Entering Link 1 = C:\G09W\l1.exe PID= 2848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\nh4plus612g_optthurs_lucyb .chk ------------------------------------------------ # opt ub3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- nh4plus opt ----------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.05285 -0.22394 0.78306 C -1.54876 -0.22394 0.78306 H -1.90022 -0.73433 1.66671 H -1.90022 0.79652 0.78325 H -1.90022 -0.73401 -0.10078 C 0.44579 0.48139 -0.43825 H 0.08186 1.49744 -0.43054 H 1.52505 0.47703 -0.43061 H 0.08194 -0.03316 -1.31445 C 0.44579 -1.6343 0.78289 H 0.08193 -2.13583 1.6666 H 0.08186 -2.13564 -0.10089 H 1.52504 -1.62551 0.78285 C 0.44579 0.48109 2.00456 H 0.08185 -0.03362 2.88062 H 1.52504 0.47665 1.99697 H 0.08193 1.49717 1.99705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4959 estimate D2E/DX2 ! ! R2 R(1,6) 1.4959 estimate D2E/DX2 ! ! R3 R(1,10) 1.4959 estimate D2E/DX2 ! ! R4 R(1,14) 1.4959 estimate D2E/DX2 ! ! R5 R(2,3) 1.0793 estimate D2E/DX2 ! ! R6 R(2,4) 1.0793 estimate D2E/DX2 ! ! R7 R(2,5) 1.0793 estimate D2E/DX2 ! ! R8 R(6,7) 1.0793 estimate D2E/DX2 ! ! R9 R(6,8) 1.0793 estimate D2E/DX2 ! ! R10 R(6,9) 1.0793 estimate D2E/DX2 ! ! R11 R(10,11) 1.0793 estimate D2E/DX2 ! ! R12 R(10,12) 1.0793 estimate D2E/DX2 ! ! R13 R(10,13) 1.0793 estimate D2E/DX2 ! ! R14 R(14,15) 1.0793 estimate D2E/DX2 ! ! R15 R(14,16) 1.0793 estimate D2E/DX2 ! ! R16 R(14,17) 1.0793 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.0045 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.0045 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.0045 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.9339 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.9339 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.9338 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.0045 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.0045 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.0046 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.9338 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9339 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.9339 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.0046 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.0045 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.0046 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.9338 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.9338 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.9338 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.0045 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.0046 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.0046 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.9338 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.9339 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.9338 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9966 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0034 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9966 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9965 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.9966 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0035 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0035 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.9966 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.9966 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9973 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9972 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0027 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9973 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0028 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9973 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0027 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9972 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9973 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -60.0026 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 59.9974 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 179.9973 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9973 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0026 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9973 estimate D2E/DX2 ! ! D25 D(14,1,10,11) 59.9973 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 179.9974 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -60.0027 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9974 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9973 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0027 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 179.9974 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -60.0027 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 59.9973 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0026 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 59.9973 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 179.9973 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 -0.052849 -0.223940 0.783064 2 6 0 -1.548759 -0.223939 0.783061 3 1 0 -1.900224 -0.734330 1.666711 4 1 0 -1.900221 0.796521 0.783246 5 1 0 -1.900220 -0.734008 -0.100778 6 6 0 0.445791 0.481388 -0.438254 7 1 0 0.081856 1.497439 -0.430540 8 1 0 1.525045 0.477034 -0.430614 9 1 0 0.081938 -0.033157 -1.314449 10 6 0 0.445787 -1.634297 0.782893 11 1 0 0.081929 -2.135832 1.666598 12 1 0 0.081855 -2.135641 -0.100891 13 1 0 1.525041 -1.625507 0.782849 14 6 0 0.445785 0.481089 2.004557 15 1 0 0.081849 -0.033618 2.880624 16 1 0 1.525039 0.476653 1.996970 17 1 0 0.081930 1.497168 1.997045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.495910 0.000000 3 H 2.110480 1.079289 0.000000 4 H 2.110480 1.079289 1.767488 0.000000 5 H 2.110480 1.079290 1.767489 1.767489 0.000000 6 C 1.495910 2.442811 3.378259 2.663671 2.663615 7 H 2.110480 2.663621 3.647999 2.427590 3.002786 8 H 2.110481 3.378260 4.195074 3.648010 3.647993 9 H 2.110480 2.663666 3.648003 3.002939 2.427579 10 C 1.495909 2.442811 2.663615 3.378258 2.663671 11 H 2.110481 2.663666 2.427579 3.648003 3.002939 12 H 2.110479 2.663621 3.002786 3.647999 2.427591 13 H 2.110480 3.378260 3.647992 4.195073 3.648010 14 C 1.495910 2.442810 2.663671 2.663614 3.378259 15 H 2.110480 2.663621 2.427590 3.002786 3.648000 16 H 2.110481 3.378260 3.648010 3.647992 4.195074 17 H 2.110481 2.663665 3.002938 2.427578 3.648003 6 7 8 9 10 6 C 0.000000 7 H 1.079290 0.000000 8 H 1.079290 1.767490 0.000000 9 H 1.079288 1.767490 1.767489 0.000000 10 C 2.442810 3.378259 2.663666 2.663621 0.000000 11 H 3.378260 4.195074 3.648006 3.647997 1.079289 12 H 2.663664 3.648005 3.002929 2.427584 1.079290 13 H 2.663622 3.647998 2.427585 3.002796 1.079290 14 C 2.442811 2.663665 2.663621 3.378259 2.442810 15 H 3.378259 3.648005 3.647996 4.195073 2.663663 16 H 2.663666 3.002930 2.427584 3.648005 2.663621 17 H 2.663623 2.427585 3.002796 3.647998 3.378258 11 12 13 14 15 11 H 0.000000 12 H 1.767489 0.000000 