Entering Link 1 = C:\G09W\l1.exe PID= 756. 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\nh4plus612goptlucyb.chk --------------------------------------------- # opt uhf/6-31g(d,p) nosymm geom=connectivity --------------------------------------------- 1/18=20,19=15,38=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=1,116=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; 1/18=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=1,116=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=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 optimisation -------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.05285 -0.22394 0.78306 C -1.55741 -0.22393 0.78306 H -1.86956 -0.74607 1.6859 H -1.86955 0.81902 0.78383 H -1.86956 -0.74474 -0.12054 C 0.44868 0.4854 -0.44535 H 0.06112 1.50168 -0.39907 H 1.53603 0.45868 -0.39918 H 0.06104 -0.06267 -1.30241 C 0.44866 -1.64245 0.78297 H 0.06097 -2.11067 1.6861 H 0.06115 -2.11049 -0.12034 H 1.53601 -1.58911 0.78309 C 0.44867 0.48523 2.01158 H 0.06118 -0.06305 2.86856 H 1.53603 0.45867 1.96531 H 0.06097 1.50147 1.96551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5046 estimate D2E/DX2 ! ! R2 R(1,6) 1.5046 estimate D2E/DX2 ! ! R3 R(1,10) 1.5046 estimate D2E/DX2 ! ! R4 R(1,14) 1.5046 estimate D2E/DX2 ! ! R5 R(2,3) 1.0887 estimate D2E/DX2 ! ! R6 R(2,4) 1.0887 estimate D2E/DX2 ! ! R7 R(2,5) 1.0887 estimate D2E/DX2 ! ! R8 R(6,7) 1.0887 estimate D2E/DX2 ! ! R9 R(6,8) 1.0887 estimate D2E/DX2 ! ! R10 R(6,9) 1.0887 estimate D2E/DX2 ! ! R11 R(10,11) 1.0887 estimate D2E/DX2 ! ! R12 R(10,12) 1.0887 estimate D2E/DX2 ! ! R13 R(10,13) 1.0887 estimate D2E/DX2 ! ! R14 R(14,15) 1.0887 estimate D2E/DX2 ! ! R15 R(14,16) 1.0887 estimate D2E/DX2 ! ! R16 R(14,17) 1.0887 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4713 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) 106.6623 estimate D2E/DX2 ! ! A8 A(1,2,4) 106.6623 estimate D2E/DX2 ! ! A9 A(1,2,5) 106.6623 estimate D2E/DX2 ! ! A10 A(3,2,4) 112.1281 estimate D2E/DX2 ! ! A11 A(3,2,5) 112.1281 estimate D2E/DX2 ! ! A12 A(4,2,5) 112.1281 estimate D2E/DX2 ! ! A13 A(1,6,7) 106.6626 estimate D2E/DX2 ! ! A14 A(1,6,8) 106.6624 estimate D2E/DX2 ! ! A15 A(1,6,9) 106.6621 estimate D2E/DX2 ! ! A16 A(7,6,8) 112.1282 estimate D2E/DX2 ! ! A17 A(7,6,9) 112.1281 estimate D2E/DX2 ! ! A18 A(8,6,9) 112.128 estimate D2E/DX2 ! ! A19 A(1,10,11) 106.6621 estimate D2E/DX2 ! ! A20 A(1,10,12) 106.6625 estimate D2E/DX2 ! ! A21 A(1,10,13) 106.6624 estimate D2E/DX2 ! ! A22 A(11,10,12) 112.1281 estimate D2E/DX2 ! ! A23 A(11,10,13) 112.128 estimate D2E/DX2 ! ! A24 A(12,10,13) 112.1281 estimate D2E/DX2 ! ! A25 A(1,14,15) 106.6625 estimate D2E/DX2 ! ! A26 A(1,14,16) 106.6623 estimate D2E/DX2 ! ! A27 A(1,14,17) 106.6621 estimate D2E/DX2 ! ! A28 A(15,14,16) 112.1281 estimate D2E/DX2 ! ! A29 A(15,14,17) 112.1281 estimate D2E/DX2 ! ! A30 A(16,14,17) 112.1281 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9619 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0381 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9619 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9619 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.9619 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0381 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0381 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.9618 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.9619 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0022 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -179.9976 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -59.9978 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -179.9978 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -59.9975 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 60.0022 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -59.9978 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 60.0024 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -179.9978 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -59.9939 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 60.0061 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -179.9938 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -179.9939 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -59.994 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0062 estimate D2E/DX2 ! ! D25 D(14,1,10,11) 60.0061 estimate D2E/DX2 ! ! D26 D(14,1,10,12) -179.9939 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -59.9937 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0072 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -179.9926 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -59.9927 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -179.9928 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -59.9926 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 60.0072 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -59.9928 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 60.0073 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -179.9928 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.557408 -0.223931 0.783063 3 1 0 -1.869563 -0.746065 1.685899 4 1 0 -1.869553 0.819018 0.783828 5 1 0 -1.869562 -0.744741 -0.120539 6 6 0 0.448676 0.485397 -0.445354 7 1 0 0.061117 1.501681 -0.399067 8 1 0 1.536027 0.458675 -0.399175 9 1 0 0.061039 -0.062671 -1.302406 10 6 0 0.448663 -1.642454 0.782968 11 1 0 0.060968 -2.110666 1.686100 12 1 0 0.061153 -2.110486 -0.120338 13 1 0 1.536014 -1.589111 0.783086 14 6 0 0.448674 0.485230 2.011580 15 1 0 0.061180 -0.063048 2.868562 16 1 0 1.536025 0.458668 1.965309 17 1 0 0.060971 1.501469 1.965509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504559 0.000000 3 H 2.094797 1.088659 0.000000 4 H 2.094797 1.088659 1.806438 0.000000 5 H 2.094798 1.088660 1.806438 1.806439 0.000000 6 C 1.504559 2.456935 3.381268 2.645067 2.644423 7 H 2.094801 2.644767 3.623116 2.364901 2.975149 8 H 2.094798 3.381269 4.170968 3.623164 3.622690 9 H 2.094794 2.644722 3.622736 2.976060 2.364159 10 C 1.504558 2.456935 2.644422 3.381268 2.645067 11 H 2.094794 2.644690 2.364125 3.622714 2.976011 12 H 2.094800 2.644799 2.975198 3.623139 2.364935 13 H 2.094798 3.381268 3.622672 4.170968 3.623182 14 C 1.504559 2.456935 2.645067 2.644422 3.381269 15 H 2.094801 2.644809 2.364947 2.975212 3.623147 16 H 2.094798 3.381268 3.623187 3.622666 4.170968 17 H 2.094795 2.644680 2.975996 2.364113 3.622708 6 7 8 9 10 6 C 0.000000 7 H 1.088659 0.000000 8 H 1.088659 1.806439 0.000000 9 H 1.088659 1.806438 1.806438 0.000000 10 C 2.456934 3.381270 2.644724 2.644759 0.000000 11 H 3.381266 4.170968 3.622939 3.622907 1.088658 12 H 2.644696 3.622905 2.975499 2.364494 1.088660 13 H 2.644797 3.622955 