-01 Trust test= 1.04D+00 RLast= 7.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00733 0.00766 0.00766 0.00766 0.05157 Eigenvalues --- 0.05185 0.05321 0.06148 0.06149 0.06151 Eigenvalues --- 0.06154 0.06162 0.06166 0.06180 0.06180 Eigenvalues --- 0.14470 0.14616 0.14790 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17409 0.32207 Eigenvalues --- 0.35740 0.35741 0.37080 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38093 0.39942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.18116556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04160 -0.04160 Iteration 1 RMS(Cart)= 0.00363715 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85153 0.00049 -0.00006 0.00153 0.00148 2.85301 R2 2.84843 0.00088 0.00039 0.00284 0.00323 2.85166 R3 2.84746 0.00104 0.00049 0.00334 0.00383 2.85129 R4 2.85099 0.00059 -0.00002 0.00185 0.00183 2.85282 R5 2.06150 -0.00052 0.00011 -0.00134 -0.00122 2.06028 R6 2.06160 -0.00054 0.00010 -0.00141 -0.00130 2.06029 R7 2.06168 -0.00055 0.00002 -0.00147 -0.00144 2.06023 R8 2.06170 -0.00053 0.00005 -0.00139 -0.00133 2.06037 R9 2.06139 -0.00044 0.00009 -0.00113 -0.00104 2.06035 R10 2.06176 -0.00053 0.00006 -0.00139 -0.00133 2.06043 R11 2.06147 -0.00045 0.00008 -0.00116 -0.00108 2.06039 R12 2.06168 -0.00051 0.00005 -0.00133 -0.00127 2.06040 R13 2.06169 -0.00051 0.00006 -0.00132 -0.00126 2.06043 R14 2.06188 -0.00058 0.00002 -0.00155 -0.00153 2.06035 R15 2.06149 -0.00052 0.00010 -0.00134 -0.00124 2.06025 R16 2.06142 -0.00050 0.00012 -0.00129 -0.00118 2.06025 A1 1.91032 0.00001 0.00008 0.00019 0.00027 1.91060 A2 1.91073 -0.00001 0.00005 -0.00016 -0.00011 1.91061 A3 1.90935 0.00006 -0.00005 0.00138 0.00133 1.91068 A4 1.91221 -0.00007 -0.00014 -0.00142 -0.00156 1.91065 A5 1.91042 0.00001 0.00006 0.00018 0.00023 1.91066 A6 1.91076 0.00000 0.00000 -0.00016 -0.00016 1.91060 A7 1.90098 -0.00005 -0.00038 -0.00067 -0.00105 1.89993 A8 1.90082 -0.00003 -0.00040 -0.00050 -0.00090 1.89992 A9 1.89872 0.00032 -0.00069 0.00210 0.00141 1.90012 A10 1.92157 -0.00004 0.00040 -0.00076 -0.00036 1.92121 A11 1.92078 -0.00010 0.00052 -0.00014 0.00038 1.92115 A12 1.92059 -0.00010 0.00053 -0.00001 0.00051 1.92110 A13 1.90202 -0.00014 -0.00030 -0.00105 -0.00135 1.90066 A14 1.90215 -0.00015 -0.00028 -0.00116 -0.00144 1.90071 A15 1.90200 -0.00015 -0.00029 -0.00106 -0.00135 1.90065 A16 1.91938 0.00013 0.00028 0.00093 0.00122 1.92060 A17 1.91868 0.00016 0.00030 0.00135 0.00165 1.92033 A18 1.91934 0.00013 0.00028 0.00092 0.00120 1.92054 A19 1.90243 -0.00018 -0.00025 -0.00133 -0.00159 1.90084 A20 1.90240 -0.00018 -0.00026 -0.00123 -0.00150 1.90090 A21 1.90258 -0.00021 -0.00021 -0.00149 -0.00171 1.90087 A22 1.91882 0.00018 0.00024 0.00130 0.00155 1.92037 A23 1.91891 0.00018 0.00023 0.00122 0.00145 1.92036 A24 1.91845 0.00020 0.00024 0.00146 0.00170 1.92015 A25 1.89864 0.00033 -0.00069 0.00219 0.00150 1.90014 A26 1.90105 -0.00004 -0.00038 -0.00061 -0.00099 1.90005 A27 1.90132 -0.00008 -0.00033 -0.00090 -0.00123 1.90009 A28 1.92027 -0.00008 0.00052 0.00014 0.00065 1.92092 A29 1.92051 -0.00008 0.00050 -0.00002 0.00048 1.92099 A30 1.92167 -0.00003 0.00038 -0.00079 -0.00042 1.92125 D1 1.04209 0.00010 0.00017 0.00339 0.00356 1.04565 D2 3.13806 0.00001 0.00019 0.00178 0.00196 3.14003 D3 -1.05168 0.00006 0.00018 0.00271 0.00289 -1.04879 D4 3.13829 0.00002 0.00008 0.00167 0.00174 3.14003 D5 -1.04892 -0.00007 0.00010 0.00005 0.00015 -1.04877 D6 1.04452 -0.00002 0.00009 0.00099 0.00107 1.04560 D7 -1.05108 0.00005 0.00008 0.00221 0.00229 -1.04878 D8 1.04490 -0.00005 0.00010 0.00060 0.00070 1.04560 D9 3.13834 0.00001 0.00009 0.00154 0.00162 3.13997 D10 3.13139 0.00001 0.00044 0.00502 0.00546 3.13685 D11 -1.05706 0.00000 0.00044 0.00483 0.00527 -1.05179 D12 1.03761 -0.00001 0.00043 0.00463 0.00506 1.04267 D13 1.03610 0.00005 0.00041 0.00597 0.00638 1.04249 D14 3.13084 0.00004 0.00041 0.00579 0.00620 3.13703 D15 -1.05768 0.00003 0.00040 0.00559 0.00599 -1.05169 D16 -1.05928 0.00010 0.00046 0.00693 0.00739 -1.05189 D17 1.03545 0.00008 0.00046 0.00675 0.00721 1.04266 D18 3.13011 0.00007 0.00045 0.00655 0.00700 3.13711 D19 1.05905 -0.00002 -0.00056 -0.00627 -0.00682 1.05223 D20 -3.12969 -0.00002 -0.00057 -0.00621 -0.00678 -3.13648 D21 -1.03561 -0.00001 -0.00056 -0.00607 -0.00662 -1.04224 D22 -3.12910 -0.00005 -0.00051 -0.00701 -0.00751 -3.13661 D23 -1.03465 -0.00005 -0.00052 -0.00695 -0.00747 -1.04213 D24 1.05943 -0.00004 -0.00051 -0.00681 -0.00731 1.05211 D25 -1.03391 -0.00009 -0.00052 -0.00776 -0.00828 -1.04220 D26 1.06053 -0.00009 -0.00054 -0.00771 -0.00824 1.05229 D27 -3.12857 -0.00008 -0.00053 -0.00756 -0.00808 -3.13666 D28 3.14116 0.00000 0.00003 0.00016 0.00019 3.14135 D29 -1.04888 0.00007 0.00001 0.00126 0.00128 -1.04760 D30 1.04756 -0.00004 0.00004 -0.00059 -0.00055 1.04701 D31 1.04806 -0.00005 -0.00008 -0.00103 -0.00110 1.04696 D32 3.14121 0.00002 -0.00009 0.00008 -0.00002 3.14119 D33 -1.04555 -0.00010 -0.00007 -0.00177 -0.00184 -1.04738 D34 -1.04822 0.00003 0.00006 0.00070 0.00076 -1.04745 D35 1.04493 0.00009 0.00004 0.00181 0.00185 1.04678 D36 3.14136 -0.00002 0.00007 -0.00004 0.00003 3.14139 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.014366 0.001800 NO RMS Displacement 0.003637 0.001200 NO Predicted change in Energy=-1.395632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007960 -0.000457 -0.001056 2 6 0 1.300482 0.484814 -0.611988 3 1 0 1.358133 0.131240 -1.641702 4 1 0 1.313632 1.574757 -0.589235 5 1 0 2.134850 0.088398 -0.032952 6 6 0 -0.025719 -1.508882 -0.027548 7 1 0 -0.959980 -1.849189 0.419778 8 1 0 0.037327 -1.845460 -1.062669 9 1 0 0.821909 -1.891109 0.541880 10 6 0 -0.085100 0.479729 1.426306 11 1 0 -0.065109 1.569828 1.434410 12 1 0 -1.018574 0.120124 1.860017 13 1 0 0.763023 0.086501 1.987456 14 6 0 -1.157639 0.542906 -0.791731 15 1 0 -2.085061 0.186581 -0.342673 16 1 0 -1.123981 1.632312 -0.765754 17 1 0 -1.080660 0.190467 -1.820553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509748 0.000000 3 H 2.128857 1.090252 0.000000 4 H 2.128857 1.090259 