13 H 1.767489 1.767489 0.000000 14 C 2.663622 3.378259 2.663665 0.000000 15 H 2.427584 3.648004 3.002928 1.079290 0.000000 16 H 3.002797 3.647997 2.427584 1.079290 1.767489 17 H 3.647997 4.195073 3.648005 1.079288 1.767489 16 17 16 H 0.000000 17 H 1.767488 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7003385 4.7003379 4.7003368 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.0326457219 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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(UB3LYP) = -214.179935819 A.U. after 12 cycles Convg = 0.2288D-08 -V/T = 2.0090 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64898 -10.41128 -10.41127 -10.41127 -10.41125 Alpha occ. eigenvalues -- -1.20615 -0.93181 -0.93180 -0.93180 -0.81117 Alpha occ. eigenvalues -- -0.70474 -0.70474 -0.70474 -0.62643 -0.62643 Alpha occ. eigenvalues -- -0.58281 -0.58280 -0.58280 -0.58245 -0.58245 Alpha occ. eigenvalues -- -0.58245 Alpha virt. eigenvalues -- -0.13102 -0.06380 -0.06380 -0.06380 -0.06292 Alpha virt. eigenvalues -- -0.02292 -0.02292 -0.02291 -0.00868 -0.00867 Alpha virt. eigenvalues -- -0.00079 -0.00079 -0.00079 0.04282 0.04282 Alpha virt. eigenvalues -- 0.04282 0.29239 0.29240 0.29240 0.29424 Alpha virt. eigenvalues -- 0.29424 0.37837 0.44853 0.44853 0.44853 Alpha virt. eigenvalues -- 0.55275 0.55276 0.55276 0.62450 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68082 0.68082 0.68082 0.69397 Alpha virt. eigenvalues -- 0.73272 0.73273 0.73273 0.73396 0.74125 Alpha virt. eigenvalues -- 0.74125 0.78712 0.78712 0.78712 1.03368 Alpha virt. eigenvalues -- 1.03368 1.28663 1.28664 1.28665 1.30546 Alpha virt. eigenvalues -- 1.30547 1.30547 1.59895 1.63067 1.63067 Alpha virt. eigenvalues -- 1.63067 1.64252 1.64252 1.70386 1.70388 Alpha virt. eigenvalues -- 1.70388 1.82707 1.82707 1.82707 1.83989 Alpha virt. eigenvalues -- 1.88725 1.88725 1.88725 1.90986 1.92793 Alpha virt. eigenvalues -- 1.92793 1.92793 1.93954 1.93954 2.10662 Alpha virt. eigenvalues -- 2.10662 2.10662 2.22882 2.22882 2.22882 Alpha virt. eigenvalues -- 2.42648 2.42648 2.45019 2.45019 2.45019 Alpha virt. eigenvalues -- 2.49138 2.49459 2.49460 2.49460 2.68575 Alpha virt. eigenvalues -- 2.68575 2.68575 2.74073 2.74073 2.78384 Alpha virt. eigenvalues -- 2.78384 2.78384 2.99226 3.06495 3.06495 Alpha virt. eigenvalues -- 3.06495 3.22396 3.22396 3.22396 3.25522 Alpha virt. eigenvalues -- 3.25522 3.25522 3.35155 3.35155 3.98435 Alpha virt. eigenvalues -- 4.32276 4.33781 4.33782 4.33783 Beta occ. eigenvalues -- -14.64898 -10.41128 -10.41127 -10.41127 -10.41125 Beta occ. eigenvalues -- -1.20615 -0.93181 -0.93180 -0.93180 -0.81117 Beta occ. eigenvalues -- -0.70474 -0.70474 -0.70474 -0.62643 -0.62643 Beta occ. eigenvalues -- -0.58281 -0.58280 -0.58280 -0.58245 -0.58245 Beta occ. eigenvalues -- -0.58245 Beta virt. eigenvalues -- -0.13102 -0.06380 -0.06380 -0.06380 -0.06292 Beta virt. eigenvalues -- -0.02292 -0.02292 -0.02291 -0.00868 -0.00867 Beta virt. eigenvalues -- -0.00079 -0.00079 -0.00079 0.04282 0.04282 Beta virt. eigenvalues -- 0.04282 0.29239 0.29240 0.29240 0.29424 Beta virt. eigenvalues -- 0.29424 0.37837 0.44853 0.44853 0.44853 Beta virt. eigenvalues -- 0.55275 0.55276 0.55276 0.62450 0.62451 Beta virt. eigenvalues -- 0.62451 0.68082 0.68082 0.68082 0.69397 Beta virt. eigenvalues -- 0.73272 0.73273 0.73273 0.73396 0.74125 Beta virt. eigenvalues -- 0.74125 0.78712 0.78712 0.78712 1.03368 Beta virt. eigenvalues -- 1.03368 1.28663 1.28664 1.28665 1.30546 Beta virt. eigenvalues -- 1.30547 1.30547 1.59895 1.63067 1.63067 Beta virt. eigenvalues -- 1.63067 1.64252 1.64252 1.70386 1.70388 Beta virt. eigenvalues -- 1.70388 1.82707 1.82707 1.82707 1.83989 Beta virt. eigenvalues -- 1.88725 1.88725 1.88725 1.90986 1.92793 Beta virt. eigenvalues -- 1.92793 1.92793 1.93954 1.93954 2.10662 Beta virt. eigenvalues -- 2.10662 2.10662 2.22882 2.22882 2.22882 Beta virt. eigenvalues -- 2.42648 2.42648 2.45019 2.45019 2.45019 Beta virt. eigenvalues -- 2.49138 2.49459 2.49460 2.49460 2.68575 Beta virt. eigenvalues -- 2.68575 2.68575 2.74073 2.74073 2.78384 Beta virt. eigenvalues -- 2.78384 2.78384 2.99226 3.06495 3.06495 Beta virt. eigenvalues -- 3.06495 3.22396 3.22396 3.22396 3.25522 Beta virt. eigenvalues -- 3.25522 3.25522 3.35155 3.35155 3.98435 Beta virt. eigenvalues -- 4.32276 4.33781 4.33782 4.33783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.763816 0.245137 -0.029324 -0.029320 -0.029324 0.245168 2 C 0.245137 4.924366 0.392245 0.392238 0.392245 -0.047705 3 H -0.029324 0.392245 0.498812 -0.023246 -0.023246 0.004137 4 H -0.029320 0.392238 -0.023246 0.498831 -0.023246 -0.003202 5 H -0.029324 0.392245 -0.023246 -0.023246 0.498813 -0.003201 6 C 0.245168 -0.047705 0.004137 -0.003202 -0.003201 4.924356 7 H -0.029316 -0.003203 0.000016 0.003265 -0.000432 0.392241 8 H -0.029322 0.004138 -0.000213 0.000016 0.000016 0.392243 9 H -0.029321 -0.003203 0.000016 -0.000431 0.003264 0.392243 10 C 0.245183 -0.047685 -0.003202 0.004137 -0.003202 -0.047692 11 H -0.029324 -0.003203 0.003263 0.000016 -0.000432 0.004137 12 H -0.029324 -0.003202 -0.000432 0.000016 0.003263 -0.003204 13 H -0.029321 0.004137 0.000016 -0.000213 0.000016 -0.003201 14 C 0.245168 -0.047705 -0.003201 -0.003202 0.004137 -0.047712 15 H -0.029321 -0.003202 0.003264 -0.000432 0.000016 0.004137 16 H -0.029322 0.004138 0.000016 0.000016 -0.000213 -0.003203 17 H -0.029316 -0.003204 -0.000431 0.003265 0.000016 -0.003201 7 8 9 10 11 12 1 N -0.029316 -0.029322 -0.029321 0.245183 -0.029324 -0.029324 2 C -0.003203 0.004138 -0.003203 -0.047685 -0.003203 -0.003202 3 H 0.000016 -0.000213 0.000016 -0.003202 0.003263 -0.000432 4 H 0.003265 0.000016 -0.000431 0.004137 0.000016 0.000016 5 H -0.000432 0.000016 0.003264 -0.003202 -0.000432 0.003263 6 C 0.392241 0.392243 0.392243 -0.047692 0.004137 -0.003204 7 H 0.498820 -0.023244 -0.023246 0.004137 -0.000213 0.000016 8 H -0.023244 0.498815 -0.023248 -0.003203 0.000016 -0.000432 9 H -0.023246 -0.023248 0.498826 -0.003201 0.000016 0.003264 10 C 0.004137 -0.003203 -0.003201 4.924446 0.392240 0.392240 11 H -0.000213 0.000016 0.000016 0.392240 0.498783 -0.023240 12 H 0.000016 -0.000432 0.003264 0.392240 -0.023240 0.498784 13 H 0.000016 0.003264 -0.000432 0.392243 -0.023244 -0.023244 14 C -0.003202 -0.003202 0.004137 -0.047692 -0.003203 0.004137 15 H 0.000016 0.000016 -0.000213 -0.003201 0.003264 0.000016 16 H -0.000431 0.003265 0.000016 -0.003203 -0.000432 0.000016 17 H 0.003265 -0.000432 0.000016 0.004137 0.000016 -0.000213 13 14 15 16 17 1 N -0.029321 0.245168 -0.029321 -0.029322 -0.029316 2 C 0.004137 -0.047705 -0.003202 0.004138 -0.003204 3 H 0.000016 -0.003201 0.003264 0.000016 -0.000431 4 H -0.000213 -0.003202 -0.000432 0.000016 0.003265 5 H 0.000016 0.004137 0.000016 -0.000213 0.000016 6 C -0.003201 -0.047712 0.004137 -0.003203 -0.003201 7 H 0.000016 -0.003202 0.000016 -0.000431 0.003265 8 H 0.003264 -0.003202 0.000016 0.003265 -0.000432 9 H -0.000432 0.004137 -0.000213 