2.364565 2.975710 1.088659 14 C 2.456934 2.644729 2.644765 3.381266 2.456934 15 H 3.381270 3.622951 3.622910 4.170968 2.644687 16 H 2.644681 2.975484 2.364484 3.622891 2.644806 17 H 2.644802 2.364576 2.975725 3.622955 3.381266 11 12 13 14 15 11 H 0.000000 12 H 1.806438 0.000000 13 H 1.806437 1.806439 0.000000 14 C 2.644793 3.381270 2.644692 0.000000 15 H 2.364520 3.622917 2.975435 1.088659 0.000000 16 H 2.975774 3.622944 2.364540 1.088659 1.806439 17 H 3.622925 4.170968 3.622922 1.088659 1.806438 16 17 16 H 0.000000 17 H 1.806438 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): 4.6873159 4.6873153 4.6873143 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 214.5104003117 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= 205 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= 205 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(UHF) = -212.699849797 A.U. after 11 cycles Convg = 0.1805D-08 -V/T = 2.0016 = 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 -- -15.87127 -11.45906 -11.45906 -11.45906 -11.45903 Alpha occ. eigenvalues -- -1.51237 -1.17712 -1.17712 -1.17712 -1.01958 Alpha occ. eigenvalues -- -0.87118 -0.87118 -0.87118 -0.78763 -0.78763 Alpha occ. eigenvalues -- -0.73738 -0.73738 -0.73738 -0.71977 -0.71977 Alpha occ. eigenvalues -- -0.71977 Alpha virt. eigenvalues -- 0.00618 0.08266 0.08266 0.08266 0.10421 Alpha virt. eigenvalues -- 0.13153 0.13153 0.13153 0.15150 0.15150 Alpha virt. eigenvalues -- 0.16960 0.16960 0.16960 0.20338 0.20338 Alpha virt. eigenvalues -- 0.20338 0.48967 0.48967 0.51647 0.51647 Alpha virt. eigenvalues -- 0.51647 0.63425 0.65058 0.65058 0.65059 Alpha virt. eigenvalues -- 0.82951 0.82951 0.82951 0.84188 0.84188 Alpha virt. eigenvalues -- 0.84188 0.92621 0.93150 0.93150 0.93150 Alpha virt. eigenvalues -- 0.96653 0.98468 0.98468 0.98468 0.99652 Alpha virt. eigenvalues -- 0.99652 1.03281 1.03281 1.03281 1.29067 Alpha virt. eigenvalues -- 1.29067 1.55503 1.55503 1.55503 1.59497 Alpha virt. eigenvalues -- 1.59497 1.59497 1.86463 1.94410 1.94410 Alpha virt. eigenvalues -- 1.94410 1.97557 1.97557 2.02805 2.02806 Alpha virt. eigenvalues -- 2.02806 2.11102 2.11102 2.11102 2.12904 Alpha virt. eigenvalues -- 2.17536 2.17536 2.17536 2.20503 2.20503 Alpha virt. eigenvalues -- 2.20503 2.21524 2.21524 2.23541 2.42556 Alpha virt. eigenvalues -- 2.42556 2.42556 2.56470 2.56470 2.56470 Alpha virt. eigenvalues -- 2.73514 2.73514 2.73514 2.74741 2.77384 Alpha virt. eigenvalues -- 2.77384 2.80062 2.80062 2.80062 2.98248 Alpha virt. eigenvalues -- 2.98248 2.98248 3.06492 3.06492 3.09789 Alpha virt. eigenvalues -- 3.09789 3.09789 3.34044 3.41634 3.41634 Alpha virt. eigenvalues -- 3.41634 3.57155 3.57155 3.57155 3.62064 Alpha virt. eigenvalues -- 3.62064 3.62064 3.68071 3.68071 4.40591 Alpha virt. eigenvalues -- 4.74865 4.75087 4.75087 4.75087 Beta occ. eigenvalues -- -15.87127 -11.45906 -11.45906 -11.45906 -11.45903 Beta occ. eigenvalues -- -1.51237 -1.17712 -1.17712 -1.17712 -1.01958 Beta occ. eigenvalues -- -0.87118 -0.87118 -0.87118 -0.78763 -0.78763 Beta occ. eigenvalues -- -0.73738 -0.73738 -0.73738 -0.71977 -0.71977 Beta occ. eigenvalues -- -0.71977 Beta virt. eigenvalues -- 0.00618 0.08266 0.08266 0.08266 0.10421 Beta virt. eigenvalues -- 0.13153 0.13153 0.13153 0.15150 0.15150 Beta virt. eigenvalues -- 0.16960 0.16960 0.16960 0.20338 0.20338 Beta virt. eigenvalues -- 0.20338 0.48967 0.48967 0.51647 0.51647 Beta virt. eigenvalues -- 0.51647 0.63425 0.65058 0.65058 0.65059 Beta virt. eigenvalues -- 0.82951 0.82951 0.82951 0.84188 0.84188 Beta virt. eigenvalues -- 0.84188 0.92621 0.93150 0.93150 0.93150 Beta virt. eigenvalues -- 0.96653 0.98468 0.98468 0.98468 0.99652 Beta virt. eigenvalues -- 0.99652 1.03281 1.03281 1.03281 1.29067 Beta virt. eigenvalues -- 1.29067 1.55503 1.55503 1.55503 1.59497 Beta virt. eigenvalues -- 1.59497 1.59497 1.86463 1.94410 1.94410 Beta virt. eigenvalues -- 1.94410 1.97557 1.97557 2.02805 2.02806 Beta virt. eigenvalues -- 2.02806 2.11102 2.11102 2.11102 2.12904 Beta virt. eigenvalues -- 2.17536 2.17536 2.17536 2.20503 2.20503 Beta virt. eigenvalues -- 2.20503 2.21524 2.21524 2.23541 2.42556 Beta virt. eigenvalues -- 2.42556 2.42556 2.56470 2.56470 2.56470 Beta virt. eigenvalues -- 2.73514 2.73514 2.73514 2.74741 2.77384 Beta virt. eigenvalues -- 2.77384 2.80062 2.80062 2.80062 2.98248 Beta virt. eigenvalues -- 2.98248 2.98248 3.06492 3.06492 3.09789 Beta virt. eigenvalues -- 3.09789 3.09789 3.34044 3.41634 3.41634 Beta virt. eigenvalues -- 3.41634 3.57155 3.57155 3.57155 3.62064 Beta virt. eigenvalues -- 3.62064 3.62064 3.68071 3.68071 4.40591 Beta virt. eigenvalues -- 4.74865 4.75087 4.75087 4.75087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.310669 0.178884 -0.035743 -0.035743 -0.035743 0.178884 2 C 0.178884 4.927956 0.409959 0.409959 0.409959 -0.051762 3 H -0.035743 0.409959 0.475896 -0.019777 -0.019777 0.003646 4 H -0.035743 0.409959 -0.019777 0.475896 -0.019776 -0.003739 5 H -0.035743 0.409959 -0.019777 -0.019776 0.475896 -0.003742 6 C 0.178884 -0.051762 0.003646 -0.003739 -0.003742 4.927956 7 H -0.035743 -0.003738 -0.000028 0.002068 -0.000185 0.409958 8 H -0.035743 0.003646 -0.000129 -0.000028 -0.000028 0.409959 9 H -0.035744 -0.003743 -0.000028 -0.000184 0.002069 0.409960 10 C 0.178884 -0.051761 -0.003743 0.003646 -0.003738 -0.051762 11 H -0.035744 -0.003743 0.002069 -0.000028 -0.000184 0.003646 12 H -0.035743 -0.003738 -0.000185 -0.000028 0.002068 -0.003741 13 H -0.035743 0.003646 -0.000028 -0.000129 -0.000028 -0.003740 14 C 0.178884 -0.051762 -0.003738 -0.003743 0.003646 -0.051762 15 H -0.035743 -0.003738 0.002068 -0.000185 -0.000028 0.003646 16 H -0.035743 0.003646 -0.000028 -0.000028 -0.000129 -0.003741 17 H -0.035743 -0.003743 -0.000184 0.002069 -0.000028 -0.003740 7 8 9 10 11 12 1 N -0.035743 -0.035743 -0.035744 0.178884 -0.035744 -0.035743 2 C -0.003738 0.003646 -0.003743 -0.051761 -0.003743 -0.003738 3 H -0.000028 -0.000129 -0.000028 -0.003743 0.002069 -0.000185 4 H 0.002068 -0.000028 -0.000184 0.003646 -0.000028 -0.000028 5 H -0.000185 -0.000028 0.002069 -0.003738 -0.000184 0.002068 6 C 0.409958 0.409959 0.409960 -0.051762 0.003646 -0.003741 7 H 0.475893 -0.019777 -0.019777 0.003646 -0.000129 -0.000028 8 H -0.019777 0.475896 -0.019776 -0.003741 -0.000028 -0.000185 9 H -0.019777 -0.019776 0.475899 -0.003741 -0.000028 0.002068 10 C 0.003646 -0.003741 -0.003741 4.927956 0.409960 0.409958 11 H -0.000129 -0.000028 -0.000028 0.409960 0.475899 -0.019776 12 H -0.000028 -0.000185 0.002068 0.409958 -0.019776 0.475894 13 H -0.000028 0.002068 -0.000185 0.409959 -0.019776 -0.019777 14 C -0.003741 -0.003740 0.003646 -0.051762 -0.003740 0.003646 15 H -0.000028 -0.000028 -0.000129 -0.003741 0.002068 -0.000028 16 H -0.000185 0.002068 -0.000028 -0.003740 -0.000184 -0.000028 17 H 0.002068 -0.000185 -0.000028 0.003646 -0.000028 -0.000129 13 14 15 16 17 1 N -0.035743 0.178884 -0.035743 -0.035743 -0.035743 2 C 0.003646 -0.051762 -0.003738 0.003646 -0.003743 3 H -0.000028 -0.003738 0.002068 -0.000028 -0.000184 4 H -0.000129 -0.003743 -0.000185 -0.000028 0.002069 5 H -0.000028 0.003646 -0.000028 -0.000129 -0.000028 6 C -0.003740 -0.051762 0.003646 -0.003741 -0.003740 7 H -0.000028 -0.003741 -0.000028 -0.000185 0.002068 8 H 0.002068 -0.003740 -0.000028 0.002068 -0.000185 9 H -0.000185 0.003646 -0.000129 -0.000028 -0.000028 10 C 0.409959 -0.051762 -0.003741 -0.003740 0.003646 11 H -0.019776 -0.003740 0.002068 -0.000184 -0.000028 12 H -0.019777 0.003646 -0.000028 -0.000028 -0.000129 13 H 0.475896 -0.003741 -0.000185 0.002068 -0.000028 14 C -0.003741 4.927956 0.409958 0.409959 0.409960 15 H -0.000185 0.409958 0.475893 -0.019777 -0.019777 16 H 0.002068 0.409959 -0.019777 0.475896 -0.019776 17 H -0.000028 0.409960 -0.019777 -0.019776 0.475899 Mulliken atomic charges: 1 1 N -0.597286 2 C -0.169926 3 H 0.189749 4 H 0.189749 5 H 0.189750 6 C -0.169927 7 H 0.189752 8 H 0.189749 9 H 0.189747 10 C -0.169927 11 H 0.189747 12 H 0.189752 13 H 0.189750 14 C -0.169927 15 H 0.189752 16 H 0.189749 17 H 0.189747 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.597286 2 C 0.399322 6 C 0.399321 10 C 0.399322 14 C 0.399322 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): = 541.2695 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= -26.5747 YY= -26.3473 ZZ= -23.6429 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0531 YY= -0.8256 ZZ= 1.8788 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2928 YYY= 17.8635 ZZZ= -60.1563 XYY= 1.3533 XXY= 5.9513 XXZ= -20.8097 XZZ= 1.2105 YZZ= 5.2394 YYZ= -20.6297 XYZ= 0.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.4892 YYYY= -181.2732 ZZZZ= -269.2570 XXXY= -0.9611 XXXZ= 3.3616 YYYX= -5.4551 YYYZ= 13.9869 ZZZX= 3.0925 ZZZY= 13.3418 XXYY= -62.3561 XXZZ= -77.3189 YYZZ= -75.2064 XXYZ= 4.6601 YYXZ= 1.0547 ZZXY= 4.2689 N-N= 2.145104003117D+02 E-N=-1.371185310456D+03 KE= 3.185476729395D+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 0.000000230 0.000000538 0.000000369 2 6 0.013588537 -0.000000663 -0.000000599 3 1 -0.004843115 0.004445777 -0.007678360 4 1 -0.004843209 -0.008872711 -0.000011037 5 1 -0.004842951 0.004427163 0.007689847 6 6 -0.004529522 -0.006405340 0.011094779 7 1 0.005795395 -0.005110074 -0.006515851 8 1 -0.006751155 0.003763307 -0.006514787 9 1 0.005798687 0.008198494 0.001169277 10 6 -0.004529522 0.012811029 -0.000001389 11 1 0.005799302 -0.003086495 -0.007683737 12 1 0.005794829 -0.003088066 0.007684543 13 1 -0.006750768 -0.007523488 -0.000002776 14 6 -0.004529561 -0.006406539 -0.011094500 15 1 0.005794420 0.008198899 -0.001167675 16 1 -0.006751201 0.003759287 0.006517281 17 1 0.005799605 -0.005111117 0.006514614 ------------------------------------------------------------------- Cartesian Forces: Max 0.013588537 RMS 0.006206822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008251462 RMS 0.005028656 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 --- 0.00309 0.00309 0.00309 0.00309 0.04798 Eigenvalues --- 0.04798 0.04798 0.06282 0.06282 0.06282 Eigenvalues --- 0.06282 0.06282 0.06282 0.06282 0.06282 Eigenvalues --- 0.14418 0.14418 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 0.31904 Eigenvalues --- 0.31904 0.31904 0.31904 0.34968 0.34968 Eigenvalues --- 0.34968 0.34968 0.34968 0.34968 0.34968 Eigenvalues --- 0.34968 0.34968 0.34968 0.34968 0.34968 RFO step: Lambda=-1.02887654D-02 EMin= 3.08659968D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03882627 RMS(Int)= 0.00133185 Iteration 2 RMS(Cart)= 0.00113402 RMS(Int)= 0.00073012 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00073011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84320 0.00094 0.00000 0.00286 0.00286 2.84606 R2 2.84320 0.00094 0.00000 0.00286 0.00286 2.84606 R3 2.84320 0.00094 0.00000 0.00286 0.00286 2.84606 R4 2.84321 0.00094 0.00000 0.00286 0.00286 2.84606 R5 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R6 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R7 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R8 2.05727 -0.00711 0.00000 -0.01975 -0.01975 2.03751 R9 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R10 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R11 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R12 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R13 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R14 2.05727 -0.00711 0.00000 -0.01975 -0.01975 2.03751 R15 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 R16 2.05727 -0.00711 0.00000 -0.01976 -0.01976 2.03751 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.86161 0.00825 0.00000 0.04845 0.04710 1.90871 A8 1.86161 0.00825 0.00000 0.04845 0.04710 1.90871 A9 1.86161 0.00825 0.00000 0.04845 0.04710 1.90871 A10 1.95700 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A11 1.95700 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A12 1.95701 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A13 1.86161 0.00825 0.00000 0.04844 0.04709 1.90870 A14 1.86161 0.00825 0.00000 0.04845 0.04710 1.90871 A15 1.86160 0.00825 0.00000 0.04846 0.04711 1.90871 A16 1.95701 -0.00734 0.00000 -0.04310 -0.04445 1.91256 A17 1.95700 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A18 1.95700 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A19 1.86161 0.00825 0.00000 0.04846 0.04711 1.90871 A20 1.86161 0.00825 0.00000 0.04844 0.04709 1.90871 A21 1.86161 0.00825 0.00000 0.04845 0.04710 1.90871 A22 1.95700 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A23 1.95700 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A24 1.95701 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A25 1.86161 0.00825 0.00000 0.04844 0.04709 1.90870 A26 1.86161 0.00825 0.00000 0.04845 0.04710 1.90871 A27 1.86161 0.00825 0.00000 0.04845 0.04711 1.90871 A28 1.95701 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A29 1.95700 -0.00734 0.00000 -0.04310 -0.04445 1.91255 A30 1.95700 -0.00734 0.00000 -0.04310 -0.04445 1.91255 D1 3.14093 0.00000 0.00000 0.00022 0.00022 3.14115 D2 -1.04786 0.00000 0.00000 0.00022 0.00022 -1.04764 D3 1.04653 0.00000 0.00000 0.00022 0.00022 1.04675 D4 1.04653 0.00000 0.00000 0.00022 0.00022 1.04675 D5 3.14093 0.00000 0.00000 0.00022 0.00022 3.14115 D6 -1.04786 0.00000 0.00000 0.00022 0.00022 -1.04764 D7 -1.04786 0.00000 0.00000 0.00022 0.00022 -1.04764 D8 1.04653 0.00000 0.00000 0.00022 0.00022 1.04675 D9 3.14093 0.00000 0.00000 0.00022 0.00022 3.14115 D10 1.04724 0.00000 0.00000 -0.00004 -0.00004 1.04720 D11 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D12 -1.04716 0.00000 0.00000 -0.00004 -0.00004 -1.04720 D13 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D14 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04720 D15 1.04724 0.00000 0.00000 -0.00004 -0.00004 1.04720 D16 -1.04716 0.00000 0.00000 -0.00004 -0.00004 -1.04720 D17 1.04724 0.00000 0.00000 -0.00004 -0.00004 1.04720 D18 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D19 -1.04709 0.00000 0.00000 -0.00006 -0.00006 -1.04715 D20 1.04730 0.00000 0.00000 -0.00006 -0.00006 1.04724 D21 -3.14148 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D22 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D23 -1.04709 0.00000 0.00000 -0.00006 -0.00006 -1.04715 D24 1.04731 0.00000 0.00000 -0.00006 -0.00006 1.04724 D25 1.04730 0.00000 0.00000 -0.00006 -0.00006 1.04724 D26 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D27 -1.04709 0.00000 0.00000 -0.00007 -0.00007 -1.04715 D28 1.04732 0.00000 0.00000 -0.00007 -0.00007 1.04726 D29 -3.14146 0.00000 0.00000 -0.00007 -0.00007 -3.14154 D30 -1.04707 0.00000 0.00000 -0.00007 -0.00007 -1.04714 D31 -3.14147 0.00000 0.00000 -0.00007 -0.00007 -3.14154 D32 -1.04707 0.00000 0.00000 -0.00007 -0.00007 -1.04714 D33 1.04732 0.00000 0.00000 -0.00007 -0.00007 1.04726 D34 -1.04707 0.00000 0.00000 -0.00007 -0.00007 -1.04714 D35 1.04733 0.00000 0.00000 -0.00007 -0.00007 1.04725 D36 -3.14147 0.00000 0.00000 -0.00007 -0.00007 -3.14154 Item Value Threshold Converged? Maximum Force 0.008251 0.000450 NO RMS Force 0.005029 0.000300 NO Maximum Displacement 0.099582 0.001800 NO RMS Displacement 0.038612 0.001200 NO Predicted change in Energy=-5.423851D-03 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 -1.558919 -0.223934 0.783062 3 1 0 -1.916367 -0.733018 1.663738 4 1 0 -1.916361 0.793298 0.783604 5 1 0 -1.916365 -0.732078 -0.098157 6 6 0 0.449179 0.486134 -0.446575 7 1 0 0.088803 1.502329 -0.444685 8 1 0 1.527382 0.485091 -0.444778 9 1 0 0.088801 -0.023436 -1.325773 10 6 0 0.449169 -1.643878 0.782941 11 1 0 0.088753 -2.150511 1.663819 12 1 0 0.088825 -2.150325 -0.098075 13 1 0 1.527372 -1.641808 0.782988 14 6 0 0.449176 0.485920 2.012828 15 1 0 0.088839 -0.023845 2.891932 16 1 0 1.527378 0.484929 2.011004 17 1 0 0.088755 1.502097 2.011152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506071 0.000000 3 H 2.123075 1.078205 0.000000 4 H 2.123075 1.078204 1.761895 0.000000 5 H 2.123075 1.078205 1.761895 1.761895 0.000000 6 C 1.506071 2.459403 3.396404 2.683928 2.683511 7 H 2.123073 2.683717 3.669187 2.456034 3.022145 8 H 2.123075 3.396404 4.217705 3.669233 3.668928 9 H 2.123077 2.683722 3.668975 3.022779 2.455586 10 C 1.506070 2.459403 2.683511 3.396404 2.683927 11 H 2.123077 2.683702 2.455564 3.668960 3.022748 12 H 2.123073 2.683738 3.022175 3.669202 2.456056 13 H 2.123075 3.396404 3.668918 4.217705 3.669243 14 C 1.506071 2.459403 2.683928 2.683512 3.396404 15 H 2.123073 2.683743 2.456062 3.022184 3.669206 16 H 2.123075 3.396404 3.669247 3.668915 4.217705 17 H 2.123077 2.683695 3.022739 2.455557 3.668955 6 7 8 9 10 6 C 0.000000 7 H 1.078206 0.000000 8 H 1.078204 1.761897 0.000000 9 H 1.078203 1.761895 1.761893 0.000000 10 C 2.459403 3.396403 2.683719 2.683724 0.000000 11 H 3.396405 4.217705 3.669091 3.669074 1.078203 12 H 2.683696 3.669063 3.022427 2.455789 1.078206 13 H 2.683740 3.669095 2.455831 3.022496 1.078205 14 C 2.459403 2.683715 2.683720 3.396405 2.459403 15 H 3.396403 3.669091 3.669067 4.217705 2.683690 16 H 2.683693 3.022418 2.455782 3.669062 2.683746 17 H 2.683749 2.455837 3.022505 3.669103 3.396405 11 12 13 14 15 11 H 0.000000 12 H 1.761895 0.000000 13 H 1.761893 1.761897 0.000000 14 C 2.683743 3.396403 2.683699 0.000000 15 H 2.455803 3.669069 3.022388 1.078206 0.000000 16 H 3.022536 3.669089 2.455816 1.078204 1.761897 17 H 3.669085 4.217705 3.669079 1.078203 1.761895 16 17 16 H 0.000000 17 H 1.761893 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. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6396672 4.6396671 4.6396669 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 213.8959002272 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= 205 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= 205 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. DSYEVD returned Info= 203 IAlg= 4 N= 135 NDim= 135 NE2= 248119 trying DSYEV. DSYEVD returned Info= 203 IAlg= 4 N= 135 NDim= 135 NE2= 248119 trying DSYEV. DSYEVD returned Info= 271 IAlg= 4 N= 135 NDim= 135 NE2= 248119 trying DSYEV. DSYEVD returned Info= 271 IAlg= 4 N= 135 NDim= 135 NE2= 248119 trying DSYEV. SCF Done: E(UHF) = -212.703795456 A.U. after 9 cycles Convg = 0.4710D-08 -V/T = 2.0011 = 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 -0.000000068 0.000000076 0.000000073 2 6 0.004335369 -0.000000357 -0.000000051 3 1 0.001069856 -0.000849724 0.001475117 4 1 0.001069870 0.001702436 -0.000001691 5 1 0.001069844 -0.000852644 -0.001473445 6 6 -0.001445183 -0.002041100 0.003541231 7 1 -0.001158950 0.000913757 0.001364610 8 1 0.001248417 -0.000787684 0.001365179 9 1 -0.001159302 -0.001639832 -0.000109607 10 6 -0.001444775 0.004087421 -0.000002821 11 1 -0.001159063 0.000725053 0.001475054 12 1 -0.001159170 0.000724886 -0.001473617 13 1 0.001248343 0.001576071 -0.000000592 14 6 -0.001445410 -0.002046127 -0.003538396 15 1 -0.001159224 -0.001638504 0.000109020 16 1 0.001248451 -0.000788641 -0.001364658 17 1 -0.001159005 0.000914912 -0.001365404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004335369 RMS 0.001557354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007544983 RMS 0.001939441 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.95D-03 DEPred=-5.42D-03 R= 7.27D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0388D-01 Trust test= 7.27D-01 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00309 0.00309 0.00309 0.04798 Eigenvalues --- 0.04798 0.04798 0.05787 0.05787 0.05787 Eigenvalues --- 0.05787 0.05787 0.05787 0.05787 0.05787 Eigenvalues --- 0.14418 0.14418 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17847 0.31904 Eigenvalues --- 0.31904 0.31904 0.32052 0.34968 0.34968 Eigenvalues --- 0.34968 0.34968 0.34968 0.34968 0.34968 Eigenvalues --- 0.34968 0.34968 0.34968 0.34968 0.39916 RFO step: Lambda=-4.54043405D-04 EMin= 3.08659976D-03 Quartic linear search produced a step of -0.18129. Iteration 1 RMS(Cart)= 0.01261198 RMS(Int)= 0.00011156 Iteration 2 RMS(Cart)= 0.00002674 RMS(Int)= 0.00010950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84606 -0.00754 -0.00052 -0.01868 -0.01920 2.82686 R2 2.84606 -0.00754 -0.00052 -0.01868 -0.01920 2.82686 R3 2.84606 -0.00754 -0.00052 -0.01868 -0.01920 2.82686 R4 2.84606 -0.00754 -0.00052 -0.01868 -0.01920 2.82686 R5 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R6 