Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10049612/Gau-266978.inp" -scrdir="/home/rzepa/ax3-run/10049612/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 266979. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Aug-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.544499.ax4-login/rwf ---------------------------------------------------------------------- # nmr(spinspin,mixed) b3lyp scrf=(cpcm,solvent=chloroform) def2tzvpp e mpiricaldispersion=gd3bj integral=(acc2e=14,grid=ultrafine) scf=conver =10 ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,10=1100000,11=2,25=1,27=14,30=1,70=2101,72=7,74=-5,75=-5,124=41/1,2,3,8; 4//1; 5/5=2,6=10,38=5,53=7,87=14/2; 8/6=1,10=90,11=11,87=14/1; 10/13=100,45=16,47=3,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 99/9=1/99; -- 4a -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.8528 -0.51255 -0.71919 C 2.73925 -1.51009 -0.0771 C 2.86789 -0.04329 0.32925 H 2.13276 -0.19743 -1.71413 H 2.28204 -2.13091 0.68416 H 3.71701 0.514 -0.03989 C 2.41136 0.32901 1.67236 H 1.53634 -0.23431 2.05071 O 2.93451 1.17699 2.36093 C 3.85834 -2.16613 -0.84192 H 4.65992 -2.4739 -0.17028 H 3.49509 -3.05156 -1.36549 H 4.27796 -1.48483 -1.58228 C 0.38562 -0.46824 -0.4699 C -0.37289 0.7126 -0.46813 C -0.30754 -1.65476 -0.2172 C -1.73325 0.72814 -0.21515 C -1.67139 -1.67643 0.01602 H 0.24186 -2.58359 -0.20948 C -2.367 -0.47727 0.01459 H -2.28086 1.65528 -0.20371 H -2.19215 -2.60304 0.197 N 0.24653 2.02411 -0.72377 O 1.21398 2.06733 -1.46689 O -0.25647 2.99762 -0.18518 N -3.81505 -0.48007 0.26351 O -4.35095 -1.55665 0.47753 O -4.39974 0.59173 0.24279 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852797 -0.512547 -0.719188 2 6 0 2.739254 -1.510088 -0.077098 3 6 0 2.867893 -0.043286 0.329251 4 1 0 2.132763 -0.197432 -1.714134 5 1 0 2.282035 -2.130914 0.684162 6 1 0 3.717014 0.513996 -0.039892 7 6 0 2.411355 0.329006 1.672362 8 1 0 1.536339 -0.234312 2.050706 9 8 0 2.934510 1.176987 2.360933 10 6 0 3.858335 -2.166134 -0.841918 11 1 0 4.659918 -2.473899 -0.170277 12 1 0 3.495094 -3.051562 -1.365489 13 1 0 4.277955 -1.484834 -1.582284 14 6 0 0.385616 -0.468244 -0.469903 15 6 0 -0.372886 0.712599 -0.468133 16 6 0 -0.307542 -1.654760 -0.217200 17 6 0 -1.733250 0.728141 -0.215150 18 6 0 -1.671394 -1.676432 0.016019 19 1 0 0.241859 -2.583589 -0.209479 20 6 0 -2.367001 -0.477273 0.014590 21 1 0 -2.280857 1.655284 -0.203713 22 1 0 -2.192146 -2.603035 0.196998 23 7 0 0.246531 2.024110 -0.723771 24 8 0 1.213982 2.067334 -1.466892 25 8 0 -0.256474 2.997617 -0.185181 26 7 0 -3.815054 -0.480071 0.263514 27 8 0 -4.350950 -1.556650 0.477525 28 8 0 -4.399739 0.591729 0.242790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480937 0.000000 3 C 1.532922 1.527474 0.000000 4 H 1.080554 2.184212 2.177062 0.000000 5 H 2.184662 1.083509 2.197130 3.084227 0.000000 6 H 2.233951 2.248180 1.080665 2.412274 3.094991 7 C 2.596095 2.559374 1.466620 3.438474 2.654142 8 H 2.801763 2.757201 2.184705 3.811968 2.453692 9 O 3.675836 3.633523 2.370915 4.374700 3.765567 10 C 2.602229 1.505885 2.618988 2.759374 2.194284 11 H 3.468160 2.150945 3.060843 3.735279 2.549908 12 H 3.092158 2.146483 3.509309 3.181754 2.553463 13 H 2.751666 2.152632 2.778543 2.505322 3.088348 14 C 1.488867 2.603718 2.642146 2.161937 2.773579 15 C 2.552974 3.844302 3.421963 2.942610 4.057334 16 C 2.494736 3.053445 3.602616 3.212430 2.782999 17 C 3.827936 5.003201 4.697019 4.248493 5.010536 18 C 3.783527 4.414766 4.834295 4.433112 4.035167 19 H 2.672852 2.721564 3.693159 3.396064 2.272846 20 C 4.283266 5.210466 5.262269 4.828527 4.979597 21 H 4.695988 5.936087 5.447827 5.019359 5.995298 22 H 4.644470 5.058495 5.672195 5.305110 4.525320 23 N 3.002456 4.372918 3.500646 3.077976 4.836298 24 O 2.760966 4.129883 3.227424 2.456512 4.836637 25 O 4.129823 5.413453 4.390148 4.272527 5.788058 26 N 5.752503 6.643486 6.697528 6.274353 6.330618 27 O 6.403807 7.112016 7.377259 6.977777 6.661004 28 O 6.421762 7.448838 7.295834 6.864831 7.228672 6 7 8 9 10 6 H 0.000000 7 C 2.161199 0.000000 8 H 3.112219 1.107305 0.000000 9 O 2.610715 1.211154 2.010693 0.000000 10 C 2.801127 3.826366 4.182209 4.721034 0.000000 11 H 3.135855 4.038271 4.439061 4.765818 1.090118 12 H 3.810467 4.672394 4.841901 5.664018 1.090896 13 H 2.586300 4.167365 4.720051 4.943591 1.090134 14 C 3.499702 3.054263 2.780712 4.149371 3.883427 15 C 4.117052 3.532826 3.299444 4.377001 5.131282 16 C 4.575149 3.859815 3.249764 5.017615 4.243384 17 C 5.457284 4.571626 4.092754 5.350294 6.327360 18 C 5.816876 4.840877 4.063153 5.903810 5.617274 19 H 4.658379 4.090385 3.507594 5.291438 3.695016 20 C 6.164481 5.121619 4.409179 6.028924 6.506971 21 H 6.107686 5.224512 4.819125 5.831486 7.259492 22 H 6.685071 5.653829 4.790478 6.727093 6.154555 23 N 3.846087 3.647094 3.802867 4.178307 5.533284 24 O 3.273279 3.782909 4.216039 4.290126 5.030452 25 O 4.688079 4.205860 4.319576 4.469873 6.635306 26 N 7.603438 6.434876 5.647288 7.259588 7.933832 27 O 8.345498 7.121243 6.235675 8.006118 8.336952 28 O 8.122046 6.964460 6.260026 7.656387 8.773721 11 12 13 14 15 11 H 0.000000 12 H 1.766081 0.000000 13 H 1.765760 1.764797 0.000000 14 C 4.730971 4.140587 4.173865 0.000000 15 C 5.964193 5.471328 5.263114 1.403467 0.000000 16 C 5.034764 4.210661 4.787391 1.397193 2.381518 17 C 7.150362 6.553245 6.549878 2.446595 1.383775 18 C 6.384056 5.521969 6.163281 2.434569 2.761883 19 H 4.419594 3.484092 4.402491 2.136158 3.362985 20 C 7.307413 6.549484 6.908012 2.794945 2.371774 21 H 8.076238 7.540937 7.401271 3.419109 2.144511 22 H 6.863115 5.915001 6.802825 3.412762 3.839992 23 N 6.325854 6.060314 5.413143 2.509108 1.472783 24 O 5.846237 5.605074 4.692456 2.847689 2.313218 25 O 7.355856 7.215259 6.527274 3.536317 2.305411 26 N 8.717148 7.918616 8.361418 4.264231 3.715682 27 O 9.080569 8.197065 8.871639 4.951495 4.676404 28 O 9.573196 8.842427 9.107436 4.952888 4.090913 16 17 18 19 20 16 C 0.000000 17 C 2.776844 0.000000 18 C 1.383818 2.416451 0.000000 19 H 1.079178 3.855988 2.129394 0.000000 20 C 2.383605 1.381102 1.386309 3.360495 0.000000 21 H 3.853641 1.076846 3.394121 4.932765 2.145432 22 H 2.150004 3.387799 1.078206 2.467789 2.140727 23 N 3.754690 2.420282 4.233171 4.636314 3.692241 24 O 4.210790 3.470803 4.953807 4.914997 4.636082 25 O 4.652767 2.707820 4.887659 5.603462 4.070515 26 N 3.730097 2.454140 2.467349 4.594241 1.469295 27 O 4.103830 3.542940 2.721646 4.756098 2.305519 28 O 4.690883 2.708963 3.555256 5.641952 2.308000 21 22 23 24 25 21 H 0.000000 22 H 4.278051 0.000000 23 N 2.606565 5.310879 0.000000 24 O 3.738891 6.015196 1.220680 0.000000 25 O 2.429059 5.938029 1.220987 2.161122 0.000000 26 N 2.670543 2.673056 4.872589 5.897015 4.995912 27 O 3.881480 2.415378 5.949940 6.919717 6.159972 28 O 2.412504 3.883565 4.957195 6.050974 4.810208 26 27 28 26 N 0.000000 27 O 1.221478 0.000000 28 O 1.221082 2.161715 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852797 -0.512547 -0.719188 2 6 0 2.739254 -1.510088 -0.077098 3 6 0 2.867893 -0.043286 0.329251 4 1 0 2.132763 -0.197432 -1.714134 5 1 0 2.282035 -2.130914 0.684162 6 1 0 3.717014 0.513996 -0.039892 7 6 0 2.411355 0.329006 1.672362 8 1 0 1.536339 -0.234312 2.050706 9 8 0 2.934510 1.176987 2.360933 10 6 0 3.858335 -2.166134 -0.841918 11 1 0 4.659918 -2.473899 -0.170277 12 1 0 3.495094 -3.051562 -1.365489 13 1 0 4.277955 -1.484834 -1.582284 14 6 0 0.385616 -0.468244 -0.469903 15 6 0 -0.372886 0.712599 -0.468133 16 6 0 -0.307542 -1.654760 -0.217200 17 6 0 -1.733250 0.728141 -0.215150 18 6 0 -1.671394 -1.676432 0.016019 19 1 0 0.241859 -2.583589 -0.209479 20 6 0 -2.367001 -0.477273 0.014590 21 1 0 -2.280857 1.655284 -0.203713 22 1 0 -2.192146 -2.603035 0.196998 23 7 0 0.246531 2.024110 -0.723771 24 8 0 1.213982 2.067334 -1.466892 25 8 0 -0.256474 2.997617 -0.185181 26 7 0 -3.815054 -0.480071 0.263514 27 8 0 -4.350950 -1.556650 0.477525 28 8 0 -4.399739 0.591729 0.242790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6698432 0.2669830 0.2258999 Standard basis: def2TZVPP (5D, 7F) Converting basis for Fermi contact spin-spin IFCMod=1. There are 1164 symmetry adapted cartesian basis functions of A symmetry. There are 1064 symmetry adapted basis functions of A symmetry. 