0.000016 0.000016 10 C 0.392243 -0.047692 -0.003201 -0.003203 0.004137 11 H -0.023244 -0.003203 0.003264 -0.000432 0.000016 12 H -0.023244 0.004137 0.000016 0.000016 -0.000213 13 H 0.498800 -0.003202 -0.000432 0.003264 0.000016 14 C -0.003202 4.924356 0.392243 0.392243 0.392241 15 H -0.000432 0.392243 0.498827 -0.023248 -0.023246 16 H 0.003264 0.392243 -0.023248 0.498815 -0.023244 17 H 0.000016 0.392241 -0.023246 -0.023244 0.498819 Mulliken atomic charges: 1 1 N -0.392615 2 C -0.196332 3 H 0.181509 4 H 0.181493 5 H 0.181509 6 C -0.196341 7 H 0.181497 8 H 0.181508 9 H 0.181497 10 C -0.196481 11 H 0.181539 12 H 0.181538 13 H 0.181518 14 C -0.196341 15 H 0.181497 16 H 0.181508 17 H 0.181497 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.392615 2 C 0.348179 6 C 0.348161 10 C 0.348114 14 C 0.348161 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 N 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 540.2826 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2538 Y= -1.0756 Z= 3.7612 Tot= 3.9202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8624 YY= -25.6348 ZZ= -22.9306 XY= 0.0569 XZ= -0.1987 YZ= -0.8423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0532 YY= -0.8255 ZZ= 1.8787 XY= 0.0569 XZ= -0.1987 YZ= -0.8423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9161 YYY= 16.4907 ZZZ= -58.4808 XYY= 1.9480 XXY= 5.7916 XXZ= -20.2519 XZZ= 1.8047 YZZ= 5.9737 YYZ= -20.0739 XYZ= 0.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.7273 YYYY= -175.6438 ZZZZ= -262.0175 XXXY= -0.6527 XXXZ= 2.2835 YYYX= -5.6237 YYYZ= 12.9135 ZZZX= 4.4849 ZZZY= 15.0662 XXYY= -60.7181 XXZZ= -75.2797 YYZZ= -73.6000 XXYZ= 4.5352 YYXZ= 1.5237 ZZXY= 3.9054 N-N= 2.150326457219D+02 E-N=-1.373439803290D+03 KE= 3.184175822245D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 C(13) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 H(1) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001302 0.000032247 0.000000057 2 6 -0.000269816 0.000026248 -0.000001010 3 1 -0.002577348 -0.003616819 0.006229942 4 1 -0.002549248 0.007210874 0.000001206 5 1 -0.002577015 -0.003614628 -0.006230248 6 6 0.000057125 0.000047072 -0.000145877 7 1 -0.002535076 0.007246731 -0.000042465 8 1 0.007649888 0.000056710 -0.000085423 9 1 -0.002520551 -0.003555720 -0.006282980 10 6 0.000074449 -0.000160775 -0.000000641 11 1 -0.002524650 -0.003706366 0.006212675 12 1 -0.002524629 -0.003704811 -0.006212851 13 1 0.007644174 -0.000053453 -0.000000213 14 6 0.000057417 0.000045226 0.000147027 15 1 -0.002520651 -0.003556630 0.006281426 16 1 0.007649917 0.000056096 0.000085605 17 1 -0.002535287 0.007247998 0.000043771 ------------------------------------------------------------------- Cartesian Forces: Max 0.007649917 RMS 0.003713934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008079081 RMS 0.003423772 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 --- 0.00423 0.00423 0.00423 0.00423 0.04892 Eigenvalues --- 0.04892 0.04892 0.05927 0.05927 0.05927 Eigenvalues --- 0.05927 0.05927 0.05927 0.05927 0.05927 Eigenvalues --- 0.14467 0.14467 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 0.32810 Eigenvalues --- 0.32810 0.32810 0.32810 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 RFO step: Lambda=-2.71585612D-03 EMin= 4.23073253D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01549154 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82686 0.00797 0.00000 0.02410 0.02410 2.85096 R2 2.82686 0.00803 0.00000 0.02426 0.02426 2.85112 R3 2.82686 0.00808 0.00000 0.02442 0.02442 2.85128 R4 2.82686 0.00803 0.00000 0.02426 0.02426 2.85112 R5 2.03956 0.00765 0.00000 0.02104 0.02104 2.06060 R6 2.03956 0.00765 0.00000 0.02105 0.02105 2.06061 R7 2.03956 0.00765 0.00000 0.02104 0.02104 2.06060 R8 2.03956 0.00768 0.00000 0.02111 0.02111 2.06068 R9 2.03956 0.00765 0.00000 0.02104 0.02104 2.06061 R10 2.03956 0.00765 0.00000 0.02103 0.02103 2.06059 R11 2.03956 0.00766 0.00000 0.02108 0.02108 2.06064 R12 2.03956 0.00766 0.00000 0.02107 0.02107 2.06064 R13 2.03956 0.00764 0.00000 0.02102 0.02102 2.06058 R14 2.03956 0.00764 0.00000 0.02103 0.02103 2.06059 R15 2.03956 0.00765 0.00000 0.02104 0.02104 2.06061 R16 2.03956 0.00768 0.00000 0.02112 0.02112 2.06068 A1 1.91063 -0.00002 0.00000 -0.00032 -0.00032 1.91031 A2 1.91063 0.00001 0.00000 0.00008 0.00008 1.91071 A3 1.91063 -0.00002 0.00000 -0.00032 -0.00032 1.91031 A4 1.91063 0.00001 0.00000 0.00024 0.00024 1.91087 A5 1.91063 0.00001 0.00000 0.00008 0.00008 1.91072 A6 1.91063 0.00001 0.00000 0.00024 0.00024 1.91087 A7 1.90249 0.00010 0.00000 0.00063 0.00063 1.90311 A8 1.90249 0.00005 0.00000 0.00030 0.00030 1.90279 A9 1.90249 0.00010 0.00000 0.00063 0.00063 1.90311 A10 1.91871 -0.00007 0.00000 -0.00045 -0.00045 1.91826 A11 1.91871 -0.00010 0.00000 -0.00064 -0.00064 1.91807 A12 1.91871 -0.00007 0.00000 -0.00045 -0.00045 1.91826 A13 1.90249 0.00010 0.00000 0.00058 0.00058 1.90307 A14 1.90249 0.00019 0.00000 0.00121 0.00121 1.90369 A15 1.90249 0.00013 0.00000 0.00081 0.00081 1.90330 A16 1.91871 -0.00014 0.00000 -0.00088 -0.00088 1.91782 A17 1.91871 -0.00012 0.00000 -0.00085 -0.00085 1.91786 A18 1.91871 -0.00015 0.00000 -0.00082 -0.00082 1.91788 A19 1.90249 0.00018 0.00000 0.00109 0.00109 1.90358 A20 1.90249 0.00018 0.00000 0.00109 0.00109 1.90357 A21 1.90249 0.00011 0.00000 0.00069 0.00069 1.90318 A22 1.91871 -0.00018 0.00000 -0.00120 -0.00120 1.91751 A23 1.91871 -0.00014 0.00000 -0.00081 -0.00081 1.91790 A24 1.91871 -0.00014 0.00000 -0.00081 -0.00081 1.91790 A25 1.90249 0.00013 0.00000 0.00081 0.00081 1.90330 A26 1.90249 0.00019 0.00000 0.00121 0.00121 1.90369 A27 1.90249 0.00010 0.00000 0.00058 0.00058 1.90307 A28 1.91871 -0.00015 0.00000 -0.00082 -0.00082 1.91788 A29 1.91871 -0.00012 0.00000 -0.00085 -0.00085 1.91786 A30 1.91871 -0.00014 0.00000 -0.00088 -0.00088 1.91782 D1 3.14153 0.00000 0.00000 0.00015 0.00015 -3.14150 D2 -1.04726 0.00001 0.00000 0.00017 0.00017 -1.04709 D3 1.04714 0.00001 0.00000 0.00018 0.00018 1.04732 D4 1.04714 0.00000 0.00000 0.00001 0.00001 1.04715 D5 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D6 -1.04726 0.00000 0.00000 0.00003 0.00003 -1.04722 D7 -1.04726 -0.00001 0.00000 -0.00013 -0.00013 -1.04739 D8 1.04714 0.00000 0.00000 -0.00012 -0.00012 1.04701 D9 3.14153 0.00000 0.00000 -0.00011 -0.00011 3.14142 D10 1.04715 -0.00002 0.00000 -0.00012 -0.00012 1.04703 D11 3.14154 -0.00002 0.00000 -0.00013 -0.00013 3.14141 D12 -1.04725 0.00000 0.00000 0.00007 0.00007 -1.04717 D13 3.14155 -0.00001 0.00000 -0.00008 -0.00008 3.14147 D14 -1.04725 -0.00001 0.00000 -0.00008 -0.00008 -1.04733 D15 1.04715 0.00000 0.00000 0.00012 0.00012 1.04727 D16 -1.04724 0.00001 0.00000 0.00041 0.00041 -1.04683 D17 1.04715 0.00001 0.00000 0.00041 0.00041 1.04756 D18 3.14155 0.00003 0.00000 0.00061 0.00061 -3.14103 D19 -1.04724 0.00000 0.00000 0.00009 0.00009 -1.04715 D20 1.04715 0.00000 0.00000 -0.00007 -0.00007 1.04709 D21 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D22 3.14155 0.00002 