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R7 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R8 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R9 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R10 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R11 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R12 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R13 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R14 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R15 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 R16 2.03751 0.00125 0.00358 -0.00153 0.00205 2.03956 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A8 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A9 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A10 1.91255 0.00160 0.00806 -0.00211 0.00615 1.91871 A11 1.91255 0.00160 0.00806 -0.00211 0.00615 1.91871 A12 1.91255 0.00160 0.00806 -0.00211 0.00615 1.91871 A13 1.90870 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A14 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A15 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A16 1.91256 0.00160 0.00806 -0.00211 0.00615 1.91871 A17 1.91255 0.00160 0.00806 -0.00211 0.00615 1.91871 A18 1.91255 0.00160 0.00806 -0.00211 0.00616 1.91871 A19 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A20 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A21 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A22 1.91255 0.00160 0.00806 -0.00211 0.00615 1.91871 A23 1.91255 0.00160 0.00806 -0.00211 0.00616 1.91871 A24 1.91255 0.00160 0.00806 -0.00211 0.00615 1.91871 A25 1.90870 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A26 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A27 1.90871 -0.00161 -0.00854 0.00212 -0.00622 1.90249 A28 1.91255 0.00160 0.00806 -0.00211 0.00615 1.91871 A29 1.91255 0.00160 0.00806 -0.00211 0.00615 1.91871 A30 1.91255 0.00160 0.00806 -0.00211 0.00616 1.91871 D1 3.14115 0.00000 -0.00004 0.00043 0.00039 3.14153 D2 -1.04764 0.00000 -0.00004 0.00043 0.00039 -1.04726 D3 1.04675 0.00000 -0.00004 0.00043 0.00039 1.04714 D4 1.04675 0.00000 -0.00004 0.00043 0.00039 1.04714 D5 3.14115 0.00000 -0.00004 0.00043 0.00039 3.14153 D6 -1.04764 0.00000 -0.00004 0.00043 0.00039 -1.04726 D7 -1.04764 0.00000 -0.00004 0.00043 0.00039 -1.04726 D8 1.04675 0.00000 -0.00004 0.00043 0.00039 1.04714 D9 3.14115 0.00000 -0.00004 0.00043 0.00039 3.14153 D10 1.04720 0.00000 0.00001 -0.00006 -0.00005 1.04715 D11 -3.14159 0.00000 0.00001 -0.00006 -0.00005 3.14154 D12 -1.04720 0.00000 0.00001 -0.00006 -0.00005 -1.04724 D13 -3.14159 0.00000 0.00001 -0.00006 -0.00005 3.14155 D14 -1.04720 0.00000 0.00001 -0.00006 -0.00005 -1.04725 D15 1.04720 0.00000 0.00001 -0.00006 -0.00005 1.04715 D16 -1.04720 0.00000 0.00001 -0.00006 -0.00005 -1.04724 D17 1.04720 0.00000 0.00001 -0.00006 -0.00005 1.04715 D18 -3.14159 0.00000 0.00001 -0.00006 -0.00005 3.14155 D19 -1.04715 0.00000 0.00001 -0.00010 -0.00009 -1.04724 D20 1.04724 0.00000 0.00001 -0.00010 -0.00009 1.04715 D21 -3.14155 0.00000 0.00001 -0.00010 -0.00009 3.14155 D22 -3.14155 0.00000 0.00001 -0.00010 -0.00009 3.14155 D23 -1.04715 0.00000 0.00001 -0.00010 -0.00009 -1.04724 D24 1.04724 0.00000 0.00001 -0.00010 -0.00009 1.04715 D25 1.04724 0.00000 0.00001 -0.00010 -0.00009 1.04715 D26 -3.14155 0.00000 0.00001 -0.00010 -0.00009 3.14155 D27 -1.04715 0.00000 0.00001 -0.00010 -0.00009 -1.04724 D28 1.04726 0.00000 0.00001 -0.00012 -0.00010 1.04715 D29 -3.14154 0.00000 0.00001 -0.00012 -0.00010 3.14155 D30 -1.04714 0.00000 0.00001 -0.00012 -0.00010 -1.04724 D31 -3.14154 0.00000 0.00001 -0.00012 -0.00010 3.14155 D32 -1.04714 0.00000 0.00001 -0.00012 -0.00010 -1.04724 D33 1.04726 0.00000 0.00001 -0.00012 -0.00010 1.04715 D34 -1.04714 0.00000 0.00001 -0.00012 -0.00010 -1.04724 D35 1.04725 0.00000 0.00001 -0.00012 -0.00010 1.04715 D36 -3.14154 0.00000 0.00001 -0.00012 -0.00010 3.14155 Item Value Threshold Converged? Maximum Force 0.007545 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.030804 0.001800 NO RMS Displacement 0.012635 0.001200 NO Predicted change in Energy=-4.176561D-04 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 1.767489 0.000000 5 H 2.110480 1.079289 1.767489 1.767489 0.000000 6 C 1.495910 2.442811 3.378259 2.663671 2.663615 7 H 2.110480 2.663620 3.647999 2.427590 3.002786 8 H 2.110480 3.378259 4.195074 3.648010 3.647993 9 H 2.110481 2.663666 3.648004 3.002940 2.427579 10 C 1.495910 2.442811 2.663615 3.378259 2.663671 11 H 2.110481 2.663666 2.427579 3.648003 3.002939 12 H 2.110480 2.663621 3.002787 3.648000 2.427591 13 H 2.110480 3.378259 3.647993 4.195074 3.648010 14 C 1.495910 2.442811 2.663671 2.663615 3.378259 15 H 2.110480 2.663621 2.427591 3.002787 3.648000 16 H 2.110480 3.378259 3.648010 3.647992 4.195074 17 H 2.110481 2.663665 3.002939 2.427578 3.648003 6 7 8 9 10 6 C 0.000000 7 H 1.079290 0.000000 8 H 1.079289 1.767490 0.000000 9 H 1.079289 1.767489 1.767488 0.000000 10 C 2.442811 3.378259 2.663666 2.663622 0.000000 11 H 3.378259 4.195074 3.648006 3.647997 1.079289 12 H 2.663664 3.648005 3.002929 2.427584 1.079290 13 H 2.663621 3.647997 2.427585 3.002796 1.079289 14 C 2.442811 2.663664 2.663621 3.378259 2.442811 15 H 3.378259 3.648005 3.647997 4.195074 2.663664 16 H 2.663665 3.002929 2.427584 3.648005 2.663621 17 H 2.663623 2.427585 3.002796 3.647998 3.378259 11 12 13 14 15 11 H 0.000000 12 H 1.767489 0.000000 13 H 1.767489 1.767490 0.000000 14 C 2.663623 3.378259 2.663665 0.000000 15 H 2.427584 3.648005 3.002928 1.079290 0.000000 16 H 3.002797 3.647997 2.427585 1.079289 1.767490 17 H 3.647998 4.195074 3.648006 1.079289 1.767489 16 17 16 H 0.000000 17 H 1.767489 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): 4.7003373 4.7003373 4.7003372 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 215.0326366196 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= 205 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= 205 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(UHF) = -212.704221085 A.U. after 8 cycles Convg = 0.6584D-08 -V/T = 2.0008 = 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 -0.000000020 0.000000023 0.000000025 2 6 0.000542067 -0.000000107 -0.000000011 3 1 -0.000189504 -0.000161411 0.000279877 4 1 -0.000189515 0.000323166 -0.000000148 5 1 -0.000189512 -0.000161673 -0.000279729 6 6 -0.000180713 -0.000254596 0.000443109 7 1 -0.000088805 0.000358173 -0.000061485 8 1 0.000367823 0.000035410 -0.000061501 9 1 -0.000089479 -0.000126297 -0.000341627 10 6 -0.000180566 0.000511064 -0.000000997 11 1 -0.000089465 -0.000232699 0.000280189 12 1 -0.000088853 -0.000232350 -0.000279512 13 1 0.000367737 -0.000070982 0.000000089 14 6 -0.000180786 -0.000256403 -0.000442093 15 1 -0.000088826 -0.000125840 0.000340948 16 1 0.000367857 0.000035555 0.000061416 17 1 -0.000089440 0.000358966 0.000061454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542067 RMS 0.000236772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000367719 RMS 0.000146500 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.26D-04 DEPred=-4.18D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 4.95D-02 DXNew= 8.4853D-01 1.4836D-01 Trust test= 1.02D+00 RLast= 4.