1.787011 0.000000 5 H 2.128984 1.090228 1.786953 1.786928 0.000000 6 C 1.509033 2.464793 2.685245 3.408545 2.686893 7 H 2.128807 3.409076 3.680413 4.232118 3.679290 8 H 2.128831 2.688652 2.446865 3.681165 3.033105 9 H 2.128816 2.684297 3.024146 3.678782 2.443909 10 C 1.508840 2.464651 3.408377 2.686622 2.685284 11 H 2.128778 2.688836 3.682067 2.448691 3.031106 12 H 2.128827 3.409081 4.232127 3.681573 3.678100 13 H 2.128817 2.684143 3.677900 3.026122 2.442123 14 C 1.509645 2.465368 2.687197 2.685684 3.409223 15 H 2.128948 3.409307 3.680506 3.679529 4.232400 16 H 2.128847 2.686711 3.030082 2.444674 3.679762 17 H 2.128876 2.686467 2.446059 3.027381 3.680412 6 7 8 9 10 6 C 0.000000 7 H 1.090299 0.000000 8 H 1.090291 1.786696 0.000000 9 H 1.090330 1.786559 1.786681 0.000000 10 C 2.464100 2.683723 3.408296 2.688074 0.000000 11 H 3.408420 3.676949 4.232031 3.682593 1.090313 12 H 2.683714 2.440474 3.677029 3.028187 1.090319 13 H 2.688420 3.028737 3.682713 2.450326 1.090335 14 C 2.464761 2.688669 2.684333 3.409040 2.464552 15 H 2.686035 2.447754 3.025246 3.680992 2.686087 16 H 3.408552 3.681472 3.678545 4.232126 2.685675 17 H 2.686178 3.032135 2.443212 3.678834 3.408358 11 12 13 14 15 11 H 0.000000 12 H 1.786584 0.000000 13 H 1.786595 1.786466 0.000000 14 C 2.684007 2.688838 3.408977 0.000000 15 H 3.025162 2.448194 3.681182 1.090290 0.000000 16 H 2.442507 3.031914 3.678381 1.090236 1.786844 17 H 3.678147 3.681766 4.232128 1.090236 1.786887 16 17 16 H 0.000000 17 H 1.787007 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 7 0 -0.000022 0.000098 -0.000032 2 6 0 1.263272 -0.815621 0.134242 3 1 0 1.319789 -1.213476 1.147734 4 1 0 1.233713 -1.632380 -0.587350 5 1 0 2.121009 -0.172402 -0.063632 6 6 0 0.025492 1.134291 0.995024 7 1 0 -0.887971 1.719640 0.886839 8 1 0 0.086649 0.719773 2.001587 9 1 0 0.895777 1.759963 0.795127 10 6 0 -0.091106 0.559685 -1.398304 11 1 0 -0.114049 -0.266926 -2.108916 12 1 0 -1.003220 1.150921 -1.483644 13 1 0 0.779987 1.188377 -1.584785 14 6 0 -1.197589 -0.878747 0.269216 15 1 0 -2.103562 -0.280339 0.169958 16 1 0 -1.206590 -1.693827 -0.454785 17 1 0 -1.121793 -1.277658 1.281016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6188200 4.6179327 4.6172125 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 213.0971677243 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: "H:\Inorganic Computational\MWT_N(CH3)4+_Opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.667864 -0.322863 0.529083 -0.412054 Ang= -96.20 deg. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181271158 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 7 0.000037855 0.000068876 -0.000196844 2 6 -0.000201172 -0.000008420 0.000024527 3 1 0.000055652 0.000066939 0.000050371 4 1 0.000063476 -0.000072421 -0.000030308 5 1 -0.000015330 0.000035072 -0.000068119 6 6 0.000028164 -0.000263714 0.000011208 7 1 0.000057581 0.000035112 -0.000068519 8 1 0.000018507 0.000030114 0.000082951 9 1 -0.000081426 0.000037849 -0.000038184 10 6 -0.000001646 0.000128092 0.000382797 11 1 0.000033262 -0.000091402 -0.000013395 12 1 0.000054498 0.000049551 -0.000077357 13 1 -0.000080067 0.000009157 -0.000071463 14 6 0.000072693 -0.000072951 0.000086456 15 1 0.000051883 0.000045184 -0.000061777 16 1 -0.000047019 -0.000055481 -0.000051587 17 1 -0.000046910 0.000058443 0.000039242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382797 RMS 0.000093638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238659 RMS 0.000052965 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= -1.50D-05 DEPred=-1.40D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 8.4853D-01 9.4727D-02 Trust test= 1.08D+00 RLast= 3.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00625 0.00766 0.00766 0.00766 0.05171 Eigenvalues --- 0.05172 0.05452 0.06159 0.06165 0.06166 Eigenvalues --- 0.06167 0.06173 0.06173 0.06173 0.06211 Eigenvalues --- 0.14612 0.14661 0.14870 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16380 0.17601 0.30244 Eigenvalues --- 0.35739 0.35740 0.37088 0.37175 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37679 0.39234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.34163628D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20736 -0.21280 0.00543 Iteration 1 RMS(Cart)= 0.00170809 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85301 -0.00007 0.00031 -0.00047 -0.00016 2.85285 R2 2.85166 0.00016 0.00062 0.00018 0.00080 2.85246 R3 2.85129 0.00024 0.00073 0.00039 0.00112 2.85242 R4 2.85282 -0.00004 0.00038 -0.00042 -0.00004 2.85278 R5 2.06028 -0.00007 -0.00027 0.00005 -0.00022 2.06006 R6 2.06029 -0.00007 -0.00028 0.00004 -0.00025 2.06005 R7 2.06023 -0.00006 -0.00030 0.00007 -0.00023 2.06000 R8 2.06037 -0.00009 -0.00028 -0.00002 -0.00031 2.06006 R9 2.06035 -0.00009 -0.00023 -0.00006 -0.00028 2.06007 R10 2.06043 -0.00010 -0.00028 -0.00005 -0.00034 2.06009 R11 2.06039 -0.00009 -0.00023 -0.00006 -0.00030 2.06009 R12 2.06040 -0.00009 -0.00027 -0.00005 -0.00033 2.06008 R13 2.06043 -0.00010 -0.00027 -0.00008 -0.00035 2.06008 R14 2.06035 -0.00008 -0.00032 0.00000 -0.00032 2.06003 R15 2.06025 -0.00006 -0.00027 0.00008 -0.00020 2.06005 R16 2.06025 -0.00006 -0.00026 0.00007 -0.00019 2.06006 A1 1.91060 0.00001 0.00005 0.00003 0.00007 1.91067 A2 1.91061 0.00000 -0.00003 0.00005 0.00002 1.91063 A3 1.91068 -0.00002 0.00028 -0.00049 -0.00020 1.91048 A4 1.91065 0.00000 -0.00031 0.00037 0.00006 1.91071 A5 1.91066 0.00000 0.00004 -0.00006 -0.00002 1.91064 A6 1.91060 0.00001 -0.00003 0.00011 0.00007 1.91067 A7 1.89993 0.00008 -0.00017 0.00064 0.00047 1.90040 A8 1.89992 0.00008 -0.00013 0.00059 0.00045 1.90037 A9 1.90012 0.00004 0.00038 -0.00024 0.00014 1.90026 A10 1.92121 -0.00008 -0.00013 -0.00034 -0.00047 1.92074 A11 1.92115 -0.00006 0.00001 -0.00033 -0.00032 1.92084 A12 1.92110 -0.00006 0.00004 -0.00030 -0.00026 1.92084 A13 1.90066 -0.00001 -0.00024 0.00004 -0.00020 1.90046 A14 1.90071 -0.00001 -0.00026 0.00005 -0.00022 1.90049 A15 1.90065 0.00000 -0.00024 0.00011 -0.00013 1.90051 A16 1.92060 0.00000 