0.00000 0.00029 0.00029 -3.14135 D23 -1.04724 0.00001 0.00000 0.00013 0.00013 -1.04711 D24 1.04715 0.00001 0.00000 0.00021 0.00021 1.04736 D25 1.04715 -0.00001 0.00000 -0.00011 -0.00011 1.04704 D26 3.14155 -0.00002 0.00000 -0.00026 -0.00026 3.14128 D27 -1.04724 -0.00001 0.00000 -0.00019 -0.00019 -1.04743 D28 1.04715 0.00000 0.00000 -0.00006 -0.00006 1.04710 D29 3.14155 0.00002 0.00000 0.00015 0.00015 -3.14149 D30 -1.04724 0.00002 0.00000 0.00014 0.00014 -1.04710 D31 3.14155 -0.00003 0.00000 -0.00059 -0.00059 3.14095 D32 -1.04724 -0.00001 0.00000 -0.00039 -0.00039 -1.04763 D33 1.04715 -0.00001 0.00000 -0.00039 -0.00039 1.04676 D34 -1.04724 0.00000 0.00000 -0.00010 -0.00010 -1.04734 D35 1.04715 0.00001 0.00000 0.00010 0.00010 1.04725 D36 3.14155 0.00001 0.00000 0.00010 0.00010 -3.14154 Item Value Threshold Converged? Maximum Force 0.008079 0.000450 NO RMS Force 0.003424 0.000300 NO Maximum Displacement 0.037877 0.001800 NO RMS Displacement 0.015495 0.001200 NO Predicted change in Energy=-1.368375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052680 -0.224095 0.783064 2 6 0 -1.561344 -0.223796 0.783061 3 1 0 -1.917183 -0.739263 1.675639 4 1 0 -1.916542 0.807157 0.783228 5 1 0 -1.917179 -0.738974 -0.109686 6 6 0 0.449924 0.487448 -0.448772 7 1 0 0.082454 1.514103 -0.441339 8 1 0 1.540325 0.483782 -0.442429 9 1 0 0.082406 -0.031629 -1.334493 10 6 0 0.450093 -1.646696 0.782890 11 1 0 0.082894 -2.154388 1.675346 12 1 0 0.082841 -2.154188 -0.109657 13 1 0 1.540477 -1.638699 0.782859 14 6 0 0.449919 0.487142 2.015078 15 1 0 0.082333 -0.032111 2.900668 16 1 0 1.540320 0.483409 2.008777 17 1 0 0.082513 1.513822 2.007859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508664 0.000000 3 H 2.130366 1.090423 0.000000 4 H 2.130132 1.090426 1.785445 0.000000 5 H 2.130366 1.090423 1.785324 1.785445 0.000000 6 C 1.508749 2.463428 3.408978 2.687043 2.687427 7 H 2.130436 2.687289 3.682092 2.448535 3.030657 8 H 2.130865 3.409229 4.235140 3.681947 3.682416 9 H 2.130572 2.687541 3.682389 3.030527 2.449251 10 C 1.508833 2.463844 2.687830 3.409158 2.687867 11 H 2.130864 2.688286 2.450079 3.682984 3.031506 12 H 2.130863 2.688254 3.031401 3.682980 2.450084 13 H 2.130552 3.409288 3.682587 4.234760 3.682597 14 C 1.508749 2.463428 2.687463 2.687006 3.408978 15 H 2.130571 2.687504 2.449250 3.030417 3.682381 16 H 2.130864 3.409229 3.682422 3.681940 4.235139 17 H 2.130436 2.687324 3.030766 2.448534 3.682099 6 7 8 9 10 6 C 0.000000 7 H 1.090463 0.000000 8 H 1.090426 1.785204 0.000000 9 H 1.090418 1.785220 1.785205 0.000000 10 C 2.464054 3.409479 2.688670 2.688298 0.000000 11 H 3.409675 4.235349 3.683614 3.683101 1.090442 12 H 2.688492 3.683256 3.032141 2.450608 1.090442 13 H 2.688256 3.683022 2.450766 3.031802 1.090413 14 C 2.463850 2.687687 2.688557 3.409371 2.464052 15 H 3.409371 3.682362 3.683501 4.235160 2.688329 16 H 2.688592 3.031629 2.451206 3.683508 2.688632 17 H 2.687652 2.449199 3.031520 3.682355 3.409478 11 12 13 14 15 11 H 0.000000 12 H 1.785004 0.000000 13 H 1.785221 1.785221 0.000000 14 C 2.688458 3.409674 2.688286 0.000000 15 H 2.450607 3.683106 3.031901 1.090418 0.000000 16 H 3.032035 3.683602 2.450758 1.090426 1.785204 17 H 3.683250 4.235348 3.683025 1.090463 1.785221 16 17 16 H 0.000000 17 H 1.785204 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6186026 4.6179551 4.6168766 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0884637775 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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(UB3LYP) = -214.181257307 A.U. after 10 cycles Convg = 0.2188D-08 -V/T = 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000042927 -0.000017506 -0.000000065 2 6 -0.001343875 0.000011977 -0.000000103 3 1 0.000439383 -0.000012047 0.000006970 4 1 0.000434983 0.000004470 -0.000000097 5 1 0.000439416 -0.000012284 -0.000006811 6 6 0.000429256 0.000600173 -0.001054787 7 1 -0.000154790 -0.000191927 0.000365407 8 1 -0.000131807 -0.000207775 0.000365776 9 1 -0.000154550 -0.000218696 0.000350995 10 6 0.000458286 -0.001193987 -0.000000231 11 1 -0.000159967 0.000415493 0.000015330 12 1 -0.000159802 0.000415569 -0.000015307 13 1 -0.000127619 0.000424763 0.000000150 14 6 0.000429343 0.000599840 0.001055107 15 1 -0.000154426 -0.000218687 -0.000351086 16 1 -0.000131837 -0.000207512 -0.000365909 17 1 -0.000154923 -0.000191865 -0.000365340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343875 RMS 0.000422293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000450251 RMS 0.000242309 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= -1.32D-03 DEPred=-1.37D-03 R= 9.66D-01 SS= 1.41D+00 RLast= 8.77D-02 DXNew= 5.0454D-01 2.6315D-01 Trust test= 9.66D-01 RLast= 8.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00423 0.00423 0.00423 0.04888 Eigenvalues --- 0.04892 0.04896 0.05916 0.05916 0.05916 Eigenvalues --- 0.05917 0.05919 0.05919 0.05920 0.05922 Eigenvalues --- 0.14466 0.14468 0.15957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.32795 Eigenvalues --- 0.32810 0.32810 0.32880 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36968 RFO step: Lambda=-2.77709834D-05 EMin= 4.23073215D-03 Quartic linear search produced a step of -0.01620. Iteration 1 RMS(Cart)= 0.00207629 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85096 0.00003 -0.00039 0.00072 0.00033 2.85129 R2 2.85112 -0.00003 -0.00039 0.00053 0.00013 2.85126 R3 2.85128 -0.00005 -0.00040 0.00047 0.00008 2.85136 R4 2.85112 -0.00003 -0.00039 0.00053 0.00013 2.85126 R5 2.06060 -0.00013 -0.00034 0.00019 -0.00016 2.06045 R6 2.06061 -0.00014 -0.00034 0.00018 -0.00016 2.06045 R7 2.06060 -0.00013 -0.00034 0.00019 -0.00016 2.06045 R8 2.06068 -0.00013 -0.00034 0.00020 -0.00014 2.06054 R9 2.06061 -0.00013 -0.00034 0.00020 -0.00014 2.06047 R10 2.06059 -0.00013 -0.00034 0.00020 -0.00014 2.06045 R11 2.06064 -0.00013 -0.00034 0.00021 -0.00014 2.06050 R12 2.06064 -0.00013 -0.00034 0.00021 -0.00014 2.06050 R13 2.06058 -0.00013 -0.00034 0.00020 -0.00014 2.06044 R14 2.06059 -0.00013 -0.00034 0.00020 -0.00014 2.06045 R15 2.06061 -0.00013 -0.00034 0.00020 -0.00014 2.06047 R16 2.06068 -0.00013 -0.00034 0.00020 -0.00014 2.06054 A1 1.91031 0.00000 0.00001 0.00003 0.00004 1.91035 A2 1.91071 0.00001 0.00000 0.00006 0.00006 1.91077 A3 1.91031 0.00000 0.00001 0.00004 0.00004 1.91035 A4 1.91087 -0.00001 0.00000 -0.00007 -0.00007 1.91080 A5 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A6 1.91087 -0.00001 0.00000 -0.00007 -0.00007 1.91080 A7 1.90311 -0.00044 -0.00001 -0.00269 -0.00270 1.90041 A8 1.90279 -0.00043 0.00000 -0.00264 -0.00264 1.90015 A9 1.90311 -0.00044 -0.00001 -0.00269 -0.00270 1.90041 A10 1.91826 0.00043 0.00001 0.00265 0.00265 1.92091 A11 1.91807 0.00043 0.00001 0.00259 0.00259 1.92066 A12 1.91826 0.00043 0.00001 0.00265 0.00265 1.92091 A13 1.90307 -0.00044 -0.00001 -0.00269 -0.00270 1.90037 A14 1.90369 -0.00044 -0.00002 -0.00270 -0.00273 1.90097 A15 1.90330 -0.00044 -0.00001 -0.00269 -0.00271 1.90060 A16 1.91782 0.00043 