1064 basis functions, 1164 primitive gaussians, 1164 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1303.5792074973 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1303.5202664054 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 133386 LenC2= 78035 LenP2D= 78034. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1064 RedAO= T EigKep= 5.23D-06 NBF= 1064 NBsUse= 1064 1.00D-06 EigRej= -1.00D+00 NBFU= 1064 ExpMin= 9.52D-02 ExpMax= 2.43D+05 ExpMxC= 2.43D+05 IAcc=4 IRadAn= 199590 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 199590 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 199590 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15966747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2289 68. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2294 287. Error on total polarization charges = 0.01036 SCF Done: E(RB3LYP) = -911.051628591 A.U. after 20 cycles NFock= 20 Conv=0.16D-10 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1064 NBasis= 1064 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 1064 NOA= 65 NOB= 65 NVA= 999 NVB= 999 **** Warning!!: The largest alpha MO coefficient is 0.59600027D+02 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to Fermi-contact. Electric field/nuclear overlap derivatives assumed to be zero. There are 28 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 28. 28 vectors produced by pass 0 Test12= 2.32D-17 3.57D-11 XBig12= 4.50D+01 2.60D+00. AX will form 28 AO Fock derivatives at one time. 28 vectors produced by pass 1 Test12= 2.32D-17 3.57D-11 XBig12= 2.80D-01 1.30D-01. 28 vectors produced by pass 2 Test12= 2.32D-17 3.57D-11 XBig12= 1.63D-02 6.82D-02. 28 vectors produced by pass 3 Test12= 2.32D-17 3.57D-11 XBig12= 5.32D-04 6.50D-03. 28 vectors produced by pass 4 Test12= 2.32D-17 3.57D-11 XBig12= 3.44D-06 2.90D-04. 28 vectors produced by pass 5 Test12= 2.32D-17 3.57D-11 XBig12= 2.64D-08 3.76D-05. 28 vectors produced by pass 6 Test12= 2.32D-17 3.57D-11 XBig12= 3.21D-10 2.89D-06. 28 vectors produced by pass 7 Test12= 2.32D-17 3.57D-11 XBig12= 1.39D-12 1.64D-07. 28 vectors produced by pass 8 Test12= 2.32D-17 3.57D-11 XBig12= 6.83D-15 9.97D-09. 21 vectors produced by pass 9 Test12= 2.32D-17 3.57D-11 XBig12= 4.48D-17 9.17D-10. 7 vectors produced by pass 10 Test12= 2.32D-17 3.57D-11 XBig12= 5.86D-19 8.81D-11. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 280 with 28 vectors. Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.123400D+11 2 0.106160D+02 0.123400D+11 3 0.394737D+01 0.493217D+01 0.123400D+11 4 0.220461D+02 -0.360122D-01 -0.402463D+00 0.123400D+11 5 -0.239876D+00 0.205099D+02 -0.154532D+00 0.265474D+00 0.123400D+11 6 -0.394878D-01 -0.152543D+00 0.223287D+02 0.327958D+00 0.154918D+00 7 -0.439827D+00 0.214813D+00 0.296178D+02 0.369408D+00 0.896361D+00 8 0.566761D-01 0.108394D+00 0.347837D+01 -0.124779D-01 -0.766681D-02 9 0.605622D+00 0.599206D+00 0.339729D+01 -0.121377D-01 -0.221567D-01 10 0.142702D+00 0.218594D+02 -0.231929D+00 0.647336D+00 0.147794D+00 11 0.142960D+01 -0.569679D+00 0.205385D+00 -0.158367D-01 0.102816D+00 12 0.807584D-01 -0.330448D+00 0.126233D+01 -0.176190D-01 0.105494D+00 13 0.423250D+00 -0.790352D+00 0.293071D+00 -0.107926D-01 0.435150D+00 14 0.287698D+02 -0.697989D-01 -0.819181D+00 -0.250448D+00 0.630484D+00 15 0.542972D+00 0.107277D+01 0.350955D+00 0.272419D+00 -0.464268D-01 16 0.174485D+01 0.215641D+01 0.113778D+01 0.375613D+00 0.178292D-02 17 0.101676D+01 0.693252D-01 -0.155423D+00 -0.185496D+00 0.809059D-02 18 0.200817D+01 0.184716D+00 -0.239372D-01 -0.123121D+00 -0.686617D-04 19 0.647644D+00 0.453909D-01 -0.119931D-01 -0.399304D-01 -0.136920D-01 20 -0.466685D+00 0.641567D-01 0.188084D+00 0.198109D+00 0.640578D-02 21 0.138629D+00 0.316530D-01 0.115527D-01 0.149015D-01 -0.101105D-02 22 0.300806D-01 -0.424548D-02 0.219937D-01 0.209267D-01 0.211498D-02 23 0.770475D-01 -0.150673D+00 -0.715773D-01 -0.855094D-01 0.211124D-01 24 0.214422D+01 0.710483D+00 0.491181D+00 0.234721D+00 0.142191D+00 25 -0.314066D-02 0.305958D-01 0.903629D-01 0.531875D-01 0.104560D-01 26 0.181847D+00 0.523456D-02 -0.806829D-01 -0.101743D+00 -0.285662D-03 27 -0.814079D-02 -0.234749D-02 0.154691D-01 0.233670D-01 0.235040D-04 28 -0.285426D-01 0.769371D-02 0.216780D-01 0.337175D-01 0.194298D-02 6 7 8 9 10 6 0.123400D+11 7 -0.670662D-01 0.123400D+11 8 0.275380D+00 0.223971D+02 0.123400D+11 9 0.407077D+00 -0.130037D+02 0.180749D+01 0.123400D+11 10 0.653113D+00 0.593421D+00 0.577942D-02 0.228180D-01 0.123400D+11 11 -0.967188D-02 -0.267240D-03 0.383473D-03 0.198414D-01 0.166643D+02 12 -0.152655D-01 0.637312D-01 -0.218059D-03 0.857028D-01 0.164956D+02 13 -0.906949D-02 -0.177974D-01 0.827516D-02 0.841972D-02 0.165512D+02 14 0.246253D+00 0.164492D+01 -0.179916D-01 -0.657849D-01 0.644762D+00 15 -0.243401D-01 -0.595937D-01 0.268025D-01 0.350773D-01 0.159299D+00 16 0.145112D+00 -0.370521D-01 0.322698D-01 0.587896D-01 -0.144890D-01 17 0.706349D-02 0.382959D-01 -0.860907D-02 -0.108890D-01 0.323762D-01 18 0.535197D-01 -0.956309D-02 -0.378709D-02 0.270045D-03 -0.105141D-01 19 0.117507D-01 -0.535984D-03 0.760027D-03 -0.193441D-02 -0.179074D-02 20 -0.874267D-02 -0.372169D-02 0.746721D-02 0.108179D-01 -0.980355D-03 21 -0.932125D-03 0.263205D-02 0.993765D-03 0.138865D-02 0.477175D-02 22 -0.662388D-03 -0.982157D-03 0.501546D-03 0.503569D-03 -0.607814D-03 23 0.104918D-01 -0.131826D-01 0.421292D-02 0.176220D-02 0.163008D-01 24 0.683964D-02 -0.392263D-01 0.130588D-02 0.116208D-01 -0.291646D-01 25 -0.464394D-02 -0.165817D-01 0.316188D-03 0.176834D-01 0.192043D-02 26 0.663791D-02 0.222778D-02 -0.426362D-02 -0.618277D-02 -0.188833D-02 27 -0.866741D-03 -0.824966D-03 0.169235D-02 0.255796D-02 0.235406D-02 28 -0.190735D-02 -0.247764D-02 0.237728D-02 0.279934D-02 -0.653675D-03 11 12 13 14 15 11 0.123400D+11 12 -0.473984D+00 0.123400D+11 13 -0.465522D+00 -0.475882D+00 0.123400D+11 14 0.140446D+00 0.471348D-02 -0.257345D-01 0.123400D+11 15 0.710985D-01 0.693712D-02 0.743961D-02 0.383507D+02 0.123400D+11 16 0.117286D-01 0.783040D-02 0.449299D-02 0.336669D+02 0.216914D+01 17 0.116595D-01 0.367688D-03 -0.240128D-02 0.796406D+00 0.397877D+02 18 -0.251457D-02 0.884474D-04 -0.522917D-03 -0.433927D+00 0.245246D+01 19 0.861677D-03 0.342818D-03 0.582233D-03 0.362551D+00 0.125680D+01 20 0.443232D-03 0.104495D-02 0.251803D-02 0.255840D+01 0.237338D+01 21 0.298834D-02 0.418948D-03 0.190434D-03 0.682333D+00 -0.400356D+00 22 0.000000D+00 -0.769791D-04 -0.135155D-03 0.106453D+01 -0.188149D+00 23 -0.239279D-02 -0.166093D-02 -0.177926D-02 0.248807D+01 0.201030D+02 24 0.385624D-02 0.346901D-03 0.703536D-02 -0.159725D+00 0.315543D+01 25 0.925072D-03 -0.112330D-03 0.162461D-02 0.143288D+00 0.351619D+01 26 -0.295550D-03 -0.382792D-03 -0.141610D-02 -0.650056D+00 0.325222D+01 27 -0.125612D-03 0.231236D-03 0.149275D-03 0.198023D+00 0.407835D-01 28 0.462846D-03 0.334514D-03 0.101938D-02 0.227768D+00 -0.418228D-01 16 17 18 19 20 16 0.123400D+11 17 0.189552D+01 0.123400D+11 18 0.329413D+02 0.106945D+01 0.123400D+11 19 0.220913D+02 -0.148324D+00 0.466580D+00 0.123400D+11 20 0.971858D+00 0.398893D+02 0.378231D+02 0.138694D+01 0.123400D+11 21 -0.355439D-01 0.229172D+02 0.685846D+00 0.114881D-01 -0.464681D+00 22 0.324848D+00 0.643136D+00 0.225097D+02 0.323469D+00 -0.308099D+00 23 0.280872D+01 0.326061D+01 -0.576947D+00 0.320572D+00 0.324766D+01 24 -0.983806D-01 0.139616D+00 0.561669D-01 0.433031D-02 0.191659D-01 25 0.126168D+00 0.155880D+01 0.159816D+00 0.285523D-01 -0.230452D-01 26 0.271819D+01 0.302864D+01 0.236846D+01 0.245081D+00 0.209335D+02 27 0.435514D-01 0.486556D-01 0.163642D+01 0.142876D-01 0.385655D+01 28 0.250510D-02 0.169271D+01 -0.356752D-02 0.440794D-01 0.370152D+01 21 22 23 24 25 21 0.123400D+11 22 0.805919D-01 0.123400D+11 23 0.867890D+00 0.579765D-01 0.123400D+11 24 -0.509807D-01 -0.159324D-01 -0.809650D+02 0.123400D+11 25 0.144664D-01 -0.118489D-01 -0.817921D+02 0.282033D+01 0.123400D+11 26 0.748503D+00 0.640643D+00 0.538481D+00 0.101659D+00 0.146630D-01 27 -0.555234D-01 -0.149326D-02 0.483728D-01 0.858171D-02 -0.655788D-02 28 -0.167203D-01 -0.544659D-01 0.253209D-01 -0.124512D-01 -0.402203D-02 26 27 28 26 0.123400D+11 27 -0.811642D+02 0.123400D+11 28 -0.813318D+02 0.279397D+01 0.123400D+11 Fermi Contact (FC) contribution to J (Hz): 1 2 3 4 5 1 0.243533D+11 2 0.209509D+02 0.243533D+11 3 0.779023D+01 0.973377D+01 0.243533D+11 4 0.172994D+03 -0.282584D+00 -0.315809D+01 0.385007D+12 5 -0.188229D+01 0.160939D+03 -0.121260D+01 0.828279D+01 0.385007D+12 6 -0.309857D+00 -0.119699D+01 0.175211D+03 0.102323D+02 0.483342D+01 7 -0.868010D+00 0.423940D+00 0.584515D+02 0.289871D+01 0.703366D+01 8 0.444732D+00 0.850560D+00 0.272944D+02 -0.389310D+00 -0.239204D+00 9 -0.644491D+00 -0.637663D+00 -0.361533D+01 0.513578D-01 0.937513D-01 10 0.281627D+00 0.431401D+02 -0.457718D+00 0.507958D+01 0.115972D+01 11 0.112179D+02 -0.447022D+01 0.161164D+01 -0.494105D+00 0.320785D+01 12 0.633703D+00 -0.259299D+01 0.990541D+01 -0.549711D+00 0.329140D+01 13 0.332120D+01 -0.620182D+01 0.229970D+01 -0.336728D+00 0.135767D+02 14 0.567779D+02 -0.137750D+00 -0.161668D+01 -0.196524D+01 0.494735D+01 15 0.107157D+01 0.211714D+01 0.692619D+00 0.213765D+01 -0.364306D+00 16 0.344350D+01 0.425573D+01 0.224545D+01 0.294740D+01 0.139904D-01 17 0.200660D+01 0.136815D+00 -0.306730D+00 -0.145557D+01 0.634861D-01 18 0.396318D+01 0.364541D+00 -0.472406D-01 -0.966115D+00 -0.538782D-03 19 0.508200D+01 0.356178D+00 -0.941088D-01 -0.124583D+01 -0.427190D+00 20 -0.921013D+00 0.126615D+00 0.371189D+00 0.155454D+01 0.502655D-01 21 0.108781D+01 0.248378D+00 0.906531D-01 0.464925D+00 -0.315447D-01 22 0.236039D+00 -0.333138D-01 0.172583D+00 0.652912D+00 0.659871D-01 23 0.437023D-01 -0.854636D-01 -0.405995D-01 -0.192848D+00 0.476146D-01 24 -0.228184D+01 -0.756082D+00 -0.522705D+00 -0.993168D+00 -0.601647D+00 25 0.334223D-02 -0.325595D-01 -0.961625D-01 -0.225051D+00 -0.442423D-01 26 0.103146D+00 0.296911D-02 -0.457644D-01 -0.229459D+00 -0.644249D-03 27 0.866328D-02 0.249815D-02 -0.164620D-01 -0.988723D-01 -0.994519D-04 28 0.303745D-01 -0.818749D-02 -0.230693D-01 -0.142668D+00 -0.822126D-02 6 7 8 9 10 6 0.385007D+12 7 -0.526262D+00 0.243533D+11 8 0.859184D+01 0.175748D+03 0.385007D+12 9 -0.172245D+01 0.138383D+02 -0.764799D+01 0.708114D+10 10 0.512492D+01 0.117113D+01 0.453506D-01 -0.242825D-01 0.243533D+11 11 -0.301762D+00 -0.209701D-02 0.119643D-01 -0.839544D-01 0.130764D+03 12 -0.476284D+00 0.500092D+00 -0.680345D-02 -0.362632D+00 0.129440D+03 13 -0.282968D+00 -0.139654D+00 0.258185D+00 -0.356261D-01 0.129876D+03 14 0.193232D+01 0.324629D+01 -0.141178D+00 0.700070D-01 0.127245D+01 15 -0.190994D+00 -0.117610D+00 0.210317D+00 -0.373286D-01 0.314381D+00 16 0.113868D+01 -0.731231D-01 0.253218D+00 -0.625628D-01 -0.285945D-01 17 0.554265D-01 0.755780D-01 -0.675545D-01 0.115878D-01 0.638952D-01 18 0.419964D+00 -0.188730D-01 -0.297169D-01 -0.287376D-03 -0.207499D-01 19 0.366622D+00 -0.420582D-02 0.237128D-01 0.818503D-02 -0.140518D-01 20 -0.686028D-01 -0.734485D-02 0.585945D-01 -0.115122D-01 -0.193475D-02 21 -0.290823D-01 0.206534D-01 0.310054D-01 -0.587574D-02 0.374435D-01 22 -0.206665D-01 -0.770689D-02 0.156482D-01 -0.213074D-02 -0.476946D-02 23 0.236620D-01 -0.747736D-02 0.950133D-02 -0.538980D-03 0.924603D-02 24 -0.289404D-01 0.417439D-01 -0.552552D-02 0.666846D-02 0.310364D-01 25 0.196498D-01 0.176460D-01 -0.133788D-02 0.101474D-01 -0.204368D-02 26 0.149704D-01 0.126363D-02 -0.961567D-02 0.189104D-02 -0.107108D-02 27 0.366742D-02 0.877913D-03 -0.716078D-02 0.146785D-02 -0.250514D-02 28 0.807052D-02 0.263665D-02 -0.100589D-01 0.160636D-02 0.695628D-03 11 12 13 14 15 11 0.385007D+12 12 -0.147883D+02 0.385007D+12 13 -0.145243D+02 -0.148475D+02 0.385007D+12 14 0.110207D+01 0.369862D-01 -0.201936D+00 0.243533D+11 15 0.557903D+00 0.544349D-01 0.583779D-01 0.756860D+02 0.243533D+11 16 0.920332D-01 0.614444D-01 0.352560D-01 0.664425D+02 0.428084D+01 17 0.914906D-01 0.288521D-02 -0.188426D-01 0.157173D+01 0.785220D+02 18 -0.197316D-01 0.694038D-03 -0.410328D-02 -0.856366D+00 0.483999D+01 19 0.268843D-01 0.106959D-01 0.181656D-01 0.284490D+01 0.986202D+01 20 0.347800D-02 0.819959D-02 0.197587D-01 0.504907D+01 0.468392D+01 21 0.932361D-01 0.130712D-01 0.594153D-02 0.535420D+01 -0.314155D+01 22 0.180051D-04 -0.240174D-02 -0.421683D-02 0.835324D+01 -0.147639D+01 23 -0.539643D-02 -0.374587D-02 -0.401274D-02 0.141126D+01 0.114027D+02 24 -0.163168D-01 -0.146783D-02 -0.297685D-01 0.169976D+00 -0.335795D+01 25 -0.391423D-02 0.475297D-03 -0.687419D-02 -0.152485D+00 -0.374186D+01 26 -0.666549D-03 -0.863304D-03 -0.319371D-02 -0.368720D+00 0.184470D+01 27 0.531498D-03 -0.978424D-03 -0.631623D-03 -0.210732D+00 -0.434010D-01 28 -0.195843D-02 -0.141542D-02 -0.431326D-02 -0.242386D+00 0.445070D-01 16 17 18 19 20 16 0.243533D+11 17 0.374085D+01 0.243533D+11 18 0.650105D+02 0.211058D+01 0.243533D+11 19 0.173348D+03 -0.116389D+01 0.366121D+01 0.385007D+12 20 0.191799D+01 0.787225D+02 0.746447D+02 0.108831D+02 0.243533D+11 21 -0.278910D+00 0.179829D+03 0.538177D+01 0.358429D+00 -0.364631D+01 22 0.254905D+01 0.504662D+01 0.176632D+03 0.100922D+02 -0.241762D+01 23 0.159314D+01 0.184946D+01 -0.327251D+00 0.722981D+00 0.184211D+01 24 0.104695D+00 -0.148577D+00 -0.597718D-01 -0.183227D-01 -0.203960D-01 25 -0.134266D+00 -0.165884D+01 -0.170073D+00 -0.120812D+00 0.245242D-01 26 0.154179D+01 0.171788D+01 0.134342D+01 0.552727D+00 0.118737D+02 27 -0.463466D-01 -0.517784D-01 -0.174145D+01 -0.604548D-01 -0.410407D+01 28 -0.266587D-02 -0.180135D+01 0.379649D-02 -0.186512D+00 -0.393908D+01 21 22 23 24 25 21 0.385007D+12 22 0.251446D+01 0.385007D+12 23 0.195734D+01 0.130754D+00 0.201170D+10 24 0.215713D+00 0.674144D-01 0.247637D+02 0.708114D+10 25 -0.612112D-01 0.501357D-01 0.250167D+02 0.161841D+01 0.708114D+10 26 0.168809D+01 0.144483D+01 0.877848D-01 -0.310931D-01 -0.448477D-02 27 0.234935D+00 0.631840D-02 -0.147952D-01 