0.00022 -0.00012 0.00010 1.92070 A17 1.92033 0.00001 0.00030 0.00002 0.00032 1.92065 A18 1.92054 0.00000 0.00021 -0.00009 0.00012 1.92066 A19 1.90084 -0.00001 -0.00030 0.00004 -0.00025 1.90059 A20 1.90090 -0.00004 -0.00028 -0.00012 -0.00040 1.90051 A21 1.90087 -0.00003 -0.00033 -0.00003 -0.00036 1.90051 A22 1.92037 0.00002 0.00029 0.00001 0.00029 1.92066 A23 1.92036 0.00002 0.00027 -0.00004 0.00023 1.92059 A24 1.92015 0.00004 0.00032 0.00014 0.00046 1.92061 A25 1.90014 0.00003 0.00040 -0.00028 0.00012 1.90025 A26 1.90005 0.00008 -0.00016 0.00057 0.00042 1.90047 A27 1.90009 0.00006 -0.00021 0.00052 0.00031 1.90040 A28 1.92092 -0.00005 0.00007 -0.00021 -0.00014 1.92078 A29 1.92099 -0.00005 0.00003 -0.00022 -0.00018 1.92081 A30 1.92125 -0.00007 -0.00014 -0.00036 -0.00049 1.92076 D1 1.04565 0.00000 0.00072 0.00025 0.00097 1.04661 D2 3.14003 0.00000 0.00038 0.00057 0.00095 3.14098 D3 -1.04879 0.00000 0.00058 0.00041 0.00098 -1.04780 D4 3.14003 0.00001 0.00035 0.00074 0.00110 3.14113 D5 -1.04877 0.00001 0.00002 0.00106 0.00108 -1.04769 D6 1.04560 0.00001 0.00021 0.00090 0.00112 1.04671 D7 -1.04878 0.00001 0.00047 0.00061 0.00107 -1.04771 D8 1.04560 0.00001 0.00013 0.00092 0.00106 1.04665 D9 3.13997 0.00001 0.00033 0.00077 0.00109 3.14106 D10 3.13685 0.00003 0.00107 0.00206 0.00314 3.13999 D11 -1.05179 0.00002 0.00104 0.00197 0.00301 -1.04878 D12 1.04267 0.00002 0.00099 0.00195 0.00295 1.04562 D13 1.04249 0.00002 0.00127 0.00176 0.00303 1.04552 D14 3.13703 0.00002 0.00123 0.00167 0.00290 3.13994 D15 -1.05169 0.00001 0.00119 0.00165 0.00284 -1.04885 D16 -1.05189 0.00001 0.00147 0.00145 0.00292 -1.04897 D17 1.04266 0.00000 0.00143 0.00135 0.00279 1.04545 D18 3.13711 0.00000 0.00139 0.00134 0.00273 3.13984 D19 1.05223 -0.00003 -0.00134 -0.00242 -0.00377 1.04846 D20 -3.13648 -0.00003 -0.00133 -0.00246 -0.00379 -3.14027 D21 -1.04224 -0.00003 -0.00130 -0.00238 -0.00368 -1.04592 D22 -3.13661 -0.00002 -0.00149 -0.00214 -0.00363 -3.14024 D23 -1.04213 -0.00002 -0.00148 -0.00218 -0.00366 -1.04578 D24 1.05211 -0.00001 -0.00145 -0.00209 -0.00354 1.04857 D25 -1.04220 -0.00001 -0.00165 -0.00192 -0.00357 -1.04577 D26 1.05229 -0.00002 -0.00164 -0.00196 -0.00360 1.04869 D27 -3.13666 -0.00001 -0.00161 -0.00188 -0.00349 -3.14015 D28 3.14135 0.00000 0.00003 0.00004 0.00008 3.14143 D29 -1.04760 0.00000 0.00026 -0.00004 0.00022 -1.04738 D30 1.04701 0.00000 -0.00012 0.00017 0.00005 1.04706 D31 1.04696 0.00000 -0.00022 0.00035 0.00013 1.04708 D32 3.14119 0.00001 0.00001 0.00026 0.00027 3.14146 D33 -1.04738 0.00000 -0.00037 0.00047 0.00010 -1.04728 D34 -1.04745 -0.00001 0.00015 -0.00013 0.00002 -1.04743 D35 1.04678 0.00000 0.00038 -0.00022 0.00016 1.04694 D36 3.14139 -0.00001 0.00000 0.00000 -0.00001 3.14138 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007003 0.001800 NO RMS Displacement 0.001708 0.001200 NO Predicted change in Energy=-1.079542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007960 -0.000493 -0.000986 2 6 0 1.300000 0.485195 -0.612400 3 1 0 1.357359 0.132732 -1.642390 4 1 0 1.313651 1.574988 -0.588996 5 1 0 2.134764 0.088369 -0.034450 6 6 0 -0.025315 -1.509354 -0.027414 7 1 0 -0.960638 -1.849566 0.417358 8 1 0 0.040508 -1.845754 -1.062261 9 1 0 0.820851 -1.891130 0.544148 10 6 0 -0.084846 0.480002 1.426915 11 1 0 -0.061403 1.569876 1.434893 12 1 0 -1.019787 0.123182 1.859331 13 1 0 0.761582 0.083990 1.988307 14 6 0 -1.157926 0.542475 -0.791470 15 1 0 -2.085091 0.186125 -0.342307 16 1 0 -1.124807 1.631807 -0.766046 17 1 0 -1.081371 0.190115 -1.820243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509665 0.000000 3 H 2.129046 1.090137 0.000000 4 H 2.129020 1.090129 1.786519 0.000000 5 H 2.128922 1.090105 1.786560 1.786556 0.000000 6 C 1.509459 2.465135 2.686332 3.409013 2.686765 7 H 2.128911 3.409105 3.680377 4.232341 3.679841 8 H 2.128932 2.687382 2.446437 3.680537 3.030369 9 H 2.128960 2.685909 3.027343 3.679788 2.445313 10 C 1.509434 2.465082 3.408986 2.686761 2.686192 11 H 2.128994 2.687258 3.680752 2.446820 3.029353 12 H 2.128929 3.409094 4.232371 3.680622 3.679512 13 H 2.128936 2.685990 3.679577 3.028259 2.444830 14 C 1.509625 2.465105 2.686748 2.686219 3.408973 15 H 2.128894 3.408993 3.680154 3.679843 4.232199 16 H 2.129057 2.686636 3.029250 2.445537 3.679977 17 H 2.129007 2.686425 2.445880 3.028196 3.680072 6 7 8 9 10 6 C 0.000000 7 H 1.090136 0.000000 8 H 1.090141 1.786500 0.000000 9 H 1.090152 1.786479 1.786489 0.000000 10 C 2.464986 2.685723 3.408938 2.687347 0.000000 11 H 3.409002 3.679209 4.232339 3.681081 1.090155 12 H 2.685880 2.444283 3.679217 3.029044 1.090147 13 H 2.687207 3.028623 3.681009 2.447490 1.090150 14 C 2.465074 2.687387 2.685742 3.409085 2.465083 15 H 2.686352 2.446533 3.027382 3.680393 2.686539 16 H 3.409010 3.680673 3.679557 4.232408 2.686494 17 H 2.686575 3.030138 2.444977 3.679725 3.408979 11 12 13 14 15 11 H 0.000000 12 H 1.786497 0.000000 13 H 1.786457 1.786462 0.000000 14 C 2.686001 2.687309 3.409087 0.000000 15 H 3.027956 2.446639 3.680454 1.090123 0.000000 16 H 2.445157 3.029783 3.679764 1.090132 1.786532 17 H 3.679672 3.680698 4.232351 1.090135 1.786552 16 17 16 H 0.000000 17 H 1.786532 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 7 0 -0.000097 0.000011 0.000000 2 6 0 1.029294 0.757490 0.803534 3 1 0 1.592545 0.049768 1.412038 4 1 0 1.699195 1.277171 0.118300 5 1 0 0.517803 1.476559 1.443571 6 6 0 -0.935038 -0.725941 0.936666 7 1 0 -1.674697 -1.267867 0.347076 8 1 0 -0.356312 -1.423312 1.542601 9 1 0 -1.429937 0.004157 1.577342 10 6 0 -0.788785 0.968345 -0.847755 11 1 0 -0.105246 1.485981 -1.521004 12 1 0 -1.529528 0.412072 -1.422457 13 1 0 -1.284943 1.686340 -0.194505 14 6 0 0.694661 -0.999910 -0.892435 15 1 0 -0.056755 -1.541116 -1.467620 16 1 0 1.366757 -0.465970 -1.564434 17 1 0 1.261008 -1.693760 -0.270972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170186 4.6168894 4.6167674 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 213.0803919807 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: "H:\Inorganic Computational\MWT_N(CH3)4+_Opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.673858 -0.361601 0.205968 -0.610522 Ang= -95.27 deg. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181271273 A.U. after 7 cycles NFock= 7 Conv=0.21D-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 7 0.000020537 0.000083192 -0.000086657 2 6 -0.000137116 -0.000053488 0.000055789 3 1 0.000008195 0.000000251 -0.000015605 4 1 0.000006860 0.000023580 0.000008578 5 1 0.000041872 -0.000001879 -0.000001665 6 6 0.000013578 0.000051514 0.000010800 7 1 -0.000017041 -0.000010421 -0.000001689 8 1 0.000011523 -0.000012336 -0.000016990 9 1 0.000008738 0.000000837 0.000005566 10 6 0.000007753 -0.000015652 -0.000034778 11 1 0.000006215 0.000005503 -0.000000711 12 1 -0.000013044 0.000002987 0.000001604 13 1 0.000006905 -0.000015152 0.000005619 14 6 0.000088282 -0.000065228 0.000083330 15 1 -0.000035400 -0.000006807 -0.000003704 16 1 -0.000002265 0.000013976 0.000001147 17 1 -0.000015594 -0.000000877 -0.000010635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137116 RMS 0.000036876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097850 RMS 0.000018488 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.15D-07 DEPred=-1.08D-06 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00481 0.00766 0.00766 0.00766 0.05171 Eigenvalues --- 0.05174 0.05460 0.06158 0.06168 0.06169 Eigenvalues --- 0.06169 0.06170 0.06170 0.06174 0.06210 Eigenvalues --- 0.14606 0.14616 0.15014 0.15864 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16209 0.17132 0.32105 Eigenvalues --- 0.35739 0.35763 0.36768 0.37204 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37275 0.37725 0.44293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.83766189D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17763 -0.18836 0.00917 0.00155 Iteration 1 RMS(Cart)= 0.00063945 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85285 -0.00010 -0.00004 -0.00029 -0.00033 2.85252 R2 2.85246 -0.00003 0.00009 -0.00009 0.00000 2.85246 R3 2.85242 -0.00003 0.00014 -0.00012 0.00002 2.85244 R4 2.85278 -0.00008 -0.00003 -0.00025 -0.00027 2.85251 R5 2.06006 0.00002 -0.00003 0.00004 0.00001 2.06007 R6 2.06005 0.00002 -0.00003 0.00006 0.00003 2.06007 R7 2.06000 0.00003 -0.00003 0.00009 0.00006 2.06006 R8 2.06006 0.00002 -0.00004 0.00006 0.00001 2.06007 R9 2.06007 0.00002 -0.00004 0.00006 0.00002 2.06009 R10 2.06009 0.00001 -0.00005 0.00002 -0.00002 2.06007 R11 2.06009 0.00001 -0.00004 0.00002 -0.00002 2.06007 R12 2.06008 0.00001 -0.00005 0.00003 -0.00001 2.06006 R13 2.06008 0.00001 -0.00005 0.00004 -0.00001 2.06007 R14 2.06003 0.00003 -0.00004 0.00008 0.00004 2.06007 R15 2.06005 0.00001 -0.00003 0.00004 0.00001 2.06006 R16 2.06006 0.00001 -0.00003 0.00002 0.00000 2.06005 A1 1.91067 -0.00001 0.00001 -0.00004 -0.00004 1.91063 A2 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A3 1.91048 0.00001 -0.00005 0.00024 0.00019 1.91067 A4 1.91071 0.00000 0.00003 -0.00013 -0.00010 1.91061 A5 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A6 1.91067 0.00000 0.00001 -0.00004 -0.00002 1.91065 A7 1.90040 0.00001 0.00011 -0.00003 0.00008 1.90048 A8 1.90037 0.00000 0.00011 -0.00008 0.00002 1.90040 A9 1.90026 0.00003 0.00004 0.00022 0.00025 1.90052 A10 1.92074 0.00000 -0.00009 0.00004 -0.00005 1.92069 A11 1.92084 -0.00002 -0.00008 -0.00007 -0.00015 1.92069 A12 1.92084 -0.00002 -0.00007 -0.00007 -0.00014 1.92071 A13 1.90046 0.00000 -0.00001 0.00001 0.00000 1.90047 A14 1.90049 0.00001 -0.00001 0.00006 0.00004 1.90053 A15 1.90051 -0.00001 0.00000 -0.00010 -0.00010 1.90042 A16 1.92070 -0.00001 -0.00001 0.00001 0.00001 1.92070 A17 1.92065 0.00000 0.00003 0.00004 0.00006 1.92071 A18 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A19 1.90059 0.00000 -0.00002 -0.00006 -0.00007 1.90051 A20 1.90051 0.00000 -0.00004 -0.00001 -0.00005 1.90046 A21 1.90051 0.00000 -0.00004 -0.00003 -0.00007 1.90044 A22 1.92066 0.00000 0.00003 0.00001 0.00003 1.92069 A23 1.92059 0.00000 0.00002 0.00006 0.00007 1.92067 A24 1.92061 0.00000 0.00005 0.00003 0.00008 1.92069 A25 1.90025 0.00003 0.00003 0.00019 0.00023 1.90048 A26 1.90047 -0.00001 0.00010 -0.00012 -0.00003 1.90044 A27 1.90040 0.00001 0.00008 0.00002 0.00010 1.90050 A28 1.92078 -0.00001 -0.00005 0.00001 -0.00004 1.92074 A29 1.92081 -0.00002 -0.00006 -0.00010 -0.00015 1.92065 A30 1.92076 -0.00001 -0.00010 -0.00001 -0.00010 1.92066 D1 1.04661 0.00000 0.00013 0.00050 0.00063 1.04724 D2 3.14098 0.00001 0.00014 0.00048 0.00062 -3.14159 D3 -1.04780 0.00000 0.00014 0.00048 0.00062 -1.04719 D4 3.14113 0.00000 0.00017 0.00030 0.00047 -3.14159 D5 -1.04769 0.00000 0.00019 0.00028 0.00046 -1.04723 D6 1.04671 0.00000 0.00018 0.00028 0.00046 1.04717 D7 -1.04771 0.00000 0.00016 0.00038 0.00054 -1.04717 D8 1.04665 0.00000 0.00018 0.00036 0.00054 1.04719 D9 3.14106 0.00000 0.00017 0.00036 0.00053 3.14159 D10 3.13999 0.00000 0.00048 0.00046 0.00094 3.14093 D11 -1.04878 0.00000 0.00046 0.00051 0.00097 -1.04781 D12 1.04562 0.00000 0.00045 0.00047 0.00092 1.04653 D13 1.04552 0.00000 0.00045 0.00059 0.00105 1.04657 D14 3.13994 0.00001 0.00043 0.00065 0.00108 3.14102 D15 -1.04885 0.00000 0.00043 0.00060 0.00103 -1.04782 D16 -1.04897 0.00001 0.00042 0.00072 0.00114 -1.04783 D17 1.04545 0.00001 0.00040 0.00078 0.00118 1.04662 D18 3.13984 0.00001 0.00039 0.00073 0.00112 3.14097 D19 1.04846 0.00000 -0.00058 -0.00065 -0.00122 1.04724 D20 -3.14027 0.00000 -0.00058 -0.00068 -0.00126 -3.14153 D21 -1.04592 0.00000 -0.00056 -0.00067 -0.00123 -1.04715 D22 -3.14024 -0.00001 -0.00055 -0.00080 -0.00134 -3.14158 D23 -1.04578 -0.00001 -0.00055 -0.00082 -0.00137 -1.04716 D24 1.04857 -0.00001 -0.00053 -0.00081 -0.00135 1.04722 D25 -1.04577 -0.00001 -0.00053 -0.00090 -0.00142 -1.04719 D26 1.04869 -0.00001 -0.00053 -0.00093 -0.00146 1.04723 D27 -3.14015 -0.00001 -0.00051 -0.00092 -0.00143 -3.14157 D28 3.14143 0.00000 0.00001 0.00001 0.00002 3.14145 D29 -1.04738 0.00000 0.00003 0.00007 0.00009 -1.04729 D30 1.04706 0.00000 0.00001 0.00000 0.00001 1.04707 D31 1.04708 