0.00001 0.00263 0.00264 1.92047 A17 1.91786 0.00044 0.00001 0.00267 0.00268 1.92054 A18 1.91788 0.00044 0.00001 0.00265 0.00266 1.92055 A19 1.90358 -0.00045 -0.00002 -0.00275 -0.00277 1.90080 A20 1.90357 -0.00045 -0.00002 -0.00275 -0.00277 1.90080 A21 1.90318 -0.00044 -0.00001 -0.00266 -0.00267 1.90051 A22 1.91751 0.00044 0.00002 0.00262 0.00263 1.92015 A23 1.91790 0.00044 0.00001 0.00271 0.00272 1.92061 A24 1.91790 0.00044 0.00001 0.00271 0.00272 1.92061 A25 1.90330 -0.00044 -0.00001 -0.00269 -0.00271 1.90059 A26 1.90369 -0.00044 -0.00002 -0.00270 -0.00273 1.90097 A27 1.90307 -0.00044 -0.00001 -0.00269 -0.00270 1.90037 A28 1.91788 0.00044 0.00001 0.00265 0.00266 1.92055 A29 1.91786 0.00044 0.00001 0.00267 0.00268 1.92054 A30 1.91782 0.00043 0.00001 0.00263 0.00264 1.92047 D1 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D2 -1.04709 0.00000 0.00000 0.00000 -0.00001 -1.04710 D3 1.04732 0.00000 0.00000 0.00003 0.00003 1.04735 D4 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D5 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D6 -1.04722 0.00000 0.00000 0.00006 0.00006 -1.04717 D7 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04738 D8 1.04701 0.00000 0.00000 0.00004 0.00005 1.04706 D9 3.14142 0.00000 0.00000 0.00008 0.00008 3.14151 D10 1.04703 0.00000 0.00000 0.00013 0.00013 1.04715 D11 3.14141 0.00000 0.00000 0.00010 0.00010 3.14152 D12 -1.04717 0.00000 0.00000 0.00010 0.00010 -1.04707 D13 3.14147 0.00001 0.00000 0.00018 0.00018 -3.14154 D14 -1.04733 0.00000 0.00000 0.00015 0.00015 -1.04718 D15 1.04727 0.00000 0.00000 0.00015 0.00015 1.04742 D16 -1.04683 0.00000 -0.00001 0.00006 0.00005 -1.04678 D17 1.04756 0.00000 -0.00001 0.00003 0.00003 1.04758 D18 -3.14103 0.00000 -0.00001 0.00003 0.00002 -3.14101 D19 -1.04715 0.00000 0.00000 0.00007 0.00007 -1.04709 D20 1.04709 0.00000 0.00000 -0.00004 -0.00004 1.04705 D21 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D22 -3.14135 0.00000 0.00000 0.00003 0.00003 -3.14133 D23 -1.04711 0.00000 0.00000 -0.00008 -0.00008 -1.04719 D24 1.04736 0.00000 0.00000 -0.00002 -0.00003 1.04733 D25 1.04704 0.00000 0.00000 0.00011 0.00011 1.04715 D26 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D27 -1.04743 0.00000 0.00000 0.00005 0.00006 -1.04738 D28 1.04710 0.00000 0.00000 -0.00007 -0.00007 1.04702 D29 -3.14149 0.00000 0.00000 -0.00007 -0.00008 -3.14157 D30 -1.04710 0.00000 0.00000 -0.00010 -0.00010 -1.04720 D31 3.14095 0.00000 0.00001 -0.00001 0.00000 3.14096 D32 -1.04763 0.00000 0.00001 -0.00001 0.00000 -1.04763 D33 1.04676 0.00000 0.00001 -0.00003 -0.00003 1.04673 D34 -1.04734 0.00000 0.00000 -0.00013 -0.00013 -1.04747 D35 1.04725 0.00000 0.00000 -0.00013 -0.00013 1.04713 D36 -3.14154 -0.00001 0.00000 -0.00015 -0.00015 3.14149 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.005669 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-1.423432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052698 -0.224083 0.783064 2 6 0 -1.561536 -0.223806 0.783061 3 1 0 -1.914552 -0.739735 1.676392 4 1 0 -1.913993 0.807997 0.783208 5 1 0 -1.914548 -0.739480 -0.110419 6 6 0 0.449975 0.487458 -0.448831 7 1 0 0.081264 1.513568 -0.438819 8 1 0 1.540278 0.482209 -0.439930 9 1 0 0.081046 -0.033499 -1.332765 10 6 0 0.450191 -1.646686 0.782890 11 1 0 0.081580 -2.151860 1.676104 12 1 0 0.081550 -2.151651 -0.110431 13 1 0 1.540475 -1.635699 0.782873 14 6 0 0.449970 0.487152 2.015138 15 1 0 0.080995 -0.033997 2.898940 16 1 0 1.540273 0.481858 2.006265 17 1 0 0.081301 1.513279 2.005354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508837 0.000000 3 H 2.128480 1.090341 0.000000 4 H 2.128287 1.090341 1.786967 0.000000 5 H 2.128480 1.090341 1.786811 1.786968 0.000000 6 C 1.508820 2.463662 3.407868 2.684961 2.685306 7 H 2.128468 2.685191 3.678964 2.443815 3.027761 8 H 2.128881 3.408139 4.231762 3.678885 3.679256 9 H 2.128601 2.685333 3.679158 3.027481 2.444368 10 C 1.508873 2.464068 2.685687 3.408054 2.685705 11 H 2.128820 2.686028 2.445125 3.679718 3.028367 12 H 2.128820 2.686009 3.028310 3.679715 2.445124 13 H 2.128582 3.408212 3.679448 4.231430 3.679451 14 C 1.508820 2.463662 2.685324 2.684942 3.407868 15 H 2.128600 2.685309 2.444361 3.027417 3.679150 16 H 2.128881 3.408139 3.679256 3.678884 4.231762 17 H 2.128469 2.685215 3.027824 2.443822 3.678972 6 7 8 9 10 6 C 0.000000 7 H 1.090390 0.000000 8 H 1.090352 1.786736 0.000000 9 H 1.090342 1.786773 1.786748 0.000000 10 C 2.464084 3.408209 2.686219 2.686007 0.000000 11 H 3.408382 4.231816 3.680179 3.679776 1.090370 12 H 2.686103 3.679901 3.028808 2.445540 1.090370 13 H 2.685904 3.679635 2.445563 3.028679 1.090339 14 C 2.463969 2.685401 2.686289 3.408172 2.464082 15 H 3.408171 3.679076 3.680221 4.231705 2.686027 16 H 2.686312 3.028460 2.446194 3.680225 2.686192 17 H 2.685378 2.444174 3.028388 3.679071 3.408208 11 12 13 14 15 11 H 0.000000 12 H 1.786536 0.000000 13 H 1.786802 1.786802 0.000000 14 C 2.686083 3.408380 2.685921 0.000000 15 H 2.445541 3.679779 3.028741 1.090342 0.000000 16 H 3.028740 3.680169 2.445555 1.090352 1.786748 17 H 3.679898 4.231816 3.679635 1.090390 1.786773 16 17 16 H 0.000000 17 H 1.786737 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6208832 4.6203836 4.6196046 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1394920760 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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(UB3LYP) = -214.181271755 A.U. after 7 cycles Convg = 0.1032D-08 -V/T = 2.0102 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000018271 -0.000003059 -0.000000023 2 6 -0.000436523 -0.000002528 0.000000005 3 1 0.000039608 0.000052139 -0.000094283 4 1 0.000041423 -0.000112840 -0.000000083 5 1 0.000039611 0.000052001 0.000094344 6 6 0.000132588 0.000200763 -0.000343787 7 1 0.000038789 -0.000108085 -0.000002337 8 1 -0.000116848 0.000002679 -0.000001830 9 1 0.000039402 0.000056707 0.000093647 10 6 0.000140854 -0.000395167 -0.000000067 11 1 0.000043457 0.000050338 -0.000097483 12 1 0.000043564 0.000050363 0.000097428 13 1 -0.000118090 0.000004732 0.000000070 14 6 0.000132604 0.000200649 0.000343901 15 1 0.000039490 0.000056638 -0.000093631 16 1 -0.000116867 0.000002794 0.000001758 17 1 0.000038668 -0.000108124 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436523 RMS 0.000131544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000315880 RMS 0.000082069 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.44D-05 DEPred=-1.42D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.32D-02 DXNew= 5.0454D-01 3.9557D-02 Trust test= 1.02D+00 RLast= 1.