0.492450D-02 -0.376315D-02 28 0.707483D-01 0.230460D+00 -0.774459D-02 -0.714496D-02 -0.230799D-02 26 27 28 26 0.201170D+10 27 0.248246D+02 0.708114D+10 28 0.248759D+02 0.160328D+01 0.708114D+10 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18390 -19.18283 -19.18148 -19.18146 -19.13437 Alpha occ. eigenvalues -- -14.57914 -14.57836 -10.27491 -10.26976 -10.26528 Alpha occ. eigenvalues -- -10.24858 -10.23541 -10.22969 -10.22145 -10.22085 Alpha occ. eigenvalues -- -10.21470 -10.20924 -10.18053 -1.25922 -1.25721 Alpha occ. eigenvalues -- -1.08479 -1.08286 -1.06043 -0.93614 -0.90659 Alpha occ. eigenvalues -- -0.85467 -0.82252 -0.75191 -0.73988 -0.73363 Alpha occ. eigenvalues -- -0.67790 -0.65384 -0.61853 -0.60848 -0.59784 Alpha occ. eigenvalues -- -0.58361 -0.56803 -0.56292 -0.55186 -0.54644 Alpha occ. eigenvalues -- -0.53938 -0.53151 -0.50559 -0.49903 -0.48375 Alpha occ. eigenvalues -- -0.46724 -0.45562 -0.43633 -0.43294 -0.41949 Alpha occ. eigenvalues -- -0.41504 -0.41099 -0.40201 -0.38357 -0.34960 Alpha occ. eigenvalues -- -0.34395 -0.34279 -0.33898 -0.33416 -0.32939 Alpha occ. eigenvalues -- -0.32298 -0.32005 -0.30434 -0.29420 -0.27221 Alpha virt. eigenvalues -- -0.12088 -0.11165 -0.04786 -0.04393 -0.02405 Alpha virt. eigenvalues -- 0.03470 0.04274 0.05171 0.05410 0.07468 Alpha virt. eigenvalues -- 0.08217 0.08859 0.09578 0.10150 0.10412 Alpha virt. eigenvalues -- 0.10691 0.10942 0.11685 0.12633 0.13652 Alpha virt. eigenvalues -- 0.14533 0.15305 0.15915 0.17180 0.18144 Alpha virt. eigenvalues -- 0.18395 0.19085 0.20287 0.20805 0.21122 Alpha virt. eigenvalues -- 0.21721 0.22500 0.22770 0.23004 0.23711 Alpha virt. eigenvalues -- 0.24267 0.25080 0.26033 0.26914 0.27855 Alpha virt. eigenvalues -- 0.28081 0.28850 0.29193 0.30457 0.30809 Alpha virt. eigenvalues -- 0.31593 0.31963 0.33054 0.33618 0.33777 Alpha virt. eigenvalues -- 0.34933 0.35123 0.35739 0.36438 0.36922 Alpha virt. eigenvalues -- 0.37670 0.37908 0.38375 0.38625 0.39532 Alpha virt. eigenvalues -- 0.40377 0.40875 0.41280 0.41746 0.42279 Alpha virt. eigenvalues -- 0.42597 0.43205 0.43855 0.44004 0.44369 Alpha virt. eigenvalues -- 0.44454 0.44798 0.45728 0.46164 0.46721 Alpha virt. eigenvalues -- 0.46835 0.47756 0.48369 0.48831 0.49480 Alpha virt. eigenvalues -- 0.50231 0.50491 0.51594 0.51984 0.52352 Alpha virt. eigenvalues -- 0.54070 0.54694 0.55274 0.56036 0.57256 Alpha virt. eigenvalues -- 0.58214 0.58572 0.59232 0.59977 0.61007 Alpha virt. eigenvalues -- 0.61298 0.61491 0.62846 0.63268 0.63701 Alpha virt. eigenvalues -- 0.64834 0.65495 0.66358 0.66650 0.67810 Alpha virt. eigenvalues -- 0.69567 0.69843 0.71070 0.71446 0.72236 Alpha virt. eigenvalues -- 0.73180 0.74060 0.75456 0.77310 0.77752 Alpha virt. eigenvalues -- 0.78261 0.78604 0.79434 0.81439 0.81831 Alpha virt. eigenvalues -- 0.82724 0.84107 0.84416 0.85825 0.86052 Alpha virt. eigenvalues -- 0.87113 0.87871 0.88182 0.89987 0.90390 Alpha virt. eigenvalues -- 0.92212 0.92935 0.94004 0.94695 0.95430 Alpha virt. eigenvalues -- 0.96995 0.97701 0.98320 0.98828 0.99083 Alpha virt. eigenvalues -- 0.99637 1.01687 1.02067 1.02718 1.03169 Alpha virt. eigenvalues -- 1.04019 1.04873 1.05664 1.06410 1.07944 Alpha virt. eigenvalues -- 1.09318 1.09691 1.10613 1.10884 1.12847 Alpha virt. eigenvalues -- 1.13145 1.14417 1.14711 1.16259 1.17029 Alpha virt. eigenvalues -- 1.17909 1.19126 1.19516 1.19846 1.20554 Alpha virt. eigenvalues -- 1.22610 1.22986 1.23395 1.24532 1.25324 Alpha virt. eigenvalues -- 1.26310 1.27342 1.27637 1.28976 1.30150 Alpha virt. eigenvalues -- 1.30448 1.31556 1.32108 1.33291 1.33493 Alpha virt. eigenvalues -- 1.34511 1.35467 1.36678 1.37445 1.37638 Alpha virt. eigenvalues -- 1.37912 1.39146 1.40208 1.41097 1.41797 Alpha virt. eigenvalues -- 1.42103 1.42481 1.43628 1.44541 1.44748 Alpha virt. eigenvalues -- 1.45695 1.46261 1.47522 1.48244 1.48518 Alpha virt. eigenvalues -- 1.49304 1.50451 1.51193 1.51801 1.52387 Alpha virt. eigenvalues -- 1.52823 1.53535 1.54574 1.55890 1.56798 Alpha virt. eigenvalues -- 1.57614 1.59322 1.59786 1.60122 1.60986 Alpha virt. eigenvalues -- 1.62372 1.63998 1.64897 1.65268 1.66413 Alpha virt. eigenvalues -- 1.66664 1.69232 1.70831 1.71496 1.72417 Alpha virt. eigenvalues -- 1.72878 1.74183 1.75655 1.76747 1.78349 Alpha virt. eigenvalues -- 1.79552 1.79892 1.80690 1.82867 1.83174 Alpha virt. eigenvalues -- 1.84206 1.84694 1.86292 1.88574 1.89653 Alpha virt. eigenvalues -- 1.91676 1.92760 1.94493 1.95357 1.95958 Alpha virt. eigenvalues -- 1.97273 1.98201 1.99380 2.00668 2.01205 Alpha virt. eigenvalues -- 2.01758 2.02849 2.03377 2.04391 2.05341 Alpha virt. eigenvalues -- 2.06165 2.07131 2.07717 2.08772 2.09963 Alpha virt. eigenvalues -- 2.10418 2.10562 2.12226 2.12620 2.13259 Alpha virt. eigenvalues -- 2.14412 2.15680 2.17342 2.17763 2.18345 Alpha virt. eigenvalues -- 2.19412 2.20552 2.22754 2.22899 2.25422 Alpha virt. eigenvalues -- 2.26522 2.27062 2.28729 2.29556 2.30034 Alpha virt. eigenvalues -- 2.32241 2.33715 2.35072 2.35833 2.38031 Alpha virt. eigenvalues -- 2.39274 2.40266 2.40543 2.43791 2.45600 Alpha virt. eigenvalues -- 2.46815 2.47123 2.47704 2.48272 2.49567 Alpha virt. eigenvalues -- 2.52445 2.53363 2.53697 2.56465 2.57721 Alpha virt. eigenvalues -- 2.58341 2.59323 2.61777 2.63082 2.64719 Alpha virt. eigenvalues -- 2.65616 2.68225 2.69700 2.70952 2.72667 Alpha virt. eigenvalues -- 2.73939 2.75439 2.76430 2.77863 2.78187 Alpha virt. eigenvalues -- 2.79791 2.80481 2.80941 2.81442 2.82129 Alpha virt. eigenvalues -- 2.82201 2.84320 2.85197 2.85586 2.86521 Alpha virt. eigenvalues -- 2.87453 2.87999 2.88492 2.89562 2.91799 Alpha virt. eigenvalues -- 2.92258 2.92851 2.94188 2.94855 2.95242 Alpha virt. eigenvalues -- 2.96502 2.97667 2.99058 3.00022 3.00879 Alpha virt. eigenvalues -- 3.01716 3.02197 3.02729 3.03778 3.04600 Alpha virt. eigenvalues -- 3.06203 3.07317 3.07668 3.09619 3.10043 Alpha virt. eigenvalues -- 3.10959 3.12280 3.13156 3.14656 3.15304 Alpha virt. eigenvalues -- 3.16220 3.17048 3.18532 3.19693 3.20528 Alpha virt. eigenvalues -- 3.21164 3.23373 3.23579 3.24700 3.25524 Alpha virt. eigenvalues -- 3.26035 3.27973 3.28763 3.29430 3.29778 Alpha virt. eigenvalues -- 3.31119 3.31494 3.32888 3.34284 3.35676 Alpha virt. eigenvalues -- 3.37612 3.37797 3.39268 3.39715 3.39966 Alpha virt. eigenvalues -- 3.41510 3.42670 3.43640 3.44435 3.45430 Alpha virt. eigenvalues -- 3.46320 3.46739 3.47707 3.48200 3.49126 Alpha virt. eigenvalues -- 3.49803 3.50180 3.51370 3.51695 3.53890 Alpha virt. eigenvalues -- 3.55632 3.56911 3.58018 3.60378 3.62738 Alpha virt. eigenvalues -- 3.62955 3.64574 3.65600 3.66766 3.68253 Alpha virt. eigenvalues -- 3.68606 3.69364 3.70832 3.72010 3.74007 Alpha virt. eigenvalues -- 3.74472 3.75122 3.76523 3.77760 3.78763 Alpha virt. eigenvalues -- 3.80193 3.80930 3.81911 3.83656 3.85509 Alpha virt. eigenvalues -- 3.86451 3.87247 3.89308 3.89795 3.90858 Alpha virt. eigenvalues -- 3.90946 3.92939 3.93586 3.94161 3.95128 Alpha virt. eigenvalues -- 3.96230 3.97405 3.98508 3.99256 3.99758 Alpha virt. eigenvalues -- 4.00599 4.00786 4.01399 4.02175 4.03112 Alpha virt. eigenvalues -- 4.04722 4.04848 4.05818 4.07442 4.08062 Alpha virt. eigenvalues -- 4.09080 4.10071 4.10808 4.11247 4.12092 Alpha virt. eigenvalues -- 4.14120 4.14858 4.15291 4.16066 4.16502 Alpha virt. eigenvalues -- 4.17665 4.18591 4.19582 4.21365 4.21820 Alpha