0.00000 0.00004 -0.00008 -0.00004 1.04704 D32 3.14146 0.00000 0.00005 -0.00003 0.00003 3.14149 D33 -1.04728 0.00000 0.00004 -0.00009 -0.00005 -1.04734 D34 -1.04743 0.00000 -0.00001 0.00010 0.00010 -1.04734 D35 1.04694 0.00000 0.00001 0.00016 0.00017 1.04711 D36 3.14138 0.00000 0.00000 0.00009 0.00009 3.14147 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002517 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-1.139598D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007958 -0.000433 -0.001066 2 6 0 1.299810 0.485246 -0.612456 3 1 0 1.356980 0.133254 -1.642623 4 1 0 1.313669 1.575040 -0.588600 5 1 0 2.134824 0.088153 -0.034987 6 6 0 -0.025139 -1.509300 -0.027360 7 1 0 -0.960853 -1.849564 0.416567 8 1 0 0.041728 -1.845855 -1.062101 9 1 0 0.820559 -1.890823 0.545038 10 6 0 -0.084762 0.480036 1.426862 11 1 0 -0.060071 1.569871 1.434870 12 1 0 -1.020273 0.124249 1.858878 13 1 0 0.761049 0.082967 1.988425 14 6 0 -1.158042 0.542266 -0.791291 15 1 0 -2.085218 0.185917 -0.342103 16 1 0 -1.125017 1.631610 -0.765977 17 1 0 -1.081711 0.189925 -1.820087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509491 0.000000 3 H 2.128953 1.090143 0.000000 4 H 2.128895 1.090143 1.786502 0.000000 5 H 2.128980 1.090139 1.786497 1.786509 0.000000 6 C 1.509459 2.464963 2.686505 3.408893 2.686514 7 H 2.128920 3.408933 3.680242 4.232225 3.679928 8 H 2.128972 2.686817 2.446174 3.680294 3.029258 9 H 2.128879 2.686109 3.028283 3.679742 2.445418 10 C 1.509445 2.464931 3.408902 2.686397 2.686472 11 H 2.128942 2.686491 3.680063 2.445735 3.028783 12 H 2.128896 3.408900 4.232248 3.679977 3.680036 13 H 2.128891 2.686388 3.679970 3.028652 2.445707 14 C 1.509482 2.465009 2.686521 2.686459 3.408985 15 H 2.128948 3.408974 3.680062 3.680062 4.232332 16 H 2.128916 2.686541 3.028843 2.445783 3.680104 17 H 2.128956 2.686490 2.445796 3.028688 3.680087 6 7 8 9 10 6 C 0.000000 7 H 1.090143 0.000000 8 H 1.090151 1.786517 0.000000 9 H 1.090140 1.786515 1.786476 0.000000 10 C 2.464909 2.686125 3.408916 2.686669 0.000000 11 H 3.408904 3.679794 4.232305 3.680178 1.090144 12 H 2.686386 2.445349 3.679848 3.029085 1.090139 13 H 2.686409 3.028260 3.680148 2.445967 1.090144 14 C 2.464951 2.686756 2.686244 3.408894 2.464955 15 H 2.686400 2.446009 3.028266 3.680137 2.686552 16 H 3.408900 3.680208 3.679911 4.232205 2.686409 17 H 2.686555 3.029314 2.445620 3.679940 3.408922 11 12 13 14 15 11 H 0.000000 12 H 1.786503 0.000000 13 H 1.786490 1.786503 0.000000 14 C 2.686504 2.686470 3.408913 0.000000 15 H 3.028891 2.445859 3.680108 1.090143 0.000000 16 H 2.445741 3.028692 3.679983 1.090138 1.786528 17 H 3.680047 3.680065 4.232253 1.090134 1.786472 16 17 16 H 0.000000 17 H 1.786471 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 7 0 0.000009 0.000005 -0.000001 2 6 0 -1.137217 0.865571 0.485875 3 1 0 -0.909336 1.215109 1.493002 4 1 0 -1.247201 1.714973 -0.188536 5 1 0 -2.052708 0.273782 0.493915 6 6 0 0.164057 -1.181302 0.925238 7 1 0 0.986546 -1.799784 0.565511 8 1 0 0.382417 -0.815942 1.928862 9 1 0 -0.761797 -1.756778 0.930314 10 6 0 -0.302229 -0.491537 -1.394800 11 1 0 -0.418771 0.368418 -2.054579 12 1 0 0.524290 -1.115083 -1.736062 13 1 0 -1.224229 -1.072755 -1.372081 14 6 0 1.275391 0.807266 -0.016312 15 1 0 2.089679 0.173604 -0.368190 16 1 0 1.146580 1.657080 -0.686852 17 1 0 1.484462 1.157349 0.994690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173547 4.6172446 4.6171767 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 213.0873518473 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: "H:\Inorganic Computational\MWT_N(CH3)4+_Opt_631G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.674106 0.112692 0.288795 -0.670432 Ang= 95.23 deg. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181274516 A.U. after 6 cycles NFock= 6 Conv=0.37D-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 7 -0.000011307 -0.000006460 -0.000014754 2 6 -0.000052485 0.000000239 0.000009084 3 1 0.000003377 -0.000004098 -0.000015201 4 1 0.000006997 0.000012497 -0.000005204 5 1 0.000011330 -0.000004180 0.000010983 6 6 0.000014154 0.000032041 0.000001252 7 1 -0.000010704 -0.000004099 -0.000000275 8 1 0.000005794 -0.000000028 -0.000007996 9 1 0.000004907 -0.000011567 0.000012071 10 6 0.000006976 -0.000014445 -0.000032139 11 1 -0.000002359 0.000013932 -0.000000958 12 1 -0.000013097 -0.000000697 0.000011583 13 1 0.000006931 -0.000003274 0.000011670 14 6 0.000039080 -0.000013460 0.000022722 15 1 -0.000011799 -0.000002253 0.000007836 16 1 -0.000002372 0.000016137 0.000003695 17 1 0.000004576 -0.000010286 -0.000014369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052485 RMS 0.000014538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036731 RMS 0.000008500 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.24D-06 DEPred=-1.14D-07 R= 2.85D+01 TightC=F SS= 1.41D+00 RLast= 5.43D-03 DXNew= 8.4853D-01 1.6284D-02 Trust test= 2.85D+01 RLast= 5.43D-03 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00348 0.00766 0.00766 0.00825 0.05171 Eigenvalues --- 0.05180 0.05666 0.06153 0.06169 0.06169 Eigenvalues --- 0.06169 0.06169 0.06170 0.06192 0.06276 Eigenvalues --- 0.14443 0.14620 0.14791 0.15657 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16156 0.16604 0.18150 0.31897 Eigenvalues --- 0.35733 0.35796 0.36295 0.37216 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37252 0.37457 0.37539 0.40999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.27744342D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19815 -0.09584 -0.13480 0.03440 -0.00191 Iteration 1 RMS(Cart)= 0.00033020 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85252 -0.00002 -0.00013 -0.00001 -0.00014 2.85238 R2 2.85246 -0.00002 0.00000 -0.00003 -0.00004 2.85243 R3 2.85244 -0.00001 0.00002 -0.00003 -0.00001 2.85243 R4 2.85251 -0.00004 -0.00012 -0.00005 -0.00017 2.85234 R5 2.06007 0.00002 0.00002 0.00002 0.00004 2.06011 R6 2.06007 0.00001 0.00003 0.00000 0.00003 2.06010 R7 2.06006 0.00002 0.00004 0.00002 0.00005 2.06012 R8 2.06007 0.00001 