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00423 0.00423 0.00423 0.00423 0.04889 Eigenvalues --- 0.04891 0.04895 0.05944 0.05944 0.05945 Eigenvalues --- 0.05946 0.05948 0.05948 0.05949 0.05950 Eigenvalues --- 0.14457 0.14468 0.14611 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.32800 Eigenvalues --- 0.32810 0.32810 0.35386 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36081 0.36997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.54980849D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01354 -0.01354 Iteration 1 RMS(Cart)= 0.00032658 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85129 0.00032 0.00000 0.00101 0.00101 2.85230 R2 2.85126 0.00031 0.00000 0.00098 0.00099 2.85224 R3 2.85136 0.00031 0.00000 0.00098 0.00098 2.85234 R4 2.85126 0.00031 0.00000 0.00098 0.00099 2.85224 R5 2.06045 -0.00012 0.00000 -0.00032 -0.00032 2.06013 R6 2.06045 -0.00012 0.00000 -0.00032 -0.00033 2.06012 R7 2.06045 -0.00012 0.00000 -0.00032 -0.00032 2.06013 R8 2.06054 -0.00012 0.00000 -0.00032 -0.00032 2.06022 R9 2.06047 -0.00012 0.00000 -0.00032 -0.00032 2.06015 R10 2.06045 -0.00012 0.00000 -0.00032 -0.00032 2.06013 R11 2.06050 -0.00012 0.00000 -0.00032 -0.00032 2.06018 R12 2.06050 -0.00012 0.00000 -0.00032 -0.00032 2.06018 R13 2.06044 -0.00012 0.00000 -0.00033 -0.00033 2.06011 R14 2.06045 -0.00012 0.00000 -0.00032 -0.00032 2.06013 R15 2.06047 -0.00012 0.00000 -0.00032 -0.00032 2.06015 R16 2.06054 -0.00012 0.00000 -0.00032 -0.00032 2.06022 A1 1.91035 0.00000 0.00000 -0.00002 -0.00002 1.91033 A2 1.91077 0.00000 0.00000 0.00002 0.00002 1.91079 A3 1.91035 0.00000 0.00000 -0.00002 -0.00002 1.91033 A4 1.91080 0.00000 0.00000 0.00001 0.00001 1.91081 A5 1.91072 0.00000 0.00000 0.00001 0.00001 1.91073 A6 1.91080 0.00000 0.00000 0.00001 0.00001 1.91081 A7 1.90041 0.00000 -0.00004 -0.00013 -0.00016 1.90025 A8 1.90015 -0.00001 -0.00004 -0.00018 -0.00021 1.89993 A9 1.90041 0.00000 -0.00004 -0.00013 -0.00016 1.90025 A10 1.92091 0.00000 0.00004 0.00014 0.00017 1.92109 A11 1.92066 0.00000 0.00004 0.00014 0.00018 1.92084 A12 1.92091 0.00000 0.00004 0.00014 0.00017 1.92109 A13 1.90037 0.00000 -0.00004 -0.00010 -0.00014 1.90023 A14 1.90097 0.00000 -0.00004 -0.00013 -0.00017 1.90080 A15 1.90060 0.00000 -0.00004 -0.00012 -0.00015 1.90044 A16 1.92047 0.00000 0.00004 0.00011 0.00015 1.92061 A17 1.92054 0.00000 0.00004 0.00012 0.00016 1.92069 A18 1.92055 0.00000 0.00004 0.00011 0.00015 1.92070 A19 1.90080 0.00001 -0.00004 -0.00009 -0.00012 1.90068 A20 1.90080 0.00001 -0.00004 -0.00009 -0.00012 1.90068 A21 1.90051 -0.00001 -0.00004 -0.00017 -0.00021 1.90030 A22 1.92015 -0.00001 0.00004 0.00010 0.00013 1.92028 A23 1.92061 0.00000 0.00004 0.00012 0.00016 1.92077 A24 1.92061 0.00000 0.00004 0.00012 0.00016 1.92077 A25 1.90059 0.00000 -0.00004 -0.00012 -0.00015 1.90044 A26 1.90097 0.00000 -0.00004 -0.00013 -0.00017 1.90080 A27 1.90037 0.00000 -0.00004 -0.00010 -0.00014 1.90023 A28 1.92055 0.00000 0.00004 0.00011 0.00015 1.92070 A29 1.92054 0.00000 0.00004 0.00012 0.00016 1.92069 A30 1.92047 0.00000 0.00004 0.00011 0.00015 1.92061 D1 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D2 -1.04710 0.00000 0.00000 0.00002 0.00002 -1.04708 D3 1.04735 0.00000 0.00000 0.00001 0.00001 1.04735 D4 1.04713 0.00000 0.00000 0.00002 0.00002 1.04715 D5 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D6 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D7 -1.04738 0.00000 0.00000 0.00001 0.00001 -1.04737 D8 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D9 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D10 1.04715 0.00000 0.00000 0.00012 0.00012 1.04728 D11 3.14152 0.00000 0.00000 0.00012 0.00012 -3.14155 D12 -1.04707 0.00000 0.00000 0.00011 0.00011 -1.04696 D13 -3.14154 0.00000 0.00000 0.00014 0.00014 -3.14140 D14 -1.04718 0.00000 0.00000 0.00013 0.00013 -1.04704 D15 1.04742 0.00000 0.00000 0.00012 0.00012 1.04754 D16 -1.04678 0.00000 0.00000 0.00016 0.00016 -1.04662 D17 1.04758 0.00000 0.00000 0.00015 0.00015 1.04774 D18 -3.14101 0.00000 0.00000 0.00014 0.00014 -3.14086 D19 -1.04709 0.00000 0.00000 0.00000 0.00000 -1.04708 D20 1.04705 0.00000 0.00000 0.00002 0.00002 1.04707 D21 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D22 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14131 D23 -1.04719 0.00000 0.00000 0.00003 0.00003 -1.04716 D24 1.04733 0.00000 0.00000 0.00002 0.00002 1.04736 D25 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04714 D26 3.14129 0.00000 0.00000 0.00001 0.00001 3.14129 D27 -1.04738 0.00000 0.00000 0.00000 0.00000 -1.04737 D28 1.04702 0.00000 0.00000 -0.00009 -0.00009 1.04694 D29 -3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14152 D30 -1.04720 0.00000 0.00000 -0.00010 -0.00010 -1.04731 D31 3.14096 0.00000 0.00000 -0.00012 -0.00012 3.14084 D32 -1.04763 0.00000 0.00000 -0.00013 -0.00013 -1.04776 D33 1.04673 0.00000 0.00000 -0.00014 -0.00014 1.04659 D34 -1.04747 0.00000 0.00000 -0.00010 -0.00010 -1.04757 D35 1.04713 0.00000 0.00000 -0.00011 -0.00011 1.04701 D36 3.14149 0.00000 0.00000 -0.00011 -0.00012 3.14137 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-8.435633D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.5088 -DE/DX = 0.0003 ! ! R3 R(1,10) 1.5089 -DE/DX = 0.0003 ! ! R4 R(1,14) 1.5088 -DE/DX = 0.0003 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0904 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0904 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0904 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0904 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0904 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0904 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4551 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.479 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4552 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4809 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4762 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8855 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8704 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8855 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0602 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0459 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0603 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8829 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.9175 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8961 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0346 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0387 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0393 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.908 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.908 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8911 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0163 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.043 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.043 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.896 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.9174 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8829 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0392 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0387 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0346 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.9971 