virt. eigenvalues -- 4.21918 4.23524 4.24669 4.25424 4.26135 Alpha virt. eigenvalues -- 4.27866 4.28704 4.29023 4.31443 4.32362 Alpha virt. eigenvalues -- 4.34209 4.35664 4.36992 4.37536 4.37790 Alpha virt. eigenvalues -- 4.38864 4.40135 4.40880 4.42063 4.43475 Alpha virt. eigenvalues -- 4.44475 4.45870 4.47210 4.47540 4.48914 Alpha virt. eigenvalues -- 4.50271 4.52026 4.53372 4.55196 4.55972 Alpha virt. eigenvalues -- 4.57220 4.57687 4.59338 4.60342 4.60755 Alpha virt. eigenvalues -- 4.62723 4.63703 4.64568 4.65233 4.65913 Alpha virt. eigenvalues -- 4.68192 4.70353 4.70940 4.71329 4.72825 Alpha virt. eigenvalues -- 4.74163 4.75965 4.77040 4.78243 4.79110 Alpha virt. eigenvalues -- 4.80369 4.81118 4.82320 4.85426 4.86305 Alpha virt. eigenvalues -- 4.88943 4.90030 4.91756 4.93247 4.95446 Alpha virt. eigenvalues -- 4.97098 4.98234 4.98365 4.99880 5.00764 Alpha virt. eigenvalues -- 5.01138 5.01888 5.03870 5.05584 5.06930 Alpha virt. eigenvalues -- 5.07658 5.08342 5.10014 5.10337 5.10867 Alpha virt. eigenvalues -- 5.11659 5.12542 5.12914 5.13331 5.14778 Alpha virt. eigenvalues -- 5.16122 5.17766 5.18244 5.18870 5.20025 Alpha virt. eigenvalues -- 5.20786 5.21399 5.22929 5.23427 5.24428 Alpha virt. eigenvalues -- 5.25377 5.26119 5.27203 5.28019 5.29231 Alpha virt. eigenvalues -- 5.29620 5.29827 5.30790 5.31257 5.31789 Alpha virt. eigenvalues -- 5.34454 5.35153 5.36901 5.37951 5.39005 Alpha virt. eigenvalues -- 5.39714 5.42837 5.44615 5.48094 5.51739 Alpha virt. eigenvalues -- 5.52280 5.54616 5.57342 5.58095 5.59501 Alpha virt. eigenvalues -- 5.60851 5.61861 5.63178 5.63593 5.66886 Alpha virt. eigenvalues -- 5.70939 5.72187 5.74480 5.75912 5.81143 Alpha virt. eigenvalues -- 5.82273 5.87016 5.89368 5.94444 5.97476 Alpha virt. eigenvalues -- 5.98136 6.04141 6.10001 6.13429 6.20503 Alpha virt. eigenvalues -- 6.20927 6.22991 6.25258 6.25339 6.26225 Alpha virt. eigenvalues -- 6.30686 6.31110 6.33171 6.35783 6.36191 Alpha virt. eigenvalues -- 6.36496 6.37332 6.37771 6.38591 6.39349 Alpha virt. eigenvalues -- 6.40691 6.42072 6.43831 6.47568 6.50235 Alpha virt. eigenvalues -- 6.54287 6.57792 6.59151 6.60810 6.61457 Alpha virt. eigenvalues -- 6.61686 6.62861 6.65826 6.67740 6.70747 Alpha virt. eigenvalues -- 6.73295 6.75299 6.76238 6.79085 6.82450 Alpha virt. eigenvalues -- 6.82981 6.85463 6.86421 6.87279 6.88459 Alpha virt. eigenvalues -- 6.94841 6.96762 7.00605 7.01478 7.02153 Alpha virt. eigenvalues -- 7.09180 7.11995 7.13200 7.14928 7.19077 Alpha virt. eigenvalues -- 7.20359 7.22718 7.37672 7.44157 7.52607 Alpha virt. eigenvalues -- 7.75335 8.08961 8.16237 8.22815 8.24689 Alpha virt. eigenvalues -- 8.33801 8.43071 8.45112 8.53321 8.62700 Alpha virt. eigenvalues -- 8.66311 8.70770 8.72068 8.73586 8.79289 Alpha virt. eigenvalues -- 8.83857 8.86354 8.87632 8.89228 8.96162 Alpha virt. eigenvalues -- 8.98297 9.00209 9.03773 9.14528 9.31951 Alpha virt. eigenvalues -- 9.40248 9.44253 9.55949 9.58119 9.62025 Alpha virt. eigenvalues -- 10.31190 10.35452 10.37848 10.39648 10.41914 Alpha virt. eigenvalues -- 10.51641 10.55340 10.62188 10.66753 10.72611 Alpha virt. eigenvalues -- 11.30708 11.32421 14.40528 14.42324 14.49710 Alpha virt. eigenvalues -- 14.68395 14.72922 17.90761 18.01441 18.05751 Alpha virt. eigenvalues -- 18.07943 18.14320 18.16568 18.26236 18.34299 Alpha virt. eigenvalues -- 18.38011 18.39680 18.41271 18.45092 18.52163 Alpha virt. eigenvalues -- 18.53891 18.56873 18.58415 18.62905 18.64765 Alpha virt. eigenvalues -- 18.66653 18.69823 18.76248 18.85067 18.89695 Alpha virt. eigenvalues -- 18.99137 19.01022 19.03583 19.05158 19.07703 Alpha virt. eigenvalues -- 19.13916 19.18901 19.21134 19.28122 19.32003 Alpha virt. eigenvalues -- 25.56296 25.63242 26.25916 26.27292 26.41509 Alpha virt. eigenvalues -- 26.45938 28.15446 28.49266 28.53414 28.56965 Alpha virt. eigenvalues -- 28.60174 28.72542 28.88265 28.92428 28.97599 Alpha virt. eigenvalues -- 29.03678 29.61259 32.78019 32.78731 32.79741 Alpha virt. eigenvalues -- 32.83636 32.87897 32.89018 32.90003 32.91996 Alpha virt. eigenvalues -- 32.92833 33.06529 33.19586 33.23795 33.30975 Alpha virt. eigenvalues -- 33.32267 33.41074 40.97618 40.99150 55.78550 Alpha virt. eigenvalues -- 55.79539 55.79994 55.94815 55.96710 55.98503 Alpha virt. eigenvalues -- 56.01189 56.03714 56.05582 56.07796 56.14087 Alpha virt. eigenvalues -- 56.14786 56.21214 56.25041 56.26632 82.89321 Alpha virt. eigenvalues -- 82.96513 82.98953 82.99520 83.05310 83.06504 Alpha virt. eigenvalues -- 83.12985 83.19841 83.21410 83.21956 83.24015 Alpha virt. eigenvalues -- 83.26310 83.31747 83.33381 83.34739 83.35495 Alpha virt. eigenvalues -- 83.39034 83.41393 83.41646 83.43332 83.47514 Alpha virt. eigenvalues -- 83.53641 83.58635 83.63334 83.64260 83.66043 Alpha virt. eigenvalues -- 83.67324 83.68648 83.72926 83.76879 83.78267 Alpha virt. eigenvalues -- 83.82043 83.84145 92.89076 93.19185 93.22461 Alpha virt. eigenvalues -- 93.25235 93.29944 93.39305 93.51790 93.55308 Alpha virt. eigenvalues -- 93.60244 93.66552 94.15534 117.86086 117.90756 Alpha virt. eigenvalues -- 118.34393 118.35581 118.43572 118.46617 135.52382 Alpha virt. eigenvalues -- 135.54006 151.10295 151.10851 151.11380 151.14039 Alpha virt. eigenvalues -- 151.16746 151.17386 151.18370 151.19785 151.21592 Alpha virt. eigenvalues -- 151.30734 151.37220 151.40046 151.47160 151.47971 Alpha virt. eigenvalues -- 151.54705 185.96226 185.97656 186.01105 186.10168 Alpha virt. eigenvalues -- 186.13200 234.95613 234.99492 235.00490 235.02227 Alpha virt. eigenvalues -- 235.03775 235.10432 235.11357 235.17532 235.20699 Alpha virt. eigenvalues -- 235.22137 305.02027 305.29346 305.32336 305.34583 Alpha virt. eigenvalues -- 305.39940 305.47735 305.58182 305.61400 305.65754 Alpha virt. eigenvalues -- 305.72261 306.15294 445.37555 445.39106 612.05131 Alpha virt. eigenvalues -- 612.06444 612.09598 612.17247 612.20044 793.64205 Alpha virt. eigenvalues -- 793.67699 793.68565 793.70269 793.71536 793.77635 Alpha virt. eigenvalues -- 793.78669 793.84431 793.87235 793.886631083.41458 Alpha virt. eigenvalues -- 1083.660971083.689111083.708511083.761431083.82899 Alpha virt. eigenvalues -- 1083.920161083.950031083.987401084.050421084.43441 Alpha virt. eigenvalues -- 1580.459361580.473442170.914702170.926662170.95796 Alpha virt. eigenvalues -- 2171.023192171.048692519.277712519.309162519.31707 Alpha virt. eigenvalues -- 2519.333992519.344212519.400052519.411832519.46565 Alpha virt. eigenvalues -- 2519.490322519.504784507.131564507.349054507.37507 Alpha virt. eigenvalues -- 4507.391664507.441744507.500334507.578434507.60577 Alpha virt. eigenvalues -- 4507.637944507.698014508.033106566.023296566.03573 Alpha virt. eigenvalues -- 8192.070478192.099618192.106958192.122578192.13239 Alpha virt. eigenvalues -- 8192.182448192.195058192.246198192.268118192.28188 Alpha virt. eigenvalues -- 9010.765289010.776009010.807879010.861159010.88381 Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- **************************************** Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.384549 0.299181 -0.136625 0.413702 -0.030992 -0.007309 2 C 0.299181 5.117930 -0.064302 -0.031433 0.436985 -0.013140 3 C -0.136625 -0.064302 6.402005 -0.010924 -0.047665 0.379712 4 H 0.413702 -0.031433 -0.010924 0.528451 0.003203 -0.006165 5 H -0.030992 0.436985 -0.047665 0.003203 0.579327 0.003563 6 H -0.007309 -0.013140 0.379712 -0.006165 0.003563 0.549467 7 C 0.080845 0.074575 -0.090589 0.000577 0.001042 -0.013008 8 H 0.038947 0.035655 -0.261997 -0.000431 0.006080 0.009162 9 O 0.013147 0.008796 -0.141119 -0.000055 0.000569 0.005703 10 C -0.030950 0.324609 -0.002522 -0.001271 -0.033684 -0.003670 11 H 0.008381 -0.041742 -0.000838 0.000060 -0.002200 0.001181 12 H -0.005147 -0.036336 0.004379 0.000442 -0.002493 -0.000019 13 H -0.007852 -0.026459 -0.005992 0.002945 0.006155 0.001944 14 C 0.358762 -0.045329 -0.033275 -0.025581 0.002447 0.002511 15 C -0.165498 0.013003 0.051654 0.005178 -0.000784 -0.001064 16 C -0.107056 -0.025321 0.017179 0.004125 -0.000661 -0.001039 17 C 0.021729 -0.003675 0.003776 -0.000972 0.000042 -0.000024 18 C 0.022368 -0.002321 -0.002710 -0.001339 -0.000204 0.000061 19 H -0.006392 -0.000602 0.000744 0.000859 -0.000827 -0.000086 20 C -0.012328 0.000783 0.001749 0.000367 -0.000102 -0.000015 21 H 0.000158 -0.000035 -0.000070 -0.000014 0.000002 0.000001 22 H -0.000273 -0.000048 0.000031 0.000010 0.000064 -0.000000 23 N -0.008947 -0.000060 0.004058 -0.002367 0.000068 0.000266 24 O -0.006469 0.006801 0.000389 0.004681 -0.000092 0.001075 25 O -0.000501 0.000187 -0.001188 0.000194 0.000001 -0.000029 26 N -0.000045 0.000001 0.000009 0.000001 -0.000000 -0.000000 27 O -0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 O 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.080845 0.038947 0.013147 -0.030950 0.008381 -0.005147 2 C 0.074575 0.035655 0.008796 0.324609 -0.041742 -0.036336 3 C -0.090589 -0.261997 -0.141119 -0.002522 -0.000838 0.004379 4 H 0.000577 -0.000431 -0.000055 -0.001271 0.000060 0.000442 5 H 0.001042 0.006080 0.000569 -0.033684 -0.002200 -0.002493 6 H -0.013008 0.009162 0.005703 -0.003670 0.001181 -0.000019 7 C 4.644476 0.509835 0.719965 -0.003634 -0.000495 0.000210 8 H 0.509835 0.661914 -0.067234 -0.000599 -0.000006 0.000068 9 O 0.719965 -0.067234 7.745720 -0.000697 -0.000036 0.000004 10 C -0.003634 -0.000599 -0.000697 4.741278 0.411542 0.410984 11 H -0.000495 -0.000006 -0.000036 0.411542 0.575818 -0.025208 12 H 0.000210 0.000068 0.000004 0.410984 -0.025208 0.582281 13 H -0.000174 -0.000042 0.000013 0.410665 -0.024214 -0.024529 14 C -0.009608 0.011585 -0.001931 0.004647 -0.000614 0.000198 15 C -0.017536 -0.010719 0.000678 -0.001269 0.000093 -0.000056 16 C -0.003161 -0.007634 0.000214 0.001515 -0.000163 -0.000026 17 C -0.000584 -0.001187 0.000122 0.000078 -0.000000 -0.000001 18 C 0.000736 0.001502 -0.000019 0.000128 -0.000003 -0.000010 19 H 0.000146 -0.000290 0.000003 -0.000131 0.000003 0.000309 20 C -0.000779 -0.000531 0.000004 -0.000013 -0.000000 0.000000 21 H 0.000048 0.000002 0.000000 -0.000000 0.000000 0.000000 22 H -0.000005 -0.000014 0.000000 0.000002 -0.000000 -0.000001 23 N 0.000005 -0.000573 0.000194 -0.000037 -0.000000 -0.000003 24 O 0.000734 0.000063 -0.000008 -0.000404 0.000004 0.000001 25 O 0.001709 0.000100 -0.000113 -0.000001 0.000000 -0.000000 26 N -0.000003 -0.000012 0.000000 -0.000000 0.000000 -0.000000 27 O -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 28 O 0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.007852 0.358762 -0.165498 -0.107056 0.021729 0.022368 2 C -0.026459 -0.045329 0.013003 -0.025321 -0.003675 -0.002321 3 C -0.005992 -0.033275 0.051654 0.017179 0.003776 -0.002710 4 H 0.002945 -0.025581 0.005178 0.004125 -0.000972 -0.001339 5 H 0.006155 0.002447 -0.000784 -0.000661 0.000042 -0.000204 6 H 0.001944 0.002511 -0.001064 -0.001039 -0.000024 0.000061 7 C -0.000174 -0.009608 -0.017536 -0.003161 -0.000584 0.000736 8 H -0.000042 0.011585 -0.010719 -0.007634 -0.001187 0.001502 9 O 0.000013 -0.001931 0.000678 0.000214 0.000122 -0.000019 10 C 0.410665 0.004647 -0.001269 0.001515 0.000078 0.000128 11 H -0.024214 -0.000614 0.000093 -0.000163 -0.000000 -0.000003 12 H -0.024529 0.000198 -0.000056 -0.000026 -0.000001 -0.000010 13 H 0.583690 0.001435 -0.000036 0.000093 -0.000004 -0.000011 14 C 0.001435 5.112836 0.216034 0.395788 0.099553 0.059123 15 C -0.000036 0.216034 5.589570 0.071254 0.167674 -0.155081 16 C 0.000093 0.395788 0.071254 5.033599 -0.181294 0.348840 17 C -0.000004 0.099553 0.167674 -0.181294 5.271312 0.049986 18 C -0.000011 0.059123 -0.155081 0.348840 0.049986 5.090178 19 H 0.000005 -0.046822 0.006212 0.438862 0.000348 -0.038631 20 C 0.000002 -0.133319 0.104351 0.079416 0.201329 0.260762 21 H -0.000000 0.017045 -0.049302 -0.004587 0.412451 0.010378 22 H 0.000000 0.011076 -0.002242 -0.032656 0.010133 0.421523 23 N 0.000014 -0.043816 0.280578 0.009639 -0.039555 -0.000229 24 O -0.000018 -0.022963 -0.057444 -0.002216 0.010332 0.000313 25 O -0.000000 0.006374 -0.111244 -0.002462 0.026605 0.001455 26 N 0.000000 -0.003312 0.012247 0.010301 -0.064815 -0.068630 27 O -0.000000 0.001773 -0.004357 -0.004999 0.022916 0.044760 28 O -0.000000 0.001843 -0.009327 -0.003511 0.029428 0.027573 19 20 21 22 23 24 1 C -0.006392 -0.012328 0.000158 -0.000273 -0.008947 -0.006469 2 C -0.000602 0.000783 -0.000035 -0.000048 -0.000060 0.006801 3 C 0.000744 0.001749 -0.000070 0.000031 0.004058 0.000389 4 H 0.000859 0.000367 -0.000014 0.000010 -0.002367 0.004681 5 H -0.000827 -0.000102 0.000002 0.000064 0.000068 -0.000092 6 H -0.000086 -0.000015 0.000001 -0.000000 0.000266 0.001075 7 C 0.000146 -0.000779 0.000048 -0.000005 0.000005 0.000734 8 H -0.000290 -0.000531 0.000002 -0.000014 -0.000573 0.000063 9 O 0.000003 0.000004 0.000000 0.000000 0.000194 -0.000008 10 C -0.000131 -0.000013 -0.000000 0.000002 -0.000037 -0.000404 11 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000004 12 H 0.000309 0.000000 0.000000 -0.000001 -0.000003 0.000001 13 H 0.000005 0.000002 -0.000000 0.000000 0.000014 -0.000018 14 C -0.046822 -0.133319 0.017045 0.011076 -0.043816 -0.022963 15 C 0.006212 0.104351 -0.049302 -0.002242 0.280578 -0.057444 16 C 0.438862 0.079416 -0.004587 -0.032656 0.009639 -0.002216 17 C 0.000348 0.201329 0.412451 0.010133 -0.039555 0.010332 18 C -0.038631 0.260762 0.010378 0.421523 -0.000229 0.000313 19 H 0.522387 0.012404 0.000033 -0.005799 -0.000180 0.000001 20 C 0.012404 5.310848 -0.039407 -0.047165 0.011633 -0.003428 21 H 0.000033 -0.039407 0.488998 -0.000143 -0.007192 0.001033 22 H -0.005799 -0.047165 -0.000143 0.501892 0.000020 0.000002 23 N -0.000180 0.011633 -0.007192 0.000020 5.659862 0.380256 24 O 0.000001 -0.003428 0.001033 0.000002 0.380256 8.100099 25 O 0.000011 -0.011603 0.025927 0.000007 0.394013 -0.109702 26 N -0.000164 0.423739 -0.011517 -0.010867 -0.000093 0.000007 27 O -0.000130 -0.152712 0.001471 0.029637 0.000003 -0.000000 28 O 0.000004 -0.139224 0.030435 0.001266 0.000012 -0.000001 25 26 27 28 1 C -0.000501 -0.000045 -0.000004 0.000002 2 C 0.000187 0.000001 -0.000000 -0.000000 3 C -0.001188 0.000009 0.000000 0.000000 4 H 0.000194 0.000001 -0.000000 -0.000000 5 H 0.000001 -0.000000 0.000000 0.000000 6 H -0.000029 -0.000000 0.000000 0.000000 7 C 0.001709 -0.000003 -0.000001 0.000000 8 H 0.000100 -0.000012 0.000000 -0.000001 9 O -0.000113 0.000000 0.000000 0.000000 10 C -0.000001 -0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 14 C 0.006374 -0.003312 0.001773 0.001843 15 C -0.111244 0.012247 -0.004357 -0.009327 16 C -0.002462 0.010301 -0.004999 -0.003511 17 C 0.026605 -0.064815 0.022916 0.029428 18 C 0.001455 -0.068630 0.044760 0.027573 19 H 0.000011 -0.000164 -0.000130 0.000004 20 C -0.011603 0.423739 -0.152712 -0.139224 