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 710678 trying DSYEV. Eigenvalues --- 0.00309 0.00309 0.00309 0.00309 0.04798 Eigenvalues --- 0.04798 0.04798 0.05853 0.05853 0.05853 Eigenvalues --- 0.05853 0.05853 0.05853 0.05853 0.05853 Eigenvalues --- 0.14418 0.14418 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17728 0.31904 Eigenvalues --- 0.31904 0.31904 0.34617 0.34968 0.34968 Eigenvalues --- 0.34968 0.34968 0.34968 0.34968 0.34968 Eigenvalues --- 0.34968 0.34968 0.34968 0.34968 0.37206 RFO step: Lambda=-5.41903946D-06 EMin= 3.08660135D-03 Quartic linear search produced a step of -0.00492. Iteration 1 RMS(Cart)= 0.00050800 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82686 0.00003 0.00009 -0.00015 -0.00006 2.82680 R2 2.82686 0.00003 0.00009 -0.00015 -0.00006 2.82680 R3 2.82686 0.00003 0.00009 -0.00015 -0.00006 2.82680 R4 2.82686 0.00003 0.00009 -0.00015 -0.00006 2.82680 R5 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R6 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R7 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R8 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R9 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R10 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R11 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R12 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R13 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R14 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R15 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 R16 2.03956 0.00037 -0.00001 0.00107 0.00106 2.04062 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A8 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A9 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A10 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A11 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A12 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A13 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A14 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A15 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A16 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A17 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A18 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A19 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A20 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A21 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A22 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A23 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A24 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A25 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A26 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A27 1.90249 0.00008 0.00003 0.00040 0.00043 1.90292 A28 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A29 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 A30 1.91871 -0.00008 -0.00003 -0.00039 -0.00042 1.91829 D1 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D2 -1.04726 0.00000 0.00000 0.00005 0.00005 -1.04721 D3 1.04714 0.00000 0.00000 0.00005 0.00005 1.04719 D4 1.04714 0.00000 0.00000 0.00005 0.00005 1.04719 D5 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D6 -1.04726 0.00000 0.00000 0.00005 0.00005 -1.04721 D7 -1.04726 0.00000 0.00000 0.00005 0.00005 -1.04721 D8 1.04714 0.00000 0.00000 0.00005 0.00005 1.04719 D9 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D10 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D11 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D12 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D13 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D14 -1.04725 0.00000 0.00000 0.00003 0.00003 -1.04722 D15 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D16 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D17 1.04715 0.00000 0.00000 0.00003 0.00003 1.04717 D18 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D19 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D20 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D21 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D22 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D23 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D24 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D25 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D26 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D27 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D28 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D29 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D30 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D31 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D32 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D33 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D34 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D35 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D36 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.001327 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-2.721171D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4959 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4959 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4959 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0793 -DE/DX = 0.0004 ! ! R6 R(2,4) 1.0793 -DE/DX = 0.0004 ! ! R7 R(2,5) 1.0793 -DE/DX = 0.0004 ! ! R8 R(6,7) 1.0793 -DE/DX = 0.0004 ! ! R9 R(6,8) 1.0793 -DE/DX = 0.0004 ! ! R10 R(6,9) 1.0793 -DE/DX = 0.0004 ! ! R11 R(10,11) 1.0793 -DE/DX = 0.0004 ! ! R12 R(10,12) 1.0793 -DE/DX = 0.0004 ! ! R13 R(10,13) 1.0793 -DE/DX = 0.0004 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0004 ! ! R15 R(14,16) 1.0793 -DE/DX = 0.0004 ! ! R16 R(14,17) 1.0793 -DE/DX = 0.0004 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0045 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 109.0045 -DE/DX = 0.0001 ! ! A9 A(1,2,5) 109.0045 -DE/DX = 0.0001 ! ! A10 A(3,2,4) 109.9338 -DE/DX = -0.0001 ! ! A11 A(3,2,5) 109.9338 -DE/DX = -0.0001 ! ! A12 A(4,2,5) 109.9338 -DE/DX = -0.0001 ! ! A13 A(1,6,7) 109.0045 -DE/DX = 0.0001 ! ! A14 A(1,6,8) 109.0045 -DE/DX = 0.0001 ! ! A15 A(1,6,9) 109.0046 -DE/DX = 0.0001 ! ! A16 A(7,6,8) 109.9338 -DE/DX = -0.0001 ! ! A17 A(7,6,9) 109.9338 -DE/DX = -0.0001 ! ! A18 A(8,6,9) 