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.9944 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0085 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9961 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.9988 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -59.9983 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0106 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9921 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.995 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9975 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -180.0044 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -59.9928 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -179.9968 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -59.9988 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0128 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -59.976 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.022 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -179.9664 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -59.9937 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 59.9914 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 179.9989 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -179.9847 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -59.9996 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0078 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 59.9973 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 179.9824 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -60.0102 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.99 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 180.0015 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0004 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 179.9635 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.025 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 59.9732 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0156 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 59.9959 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 179.994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052698 -0.224083 0.783064 2 6 0 -1.561536 -0.223806 0.783061 3 1 0 -1.914552 -0.739735 1.676392 4 1 0 -1.913993 0.807997 0.783208 5 1 0 -1.914548 -0.739480 -0.110419 6 6 0 0.449975 0.487458 -0.448831 7 1 0 0.081264 1.513568 -0.438819 8 1 0 1.540278 0.482209 -0.439930 9 1 0 0.081046 -0.033499 -1.332765 10 6 0 0.450191 -1.646686 0.782890 11 1 0 0.081580 -2.151860 1.676104 12 1 0 0.081550 -2.151651 -0.110431 13 1 0 1.540475 -1.635699 0.782873 14 6 0 0.449970 0.487152 2.015138 15 1 0 0.080995 -0.033997 2.898940 16 1 0 1.540273 0.481858 2.006265 17 1 0 0.081301 1.513279 2.005354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508837 0.000000 3 H 2.128480 1.090341 0.000000 4 H 2.128287 1.090341 1.786967 0.000000 5 H 2.128480 1.090341 1.786811 1.786968 0.000000 6 C 1.508820 2.463662 3.407868 2.684961 2.685306 7 H 2.128468 2.685191 3.678964 2.443815 3.027761 8 H 2.128881 3.408139 4.231762 3.678885 3.679256 9 H 2.128601 2.685333 3.679158 3.027481 2.444368 10 C 1.508873 2.464068 2.685687 3.408054 2.685705 11 H 2.128820 2.686028 2.445125 3.679718 3.028367 12 H 2.128820 2.686009 3.028310 3.679715 2.445124 13 H 2.128582 3.408212 3.679448 4.231430 3.679451 14 C 1.508820 2.463662 2.685324 2.684942 3.407868 15 H 2.128600 2.685309 2.444361 3.027417 3.679150 16 H 2.128881 3.408139 3.679256 3.678884 4.231762 17 H 2.128469 2.685215 3.027824 2.443822 3.678972 6 7 8 9 10 6 C 0.000000 7 H 1.090390 0.000000 8 H 1.090352 1.786736 0.000000 9 H 1.090342 1.786773 1.786748 0.000000 10 C 2.464084 3.408209 2.686219 2.686007 0.000000 11 H 3.408382 4.231816 3.680179 3.679776 1.090370 12 H 2.686103 3.679901 3.028808 2.445540 1.090370 13 H 2.685904 3.679635 2.445563 3.028679 1.090339 14 C 2.463969 2.685401 2.686289 3.408172 2.464082 15 H 3.408171 3.679076 3.680221 4.231705 2.686027 16 H 2.686312 3.028460 2.446194 3.680225 2.686192 17 H 2.685378 2.444174 3.028388 3.679071 3.408208 11 12 13 14 15 11 H 0.000000 12 H 1.786536 0.000000 13 H 1.786802 1.786802 0.000000 14 C 2.686083 3.408380 2.685921 0.000000 15 H 2.445541 3.679779 3.028741 1.090342 0.000000 16 H 3.028740 3.680169 2.445555 1.090352 1.786748 17 H 3.679898 4.231816 3.679635 1.090390 1.786773 16 17 16 H 0.000000 17 H 1.786737 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6208832 4.6203836 4.6196046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64883 -10.41439 -10.41438 -10.41438 -10.41436 Alpha occ. eigenvalues -- -1.19686 -0.92569 -0.92567 -0.92565 -0.80743 Alpha occ. eigenvalues -- -0.69912 -0.69909 -0.69905 -0.62249 -0.62247 Alpha occ. eigenvalues -- -0.58030 -0.58028 -0.58026 -0.57943 -0.57940 Alpha occ. eigenvalues -- -0.57937 Alpha virt. eigenvalues -- -0.13299 -0.06845 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02627 -0.02625 -0.02623 -0.01176 -0.01171 Alpha virt. eigenvalues -- -0.00421 -0.00420 -0.00420 0.03880 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29173 0.29176 0.29178 0.29685 Alpha virt. eigenvalues -- 0.29688 0.37159 0.44836 0.44840 0.44844 Alpha virt. eigenvalues -- 0.54823 0.54827 0.54832 0.62468 0.62472 Alpha virt. eigenvalues -- 0.62483 0.67849 0.67856 0.67858 0.67969 Alpha virt. eigenvalues -- 0.72998 0.73105 0.73106 0.73107 0.73805 Alpha virt. eigenvalues -- 0.73807 0.77897 0.77899 0.77905 1.03580 Alpha virt. eigenvalues -- 1.03582 1.27509 1.27526 1.27552 1.30307 Alpha virt. eigenvalues -- 1.30308 1.30309 1.58856 1.61927 1.61930 Alpha virt. eigenvalues -- 1.61931 1.63897 1.63906 1.69300 1.69316 Alpha virt. eigenvalues -- 1.69327 1.82201 1.82212 1.82215 1.83654 Alpha virt. eigenvalues -- 1.86842 1.86853 1.86862 1.90613 1.91291 Alpha virt. eigenvalues -- 1.91292 1.91305 1.92359 1.92368 2.10464 Alpha virt. eigenvalues -- 2.10473 2.10479 2.21802 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44133 2.44135 2.44142 Alpha virt. eigenvalues -- 2.47241 2.47807 2.47834 2.47838 2.66366 Alpha virt. eigenvalues -- 2.66371 2.66378 2.71265 2.71275 2.75280 Alpha virt. eigenvalues -- 2.75281 2.75298 2.95935 3.03703 3.03704 Alpha virt. eigenvalues -- 3.03720 3.20482 3.20483 3.20487 3.23290 Alpha virt. eigenvalues -- 3.23300 3.23301 3.32442 3.32449 3.96414 Alpha virt. eigenvalues -- 4.31168 4.33178 4.33185 4.33188 Beta occ. eigenvalues -- -14.64883 -10.41439 -10.41438 -10.41438 -10.41436 Beta occ. eigenvalues -- -1.19686 -0.92569 -0.92567 -0.92565 -0.80743 Beta occ. eigenvalues -- -0.69912 -0.69909 -0.69905 -0.62249 -0.62247 Beta occ. eigenvalues -- -0.58030 -0.58028 -0.58026 -0.57943 -0.57940 Beta occ. eigenvalues -- -0.57937 Beta virt. eigenvalues -- -0.13299 -0.06845 -0.06669 -0.06664 -0.06661 Beta virt. eigenvalues -- -0.02627 -0.02625 -0.02623 -0.01176 -0.01171 Beta virt. eigenvalues -- -0.00421 -0.00420 -0.00420 0.03880 0.03884 Beta virt. eigenvalues -- 0.03884 0.29173 0.29176 0.29178 0.29685 Beta virt. eigenvalues -- 0.29688 0.37159 