21 H 0.025927 -0.011517 0.001471 0.030435 22 H 0.000007 -0.010867 0.029637 0.001266 23 N 0.394013 -0.000093 0.000003 0.000012 24 O -0.109702 0.000007 -0.000000 -0.000001 25 O 8.086088 0.000057 0.000000 -0.000032 26 N 0.000057 5.540186 0.411046 0.412604 27 O 0.000000 0.411046 8.083930 -0.124631 28 O -0.000032 0.412604 -0.124631 8.081352 Mulliken charges: 1 1 C -0.115382 2 C -0.027702 3 C -0.065871 4 H 0.115759 5 H 0.080154 6 H 0.090922 7 C 0.104670 8 H 0.076355 9 O -0.283921 10 C -0.226566 11 H 0.098437 12 H 0.094953 13 H 0.082371 14 C 0.063540 15 C 0.067434 16 C -0.034040 17 C -0.035703 18 C -0.070499 19 H 0.117722 20 C 0.133239 21 H 0.124286 22 H 0.123550 23 N 0.362431 24 O -0.303048 25 O -0.305856 26 N 0.349260 27 O -0.308703 28 O -0.307792 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000376 2 C 0.052452 3 C 0.025051 7 C 0.181025 9 O -0.283921 10 C 0.049195 14 C 0.063540 15 C 0.067434 16 C 0.083682 17 C 0.088583 18 C 0.053051 20 C 0.133239 23 N 0.362431 24 O -0.303048 25 O -0.305856 26 N 0.349260 27 O -0.308703 28 O -0.307792 Electronic spatial extent (au): = 4868.7275 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8990 Y= -7.4306 Z= -2.9437 Tot= 8.5019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.7090 YY= -110.0478 ZZ= -109.6911 XY= -13.8389 XZ= -5.7449 YZ= -2.9828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2264 YY= 5.4348 ZZ= 5.7915 XY= -13.8389 XZ= -5.7449 YZ= -2.9828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.9055 YYY= -40.1502 ZZZ= -17.0752 XYY= -5.4573 XXY= -15.0508 XXZ= -48.6553 XZZ= -32.9445 YZZ= -10.7542 YYZ= -1.9399 XYZ= -12.5784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4823.5859 YYYY= -1486.3465 ZZZZ= -643.9992 XXXY= -135.7105 XXXZ= -41.0044 YYYX= -17.6661 YYYZ= 0.1025 ZZZX= -72.9703 ZZZY= -42.0320 XXYY= -982.7814 XXZZ= -853.6707 YYZZ= -360.9108 XXYZ= -33.0611 YYXZ= -2.7480 ZZXY= -44.8524 N-N= 1.303520266405D+03 E-N=-4.735171725255D+03 KE= 9.071368678981D+02 1\1\GINC-AX4\SP\RB3LYP\Gen\C11H10N2O5\ROOT\25-Aug-2018\0\\# nmr(spinsp in,mixed) b3lyp scrf=(cpcm,solvent=chloroform) def2tzvpp empiricaldisp ersion=gd3bj integral=(acc2e=14,grid=ultrafine) scf=conver=10\\4a\\0,1 \C,0,1.852797,-0.512547,-0.719188\C,0,2.739254,-1.510088,-0.077098\C,0 ,2.867893,-0.043286,0.329251\H,0,2.132763,-0.197432,-1.714134\H,0,2.28 2035,-2.130914,0.684162\H,0,3.717014,0.513996,-0.039892\C,0,2.411355,0 .329006,1.672362\H,0,1.536339,-0.234312,2.050706\O,0,2.93451,1.176987, 2.360933\C,0,3.858335,-2.166134,-0.841918\H,0,4.659918,-2.473899,-0.17 0277\H,0,3.495094,-3.051562,-1.365489\H,0,4.277955,-1.484834,-1.582284 \C,0,0.385616,-0.468244,-0.469903\C,0,-0.372886,0.712599,-0.468133\C,0 ,-0.307542,-1.65476,-0.2172\C,0,-1.73325,0.728141,-0.21515\C,0,-1.6713 94,-1.676432,0.016019\H,0,0.241859,-2.583589,-0.209479\C,0,-2.367001,- 0.477273,0.01459\H,0,-2.280857,1.655284,-0.203713\H,0,-2.192146,-2.603 035,0.196998\N,0,0.246531,2.02411,-0.723771\O,0,1.213982,2.067334,-1.4 66892\O,0,-0.256474,2.997617,-0.185181\N,0,-3.815054,-0.480071,0.26351 4\O,0,-4.35095,-1.55665,0.477525\O,0,-4.399739,0.591729,0.24279\\Versi on=ES64L-G16RevA.03\State=1-A\HF=-911.0516286\RMSD=1.645e-11\Dipole=1. 1405444,-2.9234093,-1.1581353\Quadrupole=-8.3465155,4.0406625,4.305853 1,-10.2888756,-4.2711971,-2.2176384\PG=C01 [X(C11H10N2O5)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 6 days 8 hours 34 minutes 31.5 seconds. Elapsed time: 0 days 2 hours 24 minutes 15.0 seconds. File lengths (MBytes): RWF= 1151 Int= 0 D2E= 0 Chk= 76 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 25 21:23:15 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas NMR=Read FC IOp(3/6=22) ---------------------------------------------------------------------- 1/29=7,38=1,40=1,172=1/1; 2/12=2,40=1/2; 3/5=7,6=22,11=2,14=-4,25=1,27=14,30=1,67=1,70=2,74=-5,75=-5,82=7,116=1,124=41/1,2,3,8; 4/5=101/1; 5/5=2,6=10,38=6,87=14/2; 8/6=1,10=90,11=11,87=14/1; 10/13=100,45=16,47=4,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 99/9=1/99; Structure from the checkpoint file: "chk.chk" -- 4a -- Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,1.852797,-0.512547,-0.719188 C,0,2.739254,-1.510088,-0.077098 C,0,2.867893,-0.043286,0.329251 H,0,2.132763,-0.197432,-1.714134 H,0,2.282035,-2.130914,0.684162 H,0,3.717014,0.513996,-0.039892 C,0,2.411355,0.329006,1.672362 H,0,1.536339,-0.234312,2.050706 O,0,2.93451,1.176987,2.360933 C,0,3.858335,-2.166134,-0.841918 H,0,4.659918,-2.473899,-0.170277 H,0,3.495094,-3.051562,-1.365489 H,0,4.277955,-1.484834,-1.582284 C,0,0.385616,-0.468244,-0.469903 C,0,-0.372886,0.712599,-0.468133 C,0,-0.307542,-1.65476,-0.2172 C,0,-1.73325,0.728141,-0.21515 C,0,-1.671394,-1.676432,0.016019 H,0,0.241859,-2.583589,-0.209479 C,0,-2.367001,-0.477273,0.01459 H,0,-2.280857,1.655284,-0.203713 H,0,-2.192146,-2.603035,0.196998 N,0,0.246531,2.02411,-0.723771 O,0,1.213982,2.067334,-1.466892 O,0,-0.256474,2.997617,-0.185181 N,0,-3.815054,-0.480071,0.263514 O,0,-4.35095,-1.55665,0.477525 O,0,-4.399739,0.591729,0.24279 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852797 -0.512547 -0.719188 2 6 0 2.739254 -1.510088 -0.077098 3 6 0 2.867893 -0.043286 0.329251 4 1 0 2.132763 -0.197432 -1.714134 5 1 0 2.282035 -2.130914 0.684162 6 1 0 3.717014 0.513996 -0.039892 7 6 0 2.411355 0.329006 1.672362 8 1 0 1.536339 -0.234312 2.050706 9 8 0 2.934510 1.176987 2.360933 10 6 0 3.858335 -2.166134 -0.841918 11 1 0 4.659918 -2.473899 -0.170277 12 1 0 3.495094 -3.051562 -1.365489 13 1 0 4.277955 -1.484834 -1.582284 14 6 0 0.385616 -0.468244 -0.469903 15 6 0 -0.372886 0.712599 -0.468133 16 6 0 -0.307542 -1.654760 -0.217200 17 6 0 -1.733250 0.728141 -0.215150 18 6 0 -1.671394 -1.676432 0.016019 19 1 0 0.241859 -2.583589 -0.209479 20 6 0 -2.367001 -0.477273 0.014590 21 1 0 -2.280857 1.655284 -0.203713 22 1 0 -2.192146 -2.603035 0.196998 23 7 0 0.246531 2.024110 -0.723771 24 8 0 1.213982 2.067334 -1.466892 25 8 0 -0.256474 2.997617 -0.185181 26 7 0 -3.815054 -0.480071 0.263514 27 8 0 -4.350950 -1.556650 0.477525 28 8 0 -4.399739 0.591729 0.242790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480937 0.000000 3 C 1.532922 1.527474 0.000000 4 H 1.080554 2.184212 2.177062 0.000000 5 H 2.184662 1.083509 2.197130 3.084227 0.000000 6 H 2.233951 2.248180 1.080665 2.412274 3.094991 7 C 2.596095 2.559374 1.466620 3.438474 2.654142 8 H 2.801763 2.757201 2.184705 3.811968 2.453692 9 O 3.675836 3.633523 2.370915 4.374700 3.765567 10 C 2.602229 1.505885 2.618988 2.759374 2.194284 11 H 3.468160 2.150945 3.060843 3.735279 2.549908 12 H 3.092158 2.146483 3.509309 3.181754 2.553463 13 H 2.751666 2.152632 2.778543 2.505322 3.088348 14 C 1.488867 2.603718 2.642146 2.161937 2.773579 15 C 2.552974 3.844302 3.421963 2.942610 4.057334 16 C 2.494736 3.053445 3.602616 3.212430 2.782999 17 C 3.827936 5.003201 4.697019 4.248493 5.010536 18 C 3.783527 4.414766 4.834295 4.433112 4.035167 19 H 2.672852 2.721564 3.693159 3.396064 2.272846 20 C 4.283266 5.210466 5.262269 4.828527 4.979597 21 H 4.695988 5.936087 5.447827 5.019359 5.995298 22 H 4.644470 5.058495 5.672195 5.305110 4.525320 23 N 3.002456 4.372918 3.500646 3.077976 4.836298 24 O 2.760966 4.129883 3.227424 2.456512 4.836637 25 O 4.129823 5.413453 4.390148 4.272527 5.788058 26 N 5.752503 6.643486 6.697528 6.274353 6.330618 27 O 6.403807 7.112016 7.377259 6.977777 6.661004 28 O 6.421762 7.448838 