0.00002 0.00001 0.00003 2.06010 R9 2.06009 0.00001 0.00001 0.00001 0.00002 2.06011 R10 2.06007 0.00001 0.00001 0.00002 0.00003 2.06009 R11 2.06007 0.00001 0.00000 0.00002 0.00003 2.06010 R12 2.06006 0.00002 0.00001 0.00003 0.00004 2.06010 R13 2.06007 0.00001 0.00001 0.00002 0.00003 2.06010 R14 2.06007 0.00001 0.00003 0.00001 0.00004 2.06011 R15 2.06006 0.00002 0.00003 0.00002 0.00005 2.06011 R16 2.06005 0.00002 0.00002 0.00002 0.00004 2.06010 A1 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A2 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A3 1.91067 -0.00001 -0.00003 -0.00001 -0.00004 1.91063 A4 1.91061 0.00000 0.00003 -0.00002 0.00001 1.91062 A5 1.91063 0.00000 -0.00001 0.00005 0.00004 1.91067 A6 1.91065 0.00000 0.00001 -0.00003 -0.00002 1.91063 A7 1.90048 0.00000 0.00008 -0.00005 0.00003 1.90051 A8 1.90040 0.00001 0.00006 0.00006 0.00012 1.90052 A9 1.90052 -0.00001 -0.00001 0.00004 0.00003 1.90055 A10 1.92069 -0.00001 -0.00003 -0.00003 -0.00006 1.92063 A11 1.92069 0.00000 -0.00005 -0.00001 -0.00006 1.92063 A12 1.92071 0.00000 -0.00005 -0.00002 -0.00006 1.92064 A13 1.90047 0.00000 0.00001 -0.00003 -0.00002 1.90045 A14 1.90053 -0.00001 0.00002 -0.00007 -0.00005 1.90048 A15 1.90042 0.00001 0.00000 0.00009 0.00009 1.90050 A16 1.92070 0.00000 -0.00002 0.00000 -0.00002 1.92069 A17 1.92071 0.00000 0.00001 -0.00001 -0.00001 1.92071 A18 1.92064 0.00000 -0.00002 0.00002 0.00000 1.92064 A19 1.90051 0.00000 0.00000 -0.00006 -0.00006 1.90046 A20 1.90046 0.00001 -0.00001 0.00007 0.00005 1.90051 A21 1.90044 0.00001 0.00000 0.00004 0.00003 1.90048 A22 1.92069 0.00000 0.00000 -0.00003 -0.00003 1.92066 A23 1.92067 0.00000 0.00000 0.00001 0.00001 1.92068 A24 1.92069 -0.00001 0.00002 -0.00003 -0.00001 1.92069 A25 1.90048 0.00000 -0.00002 0.00009 0.00007 1.90055 A26 1.90044 0.00000 0.00005 -0.00006 0.00000 1.90044 A27 1.90050 -0.00001 0.00008 -0.00009 -0.00001 1.90049 A28 1.92074 0.00000 -0.00002 -0.00003 -0.00005 1.92069 A29 1.92065 0.00000 -0.00004 0.00003 -0.00001 1.92064 A30 1.92066 0.00000 -0.00004 0.00005 0.00001 1.92067 D1 1.04724 0.00000 0.00011 -0.00011 0.00000 1.04724 D2 -3.14159 0.00000 0.00016 -0.00014 0.00003 -3.14156 D3 -1.04719 0.00000 0.00014 -0.00010 0.00004 -1.04715 D4 -3.14159 0.00000 0.00015 -0.00013 0.00002 -3.14157 D5 -1.04723 0.00000 0.00020 -0.00016 0.00004 -1.04719 D6 1.04717 0.00000 0.00017 -0.00012 0.00005 1.04722 D7 -1.04717 0.00000 0.00015 -0.00017 -0.00002 -1.04719 D8 1.04719 0.00000 0.00020 -0.00019 0.00000 1.04719 D9 3.14159 0.00000 0.00017 -0.00015 0.00001 -3.14158 D10 3.14093 0.00001 0.00035 0.00052 0.00087 -3.14139 D11 -1.04781 0.00000 0.00035 0.00046 0.00080 -1.04700 D12 1.04653 0.00001 0.00034 0.00049 0.00083 1.04737 D13 1.04657 0.00000 0.00033 0.00052 0.00085 1.04742 D14 3.14102 0.00000 0.00033 0.00046 0.00078 -3.14138 D15 -1.04782 0.00000 0.00032 0.00049 0.00081 -1.04701 D16 -1.04783 0.00000 0.00031 0.00054 0.00084 -1.04698 D17 1.04662 0.00000 0.00031 0.00048 0.00078 1.04740 D18 3.14097 0.00000 0.00029 0.00051 0.00081 -3.14141 D19 1.04724 0.00000 -0.00043 0.00001 -0.00043 1.04681 D20 -3.14153 0.00000 -0.00044 -0.00002 -0.00047 3.14119 D21 -1.04715 0.00000 -0.00043 0.00000 -0.00043 -1.04757 D22 -3.14158 0.00000 -0.00042 -0.00001 -0.00042 3.14118 D23 -1.04716 0.00000 -0.00043 -0.00004 -0.00046 -1.04762 D24 1.04722 0.00000 -0.00041 -0.00001 -0.00043 1.04680 D25 -1.04719 0.00000 -0.00040 0.00002 -0.00038 -1.04757 D26 1.04723 0.00000 -0.00041 -0.00001 -0.00042 1.04681 D27 -3.14157 0.00000 -0.00040 0.00002 -0.00038 3.14123 D28 3.14145 0.00000 0.00001 0.00008 0.00009 3.14154 D29 -1.04729 0.00000 0.00000 0.00006 0.00006 -1.04722 D30 1.04707 0.00000 0.00003 0.00004 0.00007 1.04714 D31 1.04704 0.00000 0.00004 0.00006 0.00010 1.04714 D32 3.14149 0.00000 0.00003 0.00004 0.00007 3.14156 D33 -1.04734 0.00000 0.00006 0.00002 0.00008 -1.04726 D34 -1.04734 0.00000 0.00000 0.00008 0.00008 -1.04726 D35 1.04711 0.00000 -0.00001 0.00006 0.00005 1.04716 D36 3.14147 0.00000 0.00002 0.00004 0.00006 3.14153 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.670871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5095 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0901 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0901 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0901 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4699 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4731 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4701 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4709 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8893 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8846 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8916 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0473 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0472 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0483 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8888 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8924 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8858 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0481 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0487 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0446 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8914 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8881 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8874 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0476 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0461 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0476 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8895 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8873 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8906 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0501 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0453 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0456 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -179.9998 