109.9338 -DE/DX = -0.0001 ! ! A19 A(1,10,11) 109.0046 -DE/DX = 0.0001 ! ! A20 A(1,10,12) 109.0045 -DE/DX = 0.0001 ! ! A21 A(1,10,13) 109.0045 -DE/DX = 0.0001 ! ! A22 A(11,10,12) 109.9338 -DE/DX = -0.0001 ! ! A23 A(11,10,13) 109.9338 -DE/DX = -0.0001 ! ! A24 A(12,10,13) 109.9338 -DE/DX = -0.0001 ! ! A25 A(1,14,15) 109.0045 -DE/DX = 0.0001 ! ! A26 A(1,14,16) 109.0045 -DE/DX = 0.0001 ! ! A27 A(1,14,17) 109.0046 -DE/DX = 0.0001 ! ! A28 A(15,14,16) 109.9338 -DE/DX = -0.0001 ! ! A29 A(15,14,17) 109.9338 -DE/DX = -0.0001 ! ! A30 A(16,14,17) 109.9338 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 179.9966 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0034 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9966 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9965 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.9966 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0034 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0035 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9966 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9966 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9973 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9972 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0027 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.9973 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.0028 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 59.9973 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0027 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9972 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9973 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -60.0026 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 59.9974 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 179.9973 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9974 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0026 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.9973 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 59.9974 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 179.9974 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -60.0027 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9974 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9973 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0026 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 179.9974 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -60.0027 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 59.9974 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0026 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 59.9973 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 179.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.767489 0.000000 5 H 2.110480 1.079289 1.767489 1.767489 0.000000 6 C 1.495910 2.442811 3.378259 2.663671 2.663615 7 H 2.110480 2.663620 3.647999 2.427590 3.002786 8 H 2.110480 3.378259 4.195074 3.648010 3.647993 9 H 2.110481 2.663666 3.648004 3.002940 2.427579 10 C 1.495910 2.442811 2.663615 3.378259 2.663671 11 H 2.110481 2.663666 2.427579 3.648003 3.002939 12 H 2.110480 2.663621 3.002787 3.648000 2.427591 13 H 2.110480 3.378259 3.647993 4.195074 3.648010 14 C 1.495910 2.442811 2.663671 2.663615 3.378259 15 H 2.110480 2.663621 2.427591 3.002787 3.648000 16 H 2.110480 3.378259 3.648010 3.647992 4.195074 17 H 2.110481 2.663665 3.002939 2.427578 3.648003 6 7 8 9 10 6 C 0.000000 7 H 1.079290 0.000000 8 H 1.079289 1.767490 0.000000 9 H 1.079289 1.767489 1.767488 0.000000 10 C 2.442811 3.378259 2.663666 2.663622 0.000000 11 H 3.378259 4.195074 3.648006 3.647997 1.079289 12 H 2.663664 3.648005 3.002929 2.427584 1.079290 13 H 2.663621 3.647997 2.427585 3.002796 1.079289 14 C 2.442811 2.663664 2.663621 3.378259 2.442811 15 H 3.378259 3.648005 3.647997 4.195074 2.663664 16 H 2.663665 3.002929 2.427584 3.648005 2.663621 17 H 2.663623 2.427585 3.002796 3.647998 3.378259 11 12 13 14 15 11 H 0.000000 12 H 1.767489 0.000000 13 H 1.767489 1.767490 0.000000 14 C 2.663623 3.378259 2.663665 0.000000 15 H 2.427584 3.648005 3.002928 1.079290 0.000000 16 H 3.002797 3.647997 2.427585 1.079289 1.767490 17 H 3.647998 4.195074 3.648006 1.079289 1.767489 16 17 16 H 0.000000 17 H 1.767489 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): 4.7003373 4.7003373 4.7003372 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.87793 -11.45464 -11.45464 -11.45464 -11.45461 Alpha occ. eigenvalues -- -1.51865 -1.18074 -1.18074 -1.18074 -1.02931 Alpha occ. eigenvalues -- -0.87702 -0.87702 -0.87702 -0.78630 -0.78630 Alpha occ. eigenvalues -- -0.73617 -0.73617 -0.73617 -0.72409 -0.72409 Alpha occ. eigenvalues -- -0.72409 Alpha virt. eigenvalues -- 0.01395 0.08956 0.08956 0.08956 0.10427 Alpha virt. eigenvalues -- 0.12988 0.12988 0.12988 0.14808 0.14808 Alpha virt. eigenvalues -- 0.17787 0.17787 0.17787 0.20443 0.20443 Alpha virt. eigenvalues -- 0.20443 0.49105 0.49105 0.50966 0.50966 Alpha virt. eigenvalues -- 0.50966 0.64023 0.66742 0.66742 0.66742 Alpha virt. eigenvalues -- 0.82505 0.82505 0.82505 0.85882 0.85882 Alpha virt. eigenvalues -- 0.85882 0.92863 0.92863 0.92863 0.93348 Alpha virt. eigenvalues -- 0.98148 0.99613 0.99613 0.99613 0.99689 Alpha virt. eigenvalues -- 0.99689 1.04121 1.04121 1.04121 1.29840 Alpha virt. eigenvalues -- 1.29840 1.54638 1.54638 1.54638 1.58718 Alpha virt. eigenvalues -- 1.58718 1.58718 1.87101 1.93556 1.93556 Alpha virt. eigenvalues -- 1.93556 1.94857 1.94857 2.02059 2.02059 Alpha virt. eigenvalues -- 2.02059 2.13240 2.13240 2.13240 2.14395 Alpha virt. eigenvalues -- 2.20645 2.20645 2.20645 2.22703 2.24573 Alpha virt. eigenvalues -- 2.24573 2.24573 2.25271 2.25271 2.42763 Alpha virt. eigenvalues -- 2.42763 2.42763 2.54651 2.54651 2.54651 Alpha virt. eigenvalues -- 2.76050 2.76050 2.77211 2.77211 2.77211 Alpha virt. eigenvalues -- 2.81382 2.82628 2.82628 2.82628 3.01614 Alpha virt. eigenvalues -- 3.01614 3.01614 3.08541 3.08541 3.13295 Alpha virt. eigenvalues -- 3.13295 3.13295 3.35763 3.43089 3.43089 Alpha virt. eigenvalues -- 3.43089 3.59924 3.59924 3.59924 3.63165 Alpha virt. eigenvalues -- 3.63165 3.63165 3.72699 3.72699 4.41949 Alpha virt. eigenvalues -- 4.74723 4.75807 4.75807 4.75807 Beta occ. eigenvalues -- -15.87793 -11.45464 -11.45464 -11.45464 -11.45461 Beta occ. eigenvalues -- -1.51865 -1.18074 -1.18074 -1.18074 -1.02931 Beta occ. eigenvalues -- -0.87702 -0.87702 -0.87702 -0.78630 -0.78630 Beta occ. eigenvalues -- -0.73617 -0.73617 -0.73617 -0.72409 -0.72409 Beta occ. eigenvalues -- -0.72409 Beta virt. eigenvalues -- 0.01395 0.08956 0.08956 0.08956 0.10427 Beta virt. eigenvalues -- 0.12988 0.12988 0.12988 0.14808 0.14808 Beta virt. eigenvalues -- 0.17787 0.17787 0.17787 0.20443 0.20443 Beta