0.44836 0.44840 0.44844 Beta virt. eigenvalues -- 0.54823 0.54827 0.54832 0.62468 0.62472 Beta virt. eigenvalues -- 0.62483 0.67849 0.67856 0.67858 0.67969 Beta virt. eigenvalues -- 0.72998 0.73105 0.73106 0.73107 0.73805 Beta virt. eigenvalues -- 0.73807 0.77897 0.77899 0.77905 1.03580 Beta virt. eigenvalues -- 1.03582 1.27509 1.27526 1.27552 1.30307 Beta virt. eigenvalues -- 1.30308 1.30309 1.58856 1.61927 1.61930 Beta virt. eigenvalues -- 1.61931 1.63897 1.63906 1.69300 1.69316 Beta virt. eigenvalues -- 1.69327 1.82201 1.82212 1.82215 1.83654 Beta virt. eigenvalues -- 1.86842 1.86853 1.86862 1.90613 1.91291 Beta virt. eigenvalues -- 1.91292 1.91305 1.92359 1.92368 2.10464 Beta virt. eigenvalues -- 2.10473 2.10479 2.21802 2.21819 2.21819 Beta virt. eigenvalues -- 2.40721 2.40721 2.44133 2.44135 2.44142 Beta virt. eigenvalues -- 2.47241 2.47807 2.47834 2.47838 2.66366 Beta virt. eigenvalues -- 2.66371 2.66378 2.71265 2.71275 2.75280 Beta virt. eigenvalues -- 2.75281 2.75298 2.95935 3.03703 3.03704 Beta virt. eigenvalues -- 3.03720 3.20482 3.20483 3.20487 3.23290 Beta virt. eigenvalues -- 3.23300 3.23301 3.32442 3.32449 3.96414 Beta virt. eigenvalues -- 4.31168 4.33178 4.33185 4.33188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.779630 0.240738 -0.028876 -0.028889 -0.028876 0.240801 2 C 0.240738 4.929056 0.390109 0.390111 0.390109 -0.046041 3 H -0.028876 0.390109 0.499930 -0.023014 -0.023027 0.003873 4 H -0.028889 0.390111 -0.023014 0.499963 -0.023014 -0.003004 5 H -0.028876 0.390109 -0.023027 -0.023014 0.499930 -0.003001 6 C 0.240801 -0.046041 0.003873 -0.003004 -0.003001 4.929079 7 H -0.028870 -0.003008 0.000011 0.003167 -0.000390 0.390097 8 H -0.028843 0.003871 -0.000193 0.000011 0.000011 0.390098 9 H -0.028862 -0.003004 0.000011 -0.000391 0.003164 0.390104 10 C 0.240802 -0.045978 -0.002997 0.003872 -0.002997 -0.045986 11 H -0.028847 -0.002999 0.003159 0.000011 -0.000390 0.003868 12 H -0.028848 -0.002999 -0.000390 0.000011 0.003159 -0.002999 13 H -0.028866 0.003870 0.000011 -0.000193 0.000011 -0.002995 14 C 0.240801 -0.046041 -0.003001 -0.003004 0.003873 -0.046018 15 H -0.028862 -0.003003 0.003164 -0.000391 0.000011 0.003870 16 H -0.028843 0.003871 0.000011 0.000011 -0.000193 -0.002992 17 H -0.028870 -0.003008 -0.000390 0.003167 0.000011 -0.003004 7 8 9 10 11 12 1 N -0.028870 -0.028843 -0.028862 0.240802 -0.028847 -0.028848 2 C -0.003008 0.003871 -0.003004 -0.045978 -0.002999 -0.002999 3 H 0.000011 -0.000193 0.000011 -0.002997 0.003159 -0.000390 4 H 0.003167 0.000011 -0.000391 0.003872 0.000011 0.000011 5 H -0.000390 0.000011 0.003164 -0.002997 -0.000390 0.003159 6 C 0.390097 0.390098 0.390104 -0.045986 0.003868 -0.002999 7 H 0.499992 -0.023029 -0.023028 0.003871 -0.000193 0.000011 8 H -0.023029 0.499882 -0.023028 -0.002996 0.000011 -0.000389 9 H -0.023028 -0.023028 0.499938 -0.002995 0.000010 0.003157 10 C 0.003871 -0.002996 -0.002995 4.929124 0.390093 0.390093 11 H -0.000193 0.000011 0.000010 0.390093 0.499899 -0.023046 12 H 0.000011 -0.000389 0.003157 0.390093 -0.023046 0.499899 13 H 0.000011 0.003158 -0.000390 0.390103 -0.023019 -0.023019 14 C -0.003004 -0.002992 0.003870 -0.045986 -0.002999 0.003868 15 H 0.000011 0.000010 -0.000193 -0.002995 0.003157 0.000010 16 H -0.000390 0.003153 0.000010 -0.002996 -0.000389 0.000011 17 H 0.003166 -0.000390 0.000011 0.003871 0.000011 -0.000193 13 14 15 16 17 1 N -0.028866 0.240801 -0.028862 -0.028843 -0.028870 2 C 0.003870 -0.046041 -0.003003 0.003871 -0.003008 3 H 0.000011 -0.003001 0.003164 0.000011 -0.000390 4 H -0.000193 -0.003004 -0.000391 0.000011 0.003167 5 H 0.000011 0.003873 0.000011 -0.000193 0.000011 6 C -0.002995 -0.046018 0.003870 -0.002992 -0.003004 7 H 0.000011 -0.003004 0.000011 -0.000390 0.003166 8 H 0.003158 -0.002992 0.000010 0.003153 -0.000390 9 H -0.000390 0.003870 -0.000193 0.000010 0.000011 10 C 0.390103 -0.045986 -0.002995 -0.002996 0.003871 11 H -0.023019 -0.002999 0.003157 -0.000389 0.000011 12 H -0.023019 0.003868 0.000010 0.000011 -0.000193 13 H 0.499894 -0.002996 -0.000390 0.003158 0.000011 14 C -0.002996 4.929079 0.390104 0.390098 0.390097 15 H -0.000390 0.390104 0.499938 -0.023028 -0.023028 16 H 0.003158 0.390098 -0.023028 0.499882 -0.023029 17 H 0.000011 0.390097 -0.023028 -0.023029 0.499992 Mulliken atomic charges: 1 1 N -0.396419 2 C -0.195652 3 H 0.181612 4 H 0.181578 5 H 0.181612 6 C -0.195750 7 H 0.181577 8 H 0.181656 9 H 0.181616 10 C -0.195901 11 H 0.181665 12 H 0.181665 13 H 0.181643 14 C -0.195749 15 H 0.181616 16 H 0.181655 17 H 0.181577 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396419 2 C 0.349149 6 C 0.349099 10 C 0.349071 14 C 0.349099 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 N 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 546.8338 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2535 Y= -1.0761 Z= 3.7612 Tot= 3.9203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8316 YY= -25.5989 ZZ= -22.8975 XY= 0.0571 XZ= -0.1985 YZ= -0.8427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0556 YY= -0.8229 ZZ= 1.8785 XY= 0.0571 XZ= -0.1985 YZ= -0.8427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9758 YYY= 16.5011 ZZZ= -58.4030 XYY= 1.9172 XXY= 5.7852 XXZ= -20.2278 XZZ= 1.7751 YZZ= 5.9275 YYZ= -20.0459 XYZ= 0.0447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.4471 YYYY= -178.5192 ZZZZ= -264.7400 XXXY= -0.6475 XXXZ= 2.3303 YYYX= -5.7489 YYYZ= 12.9216 ZZZX= 4.4151 ZZZY= 14.9583 XXYY= -61.7681 XXZZ= -76.3021 YYZZ= -74.5167 XXYZ= 4.5302 YYXZ= 1.4996 ZZXY= 4.0776 N-N= 2.131394920760D+02 E-N=-1.367606694548D+03 KE= 3.180193527110D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 C(13) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 H(1) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP86|FOpt|UB3LYP|6-31G(d,p)|C4H12N1(1+)|LEB09|24-Jan-20 13|0||# opt ub3lyp/6-31g(d,p) nosymm geom=connectivity||nh4plus opt||1 ,1|N,-0.0526984799,-0.2240832045,0.7830638473|C,-1.5615358493,-0.22380 60685,0.7830606424|H,-1.9145516262,-0.7397353833,1.6763917512|H,-1.913 9932262,0.8079965444,0.7832083968|H,-1.914547785,-0.7394799937,-0.1104 192976|C,0.4499754735,0.4874580359,-0.4488309483|H,0.0812638017,1.5135 68246,-0.4388194932|H,1.5402781464,0.4822087068,-0.4399296271|H,0.0810 460352,-0.0334994028,-1.3327651991|C,0.4501907654,-1.6466863723,0.7828 895314|H,0.0815795954,-2.1518602022,1.6761043943|H,0.0815498972,-2.151 6511829,-0.110431226|H,1.5404747617,-1.635699024,0.7828725552|C,0.4499 704753,0.4871517554,2.0151375462|H,0.0809954931,-0.0339970553,2.898940 0723|H,1.5402731448,0.4818583442,2.0062646605|H,0.0813013771,1.5132792 569,2.0053543937||Version=EM64W-G09RevC.01|HF=-214.1812718|S2=0.|S2-1= 0.|S2A=0.|RMSD=1.032e-009|RMSF=1.315e-004|Dipole=0.0001077,-0.0001343, 0.|Quadrupole=-0.7848264,-0.6118177,1.3966441,0.0424811,-0.1475683,-0. 6265177|PG=C01 [X(C4H12N1)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 5 minutes 46.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 23:56:18 2013.