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -59.9994 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.9997 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.0019 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 59.9985 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -59.9984 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9994 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -180.0002 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -180.0381 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.035 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.962 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 59.9641 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -180.0328 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.0358 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.036 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9671 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -180.0359 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0022 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0038 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -59.997 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0008 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.9977 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0015 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9997 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0018 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.001 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 179.992 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -60.0051 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 59.993 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 59.991 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 179.9939 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.008 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.008 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 59.9949 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 179.993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007958 -0.000433 -0.001066 2 6 0 1.299810 0.485246 -0.612456 3 1 0 1.356980 0.133254 -1.642623 4 1 0 1.313669 1.575040 -0.588600 5 1 0 2.134824 0.088153 -0.034987 6 6 0 -0.025139 -1.509300 -0.027360 7 1 0 -0.960853 -1.849564 0.416567 8 1 0 0.041728 -1.845855 -1.062101 9 1 0 0.820559 -1.890823 0.545038 10 6 0 -0.084762 0.480036 1.426862 11 1 0 -0.060071 1.569871 1.434870 12 1 0 -1.020273 0.124249 1.858878 13 1 0 0.761049 0.082967 1.988425 14 6 0 -1.158042 0.542266 -0.791291 15 1 0 -2.085218 0.185917 -0.342103 16 1 0 -1.125017 1.631610 -0.765977 17 1 0 -1.081711 0.189925 -1.820087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509491 0.000000 3 H 2.128953 1.090143 0.000000 4 H 2.128895 1.090143 1.786502 0.000000 5 H 2.128980 1.090139 1.786497 1.786509 0.000000 6 C 1.509459 2.464963 2.686505 3.408893 2.686514 7 H 2.128920 3.408933 3.680242 4.232225 3.679928 8 H 2.128972 2.686817 2.446174 3.680294 3.029258 9 H 2.128879 2.686109 3.028283 3.679742 2.445418 10 C 1.509445 2.464931 3.408902 2.686397 2.686472 11 H 2.128942 2.686491 3.680063 2.445735 3.028783 12 H 2.128896 3.408900 4.232248 3.679977 3.680036 13 H 2.128891 2.686388 3.679970 3.028652 2.445707 14 C 1.509482 2.465009 2.686521 2.686459 3.408985 15 H 2.128948 3.408974 3.680062 3.680062 4.232332 16 H 2.128916 2.686541 3.028843 2.445783 3.680104 17 H 2.128956 2.686490 2.445796 3.028688 3.680087 6 7 8 9 10 6 C 0.000000 7 H 1.090143 0.000000 8 H 1.090151 1.786517 0.000000 9 H 1.090140 1.786515 1.786476 0.000000 10 C 2.464909 2.686125 3.408916 2.686669 0.000000 11 H 3.408904 3.679794 4.232305 3.680178 1.090144 12 H 2.686386 2.445349 3.679848 3.029085 1.090139 13 H 2.686409 3.028260 3.680148 2.445967 1.090144 14 C 2.464951 2.686756 2.686244 3.408894 2.464955 15 H 2.686400 2.446009 3.028266 3.680137 2.686552 16 H 3.408900 3.680208 3.679911 4.232205 2.686409 17 H 2.686555 3.029314 2.445620 3.679940 3.408922 11 12 13 14 15 11 H 0.000000 12 H 1.786503 0.000000 13 H 1.786490 1.786503 0.000000 14 C 2.686504 2.686470 3.408913 0.000000 15 H 3.028891 2.445859 3.680108 1.090143 0.000000 16 H 2.445741 3.028692 3.679983 1.090138 1.786528 17 H 3.680047 3.680065 4.232253 1.090134 1.786472 16 17 16 H 0.000000 17 H 1.786471 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 7 0 0.000009 0.000005 -0.000001 2 6 0 -1.137217 0.865571 0.485875 3 1 0 -0.909336 1.215109 1.493002 4 1 0 -1.247201 1.714973 -0.188536 5 1 0 -2.052708 0.273782 0.493915 6 6 0 0.164057 -1.181302 0.925238 7 1 0 0.986546 -1.799784 0.565511 8 1 0 0.382417 -0.815942 1.928862 9 1 0 -0.761797 -1.756778 0.930314 10 6 0 -0.302229 -0.491537 -1.394800 11 1 0 -0.418771 0.368418 -2.054579 12 1 0 0.524290 -1.115083 -1.736062 13 1 0 -1.224229 -1.072755 -1.372081 14 6 0 1.275391 0.807266 -0.016312 15 1 0 2.089679 0.173604 -0.368190 16 1 0 1.146580 1.657080 -0.686852 17 1 0 1.484462 1.157349 0.994690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173547 4.6172446 4.6171767 ********************************************************************** 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 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19642 -0.92555 -0.92555 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69895 -0.69895 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13302 -0.06864 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01160 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29164 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37130 0.44843 0.44843 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54826 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73120 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77918 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03591 1.27492 1.27493 1.27496 1.30283 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58818 1.61875 1.61876 Alpha virt. eigenvalues -- 1.61878 1.63902 1.63905 1.69273 1.69275 Alpha virt. eigenvalues -- 1.69276 1.82226 1.82227 1.82228 