virt. eigenvalues -- 0.20443 0.49105 0.49105 0.50966 0.50966 Beta virt. eigenvalues -- 0.50966 0.64023 0.66742 0.66742 0.66742 Beta virt. eigenvalues -- 0.82505 0.82505 0.82505 0.85882 0.85882 Beta virt. eigenvalues -- 0.85882 0.92863 0.92863 0.92863 0.93348 Beta virt. eigenvalues -- 0.98148 0.99613 0.99613 0.99613 0.99689 Beta virt. eigenvalues -- 0.99689 1.04121 1.04121 1.04121 1.29840 Beta virt. eigenvalues -- 1.29840 1.54638 1.54638 1.54638 1.58718 Beta virt. eigenvalues -- 1.58718 1.58718 1.87101 1.93556 1.93556 Beta virt. eigenvalues -- 1.93556 1.94857 1.94857 2.02059 2.02059 Beta virt. eigenvalues -- 2.02059 2.13240 2.13240 2.13240 2.14395 Beta virt. eigenvalues -- 2.20645 2.20645 2.20645 2.22703 2.24573 Beta virt. eigenvalues -- 2.24573 2.24573 2.25271 2.25271 2.42763 Beta virt. eigenvalues -- 2.42763 2.42763 2.54651 2.54651 2.54651 Beta virt. eigenvalues -- 2.76050 2.76050 2.77211 2.77211 2.77211 Beta virt. eigenvalues -- 2.81382 2.82628 2.82628 2.82628 3.01614 Beta virt. eigenvalues -- 3.01614 3.01614 3.08541 3.08541 3.13295 Beta virt. eigenvalues -- 3.13295 3.13295 3.35763 3.43089 3.43089 Beta virt. eigenvalues -- 3.43089 3.59924 3.59924 3.59924 3.63165 Beta virt. eigenvalues -- 3.63165 3.63165 3.72699 3.72699 4.41949 Beta virt. eigenvalues -- 4.74723 4.75807 4.75807 4.75807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.237541 0.186552 -0.032960 -0.032960 -0.032960 0.186552 2 C 0.186552 4.934790 0.410357 0.410357 0.410357 -0.052995 3 H -0.032960 0.410357 0.471805 -0.021043 -0.021043 0.003546 4 H -0.032960 0.410357 -0.021043 0.471805 -0.021043 -0.003518 5 H -0.032960 0.410357 -0.021043 -0.021043 0.471805 -0.003518 6 C 0.186552 -0.052995 0.003546 -0.003518 -0.003518 4.934790 7 H -0.032961 -0.003518 -0.000026 0.001778 -0.000154 0.410357 8 H -0.032960 0.003546 -0.000109 -0.000026 -0.000026 0.410357 9 H -0.032960 -0.003518 -0.000026 -0.000154 0.001778 0.410357 10 C 0.186552 -0.052995 -0.003518 0.003546 -0.003518 -0.052995 11 H -0.032960 -0.003518 0.001778 -0.000026 -0.000154 0.003546 12 H -0.032961 -0.003518 -0.000154 -0.000026 0.001778 -0.003518 13 H -0.032960 0.003546 -0.000026 -0.000109 -0.000026 -0.003518 14 C 0.186552 -0.052995 -0.003518 -0.003518 0.003546 -0.052995 15 H -0.032961 -0.003518 0.001778 -0.000154 -0.000026 0.003546 16 H -0.032960 0.003546 -0.000026 -0.000026 -0.000109 -0.003518 17 H -0.032960 -0.003518 -0.000154 0.001778 -0.000026 -0.003518 7 8 9 10 11 12 1 N -0.032961 -0.032960 -0.032960 0.186552 -0.032960 -0.032961 2 C -0.003518 0.003546 -0.003518 -0.052995 -0.003518 -0.003518 3 H -0.000026 -0.000109 -0.000026 -0.003518 0.001778 -0.000154 4 H 0.001778 -0.000026 -0.000154 0.003546 -0.000026 -0.000026 5 H -0.000154 -0.000026 0.001778 -0.003518 -0.000154 0.001778 6 C 0.410357 0.410357 0.410357 -0.052995 0.003546 -0.003518 7 H 0.471806 -0.021043 -0.021043 0.003546 -0.000109 -0.000026 8 H -0.021043 0.471805 -0.021043 -0.003518 -0.000026 -0.000154 9 H -0.021043 -0.021043 0.471805 -0.003518 -0.000026 0.001778 10 C 0.003546 -0.003518 -0.003518 4.934790 0.410357 0.410357 11 H -0.000109 -0.000026 -0.000026 0.410357 0.471805 -0.021043 12 H -0.000026 -0.000154 0.001778 0.410357 -0.021043 0.471806 13 H -0.000026 0.001778 -0.000154 0.410357 -0.021043 -0.021043 14 C -0.003518 -0.003518 0.003546 -0.052995 -0.003518 0.003546 15 H -0.000026 -0.000026 -0.000109 -0.003518 0.001778 -0.000026 16 H -0.000154 0.001778 -0.000026 -0.003518 -0.000154 -0.000026 17 H 0.001778 -0.000154 -0.000026 0.003546 -0.000026 -0.000109 13 14 15 16 17 1 N -0.032960 0.186552 -0.032961 -0.032960 -0.032960 2 C 0.003546 -0.052995 -0.003518 0.003546 -0.003518 3 H -0.000026 -0.003518 0.001778 -0.000026 -0.000154 4 H -0.000109 -0.003518 -0.000154 -0.000026 0.001778 5 H -0.000026 0.003546 -0.000026 -0.000109 -0.000026 6 C -0.003518 -0.052995 0.003546 -0.003518 -0.003518 7 H -0.000026 -0.003518 -0.000026 -0.000154 0.001778 8 H 0.001778 -0.003518 -0.000026 0.001778 -0.000154 9 H -0.000154 0.003546 -0.000109 -0.000026 -0.000026 10 C 0.410357 -0.052995 -0.003518 -0.003518 0.003546 11 H -0.021043 -0.003518 0.001778 -0.000154 -0.000026 12 H -0.021043 0.003546 -0.000026 -0.000026 -0.000109 13 H 0.471805 -0.003518 -0.000154 0.001778 -0.000026 14 C -0.003518 4.934790 0.410357 0.410357 0.410357 15 H -0.000154 0.410357 0.471806 -0.021043 -0.021043 16 H 0.001778 0.410357 -0.021043 0.471805 -0.021043 17 H -0.000026 0.410357 -0.021043 -0.021043 0.471805 Mulliken atomic charges: 1 1 N -0.588222 2 C -0.182956 3 H 0.193337 4 H 0.193337 5 H 0.193337 6 C -0.182956 7 H 0.193337 8 H 0.193337 9 H 0.193337 10 C -0.182956 11 H 0.193337 12 H 0.193337 13 H 0.193337 14 C -0.182956 15 H 0.193337 16 H 0.193337 17 H 0.193337 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.588222 2 C 0.397055 6 C 0.397055 10 C 0.397055 14 C 0.397056 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): = 541.1924 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= -26.2703 YY= -26.0428 ZZ= -23.3384 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0531 YY= -0.8256 ZZ= 1.8788 XY= 0.0568 XZ= -0.1988 YZ= -0.8423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0564 YYY= 16.8190 ZZZ= -59.4389 XYY= 1.9314 XXY= 5.8830 XXZ= -20.5713 XZZ= 1.7884 YZZ= 6.0113 YYZ= -20.3934 XYZ= 0.0445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.1332 YYYY= -177.4695 ZZZZ= -265.1707 XXXY= -0.6845 XXXZ= 2.3934 YYYX= -5.9974 YYYZ= 13.1705 ZZZX= 4.4469 ZZZY= 15.1547 XXYY= -61.5568 XXZZ= -76.3480 YYZZ= -74.3979 XXYZ= 4.6067 YYXZ= 1.5106 ZZXY= 4.2937 N-N= 2.150326366196D+02 E-N=-1.372903831727D+03 KE= 3.188065427870D+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|UHF|6-31G(d,p)|C4H12N1(1+)|LEB09|24-Jan-2013| 0||# opt uhf/6-31g(d,p) nosymm geom=connectivity||nh4plus optimisation ||1,1|N,-0.0528486895,-0.2239397299,0.7830640299|C,-1.5487586581,-0.22 39388988,0.7830605215|H,-1.9002241423,-0.7343301909,1.6667111053|H,-1. 9002213398,0.796521445,0.7832458745|H,-1.9002198961,-0.7340076517,-0.1 007779639|C,0.4457912058,0.4813881258,-0.4382538625|H,0.0818561501,1.4 974387729,-0.430540125|H,1.5250447203,0.4770337156,-0.4306142766|H,0.0 819381143,-0.0331565094,-1.3144494535|C,0.4457871911,-1.6342973705,0.7 828927597|H,0.0819289669,-2.1358319808,1.6665975869|H,0.0818546688,-2. 135641214,-0.1008913654|H,1.5250408522,-1.6255069938,0.782848564|C,0.4 45785448,0.4810893717,2.0045568374|H,0.0818488252,-0.0336175751,2.8806 241676|H,1.5250389469,0.4766532623,1.9969695824|H,0.0819296362,1.49716 84217,1.9970450178||Version=EM64W-G09RevC.01|HF=-212.7042211|S2=0.|S2- 1=0.|S2A=0.|RMSD=6.584e-009|RMSF=2.368e-004|Dipole=0.,0.,0.|Quadrupole =-0.7829587,-0.6138473,1.396806,0.0422632,-0.1477848,-0.6262189|PG=C01 [X(C4H12N1)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 00:04:07 2013.