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86859 1.86860 1.90597 1.91322 Alpha virt. eigenvalues -- 1.91322 1.91323 1.92364 1.92364 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21822 2.21823 2.21824 Alpha virt. eigenvalues -- 2.40722 2.40725 2.44141 2.44142 2.44143 Alpha virt. eigenvalues -- 2.47238 2.47841 2.47843 2.47844 2.66412 Alpha virt. eigenvalues -- 2.66413 2.66414 2.71266 2.71269 2.75275 Alpha virt. eigenvalues -- 2.75277 2.75278 2.95990 3.03767 3.03767 Alpha virt. eigenvalues -- 3.03768 3.20528 3.20528 3.20529 3.23330 Alpha virt. eigenvalues -- 3.23330 3.23332 3.32453 3.32454 3.96317 Alpha virt. eigenvalues -- 4.31127 4.33174 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780409 0.240678 -0.028838 -0.028841 -0.028834 0.240677 2 C 0.240678 4.928677 0.390123 0.390124 0.390125 -0.045915 3 H -0.028838 0.390123 0.499888 -0.023036 -0.023037 -0.002985 4 H -0.028841 0.390124 -0.023036 0.499895 -0.023035 0.003862 5 H -0.028834 0.390125 -0.023037 -0.023035 0.499881 -0.002992 6 C 0.240677 -0.045915 -0.002985 0.003862 -0.002992 4.928666 7 H -0.028841 0.003862 0.000010 -0.000192 0.000010 0.390125 8 H -0.028835 -0.002988 0.003153 0.000010 -0.000388 0.390124 9 H -0.028842 -0.002990 -0.000390 0.000011 0.003157 0.390125 10 C 0.240679 -0.045921 0.003862 -0.002990 -0.002989 -0.045920 11 H -0.028837 -0.002989 0.000010 0.003156 -0.000389 0.003862 12 H -0.028841 0.003862 -0.000192 0.000010 0.000010 -0.002993 13 H -0.028842 -0.002990 0.000010 -0.000389 0.003156 -0.002987 14 C 0.240675 -0.045911 -0.002989 -0.002988 0.003861 -0.045915 15 H -0.028838 0.003861 0.000010 0.000010 -0.000192 -0.002986 16 H -0.028841 -0.002989 -0.000389 0.003156 0.000010 0.003862 17 H -0.028834 -0.002989 0.003155 -0.000389 0.000010 -0.002991 7 8 9 10 11 12 1 N -0.028841 -0.028835 -0.028842 0.240679 -0.028837 -0.028841 2 C 0.003862 -0.002988 -0.002990 -0.045921 -0.002989 0.003862 3 H 0.000010 0.003153 -0.000390 0.003862 0.000010 -0.000192 4 H -0.000192 0.000010 0.000011 -0.002990 0.003156 0.000010 5 H 0.000010 -0.000388 0.003157 -0.002989 -0.000389 0.000010 6 C 0.390125 0.390124 0.390125 -0.045920 0.003862 -0.002993 7 H 0.499897 -0.023037 -0.023036 -0.002990 0.000011 0.003158 8 H -0.023037 0.499889 -0.023038 0.003862 -0.000192 0.000010 9 H -0.023036 -0.023038 0.499904 -0.002989 0.000010 -0.000388 10 C -0.002990 0.003862 -0.002989 4.928672 0.390125 0.390126 11 H 0.000011 -0.000192 0.000010 0.390125 0.499891 -0.023036 12 H 0.003158 0.000010 -0.000388 0.390126 -0.023036 0.499896 13 H -0.000390 0.000010 0.003154 0.390126 -0.023038 -0.023036 14 C -0.002989 -0.002989 0.003862 -0.045917 -0.002990 -0.002988 15 H 0.003154 -0.000390 0.000010 -0.002989 -0.000389 0.003155 16 H 0.000010 0.000011 -0.000192 -0.002989 0.003156 -0.000389 17 H -0.000388 0.003156 0.000010 0.003862 0.000010 0.000010 13 14 15 16 17 1 N -0.028842 0.240675 -0.028838 -0.028841 -0.028834 2 C -0.002990 -0.045911 0.003861 -0.002989 -0.002989 3 H 0.000010 -0.002989 0.000010 -0.000389 0.003155 4 H -0.000389 -0.002988 0.000010 0.003156 -0.000389 5 H 0.003156 0.003861 -0.000192 0.000010 0.000010 6 C -0.002987 -0.045915 -0.002986 0.003862 -0.002991 7 H -0.000390 -0.002989 0.003154 0.000010 -0.000388 8 H 0.000010 -0.002989 -0.000390 0.000011 0.003156 9 H 0.003154 0.003862 0.000010 -0.000192 0.000010 10 C 0.390126 -0.045917 -0.002989 -0.002989 0.003862 11 H -0.023038 -0.002990 -0.000389 0.003156 0.000010 12 H -0.023036 -0.002988 0.003155 -0.000389 0.000010 13 H 0.499900 0.003862 0.000010 0.000010 -0.000192 14 C 0.003862 4.928653 0.390127 0.390125 0.390124 15 H 0.000010 0.390127 0.499887 -0.023034 -0.023038 16 H 0.000010 0.390125 -0.023034 0.499899 -0.023039 17 H -0.000192 0.390124 -0.023038 -0.023039 0.499894 Mulliken charges: 1 1 N -0.397055 2 C -0.195631 3 H 0.181634 4 H 0.181626 5 H 0.181635 6 C -0.195618 7 H 0.181626 8 H 0.181632 9 H 0.181620 10 C -0.195618 11 H 0.181629 12 H 0.181624 13 H 0.181624 14 C -0.195611 15 H 0.181631 16 H 0.181624 17 H 0.181628 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397055 2 C 0.349264 6 C 0.349259 10 C 0.349260 14 C 0.349272 Electronic spatial extent (au): = 447.1317 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8370 YY= -25.8378 ZZ= -25.8376 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= -0.0003 ZZ= -0.0002 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2150 YYY= -0.2202 ZZZ= -0.6729 XYY= 0.0515 XXY= 0.8778 XXZ= 0.1872 XZZ= -0.2663 YZZ= -0.6565 YYZ= 0.4870 XYZ= -0.3276 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.7200 YYYY= -178.2578 ZZZZ= -171.6898 XXXY= 1.7032 XXXZ= -2.9287 YYYX= -1.2516 YYYZ= -4.3665 ZZZX= 3.4024 ZZZY= 2.0618 XXYY= -54.8941 XXZZ= -61.4533 YYZZ= -55.9138 XXYZ= 2.3049 YYXZ= -0.4736 ZZXY= -0.4520 N-N= 2.130873518473D+02 E-N=-9.116355789612D+02 KE= 2.120121865429D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MWT1 2|06-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||N(CH3)4+ Optimization 631G B3LYP||1,1|N,0.0079584071,-0.0 004326106,-0.0010658835|C,1.2998101205,0.4852461541,-0.6124564973|H,1. 3569804019,0.1332535541,-1.6426232245|H,1.3136694716,1.5750400517,-0.5 886004135|H,2.1348240867,0.0881534403,-0.034986669|C,-0.02513945,-1.50 92996919,-0.0273604786|H,-0.96085309,-1.8495638299,0.416567482|H,0.041 7279406,-1.8458549268,-1.0621011186|H,0.8205587162,-1.8908231367,0.545 0383978|C,-0.0847618172,0.4800362696,1.4268616087|H,-0.0600710916,1.56 98708694,1.4348697572|H,-1.0202727408,0.1242494909,1.8588783845|H,0.76 10488079,0.0829666799,1.9884251745|C,-1.1580415377,0.5422663611,-0.791 291493|H,-2.0852176685,0.1859169389,-0.3421026184|H,-1.1250170138,1.63 160955,-0.7659773542|H,-1.0817105429,0.189924746,-1.8200873241||Versio n=EM64W-G09RevD.01|State=1-A|HF=-214.1812745|RMSD=3.715e-009|RMSF=1.45 4e-005|Dipole=0.0000241,0.0000071,-0.0000481|Quadrupole=0.0003507,-0.0 001879,-0.0001628,0.0000724,0.0000961,0.0000773|PG=C01 [X(C4H12N1)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 3 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 14:12:17 2015.