7.295834 6.864831 7.228672 6 7 8 9 10 6 H 0.000000 7 C 2.161199 0.000000 8 H 3.112219 1.107305 0.000000 9 O 2.610715 1.211154 2.010693 0.000000 10 C 2.801127 3.826366 4.182209 4.721034 0.000000 11 H 3.135855 4.038271 4.439061 4.765818 1.090118 12 H 3.810467 4.672394 4.841901 5.664018 1.090896 13 H 2.586300 4.167365 4.720051 4.943591 1.090134 14 C 3.499702 3.054263 2.780712 4.149371 3.883427 15 C 4.117052 3.532826 3.299444 4.377001 5.131282 16 C 4.575149 3.859815 3.249764 5.017615 4.243384 17 C 5.457284 4.571626 4.092754 5.350294 6.327360 18 C 5.816876 4.840877 4.063153 5.903810 5.617274 19 H 4.658379 4.090385 3.507594 5.291438 3.695016 20 C 6.164481 5.121619 4.409179 6.028924 6.506971 21 H 6.107686 5.224512 4.819125 5.831486 7.259492 22 H 6.685071 5.653829 4.790478 6.727093 6.154555 23 N 3.846087 3.647094 3.802867 4.178307 5.533284 24 O 3.273279 3.782909 4.216039 4.290126 5.030452 25 O 4.688079 4.205860 4.319576 4.469873 6.635306 26 N 7.603438 6.434876 5.647288 7.259588 7.933832 27 O 8.345498 7.121243 6.235675 8.006118 8.336952 28 O 8.122046 6.964460 6.260026 7.656387 8.773721 11 12 13 14 15 11 H 0.000000 12 H 1.766081 0.000000 13 H 1.765760 1.764797 0.000000 14 C 4.730971 4.140587 4.173865 0.000000 15 C 5.964193 5.471328 5.263114 1.403467 0.000000 16 C 5.034764 4.210661 4.787391 1.397193 2.381518 17 C 7.150362 6.553245 6.549878 2.446595 1.383775 18 C 6.384056 5.521969 6.163281 2.434569 2.761883 19 H 4.419594 3.484092 4.402491 2.136158 3.362985 20 C 7.307413 6.549484 6.908012 2.794945 2.371774 21 H 8.076238 7.540937 7.401271 3.419109 2.144511 22 H 6.863115 5.915001 6.802825 3.412762 3.839992 23 N 6.325854 6.060314 5.413143 2.509108 1.472783 24 O 5.846237 5.605074 4.692456 2.847689 2.313218 25 O 7.355856 7.215259 6.527274 3.536317 2.305411 26 N 8.717148 7.918616 8.361418 4.264231 3.715682 27 O 9.080569 8.197065 8.871639 4.951495 4.676404 28 O 9.573196 8.842427 9.107436 4.952888 4.090913 16 17 18 19 20 16 C 0.000000 17 C 2.776844 0.000000 18 C 1.383818 2.416451 0.000000 19 H 1.079178 3.855988 2.129394 0.000000 20 C 2.383605 1.381102 1.386309 3.360495 0.000000 21 H 3.853641 1.076846 3.394121 4.932765 2.145432 22 H 2.150004 3.387799 1.078206 2.467789 2.140727 23 N 3.754690 2.420282 4.233171 4.636314 3.692241 24 O 4.210790 3.470803 4.953807 4.914997 4.636082 25 O 4.652767 2.707820 4.887659 5.603462 4.070515 26 N 3.730097 2.454140 2.467349 4.594241 1.469295 27 O 4.103830 3.542940 2.721646 4.756098 2.305519 28 O 4.690883 2.708963 3.555256 5.641952 2.308000 21 22 23 24 25 21 H 0.000000 22 H 4.278051 0.000000 23 N 2.606565 5.310879 0.000000 24 O 3.738891 6.015196 1.220680 0.000000 25 O 2.429059 5.938029 1.220987 2.161122 0.000000 26 N 2.670543 2.673056 4.872589 5.897015 4.995912 27 O 3.881480 2.415378 5.949940 6.919717 6.159972 28 O 2.412504 3.883565 4.957195 6.050974 4.810208 26 27 28 26 N 0.000000 27 O 1.221478 0.000000 28 O 1.221082 2.161715 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852797 -0.512547 -0.719188 2 6 0 2.739254 -1.510088 -0.077098 3 6 0 2.867893 -0.043286 0.329251 4 1 0 2.132763 -0.197432 -1.714134 5 1 0 2.282035 -2.130914 0.684162 6 1 0 3.717014 0.513996 -0.039892 7 6 0 2.411355 0.329006 1.672362 8 1 0 1.536339 -0.234312 2.050706 9 8 0 2.934510 1.176987 2.360933 10 6 0 3.858335 -2.166134 -0.841918 11 1 0 4.659918 -2.473899 -0.170277 12 1 0 3.495094 -3.051562 -1.365489 13 1 0 4.277955 -1.484834 -1.582284 14 6 0 0.385616 -0.468244 -0.469903 15 6 0 -0.372886 0.712599 -0.468133 16 6 0 -0.307542 -1.654760 -0.217200 17 6 0 -1.733250 0.728141 -0.215150 18 6 0 -1.671394 -1.676432 0.016019 19 1 0 0.241859 -2.583589 -0.209479 20 6 0 -2.367001 -0.477273 0.014590 21 1 0 -2.280857 1.655284 -0.203713 22 1 0 -2.192146 -2.603035 0.196998 23 7 0 0.246531 2.024110 -0.723771 24 8 0 1.213982 2.067334 -1.466892 25 8 0 -0.256474 2.997617 -0.185181 26 7 0 -3.815054 -0.480071 0.263514 27 8 0 -4.350950 -1.556650 0.477525 28 8 0 -4.399739 0.591729 0.242790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6698432 0.2669830 0.2258999 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1303.5792074973 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1303.5202664054 Hartrees. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29536 LenP2D= 63258. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.61D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15966747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2289 68. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2294 287. Error on total polarization charges = 0.01045 SCF Done: E(RB3LYP) = -911.019232358 A.U. after 14 cycles NFock= 14 Conv=0.88D-10 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 698 NBasis= 698 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 698 NOA= 65 NOB= 65 NVA= 633 NVB= 633 **** Warning!!: The largest alpha MO coefficient is 0.53647054D+02 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Differentiating once with respect to Fermi-contact and electric field gradient. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 33412 LenP2D= 97446. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 87. 87 vectors produced by pass 0 Test12= 4.73D-14 1.15D-09 XBig12= 1.05D+02 2.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.73D-14 1.15D-09 XBig12= 6.85D-01 2.11D-01. 87 vectors produced by pass 2 Test12= 4.73D-14 1.15D-09 XBig12= 1.26D-03 5.63D-03. 87 vectors produced by pass 3 Test12= 4.73D-14 1.15D-09 XBig12= 7.59D-07 1.34D-04. 87 vectors produced by pass 4 Test12= 4.73D-14 1.15D-09 XBig12= 8.74D-10 4.08D-06. 64 vectors produced by pass 5 Test12= 4.73D-14 1.15D-09 XBig12= 8.57D-13 1.02D-07. 8 vectors produced by pass 6 Test12= 4.73D-14 1.15D-09 XBig12= 7.93D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 507 with 87 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 145.4320 Anisotropy = 42.9864 XX= 154.9100 YX= 0.4237 ZX= -19.8299 XY= -10.9670 YY= 142.0497 ZY= 3.7632 XZ= -27.5887 YZ= 9.0143 ZZ= 139.3364 Eigenvalues: 121.9376 140.2689 174.0896 2 C Isotropic = 155.2237 Anisotropy = 33.6294 XX= 171.6324 YX= -1.0452 ZX= -10.5014 XY= 14.5975 YY= 129.3902 ZY= 6.8481 XZ= -7.0568 YZ= 7.6503 ZZ= 164.6486 Eigenvalues: 126.3707 161.6572 177.6434 3 C Isotropic = 138.2419 Anisotropy = 87.2894 XX= 143.0313 YX= -19.8483 ZX= -46.1092 XY= -22.5589 YY= 114.9255 ZY= -1.8465 XZ= -44.3598 YZ= -14.2011 ZZ= 156.7689 Eigenvalues: 87.3453 130.9456 196.4348 4 H Isotropic = 28.2611 Anisotropy = 10.1352 XX= 26.7580 YX= -0.2865 ZX= -4.5360 XY= -1.0985 YY= 25.4492 ZY= -2.6594 XZ= -1.5663 YZ= -4.9244 ZZ= 32.5762 Eigenvalues: 22.8044 26.9610 35.0179 5 H Isotropic = 29.2831 Anisotropy = 9.4566 XX= 29.7644 YX= 1.8247 ZX= -5.0997 XY= 0.1800 YY= 29.3483 ZY= -2.1342 XZ= -2.0530 YZ= -7.2623 ZZ= 28.7366 Eigenvalues: 23.6156 28.6462 35.5875 6 H Isotropic = 29.7097 Anisotropy = 8.3951 XX= 32.4323 YX= 5.9444 ZX= 0.4955 XY= 1.7399 YY= 29.5326 ZY= 2.0187 XZ= -3.6913 YZ= -2.0481 ZZ= 27.1643 Eigenvalues: 26.0255 27.7972 35.3065 7 C Isotropic = -23.6709 Anisotropy = 166.2765 XX= -44.4206 YX= -80.5142 ZX= 57.0706 XY= -82.4097 YY= 3.9836 ZY= -24.0711 XZ= 65.1598 YZ= -8.5052 ZZ= -30.5759 Eigenvalues: -124.2844 -33.9084 87.1801 8 H Isotropic = 23.1611 Anisotropy = 7.3719 XX= 21.9595 YX= -2.1863 ZX= -2.7676 XY= 0.0995 YY= 19.8946 ZY= 0.9653 XZ= 4.0487 YZ= 2.7382 ZZ= 27.6293 Eigenvalues: 19.0150 22.3926 28.0757 9 O Isotropic = -302.2334 Anisotropy = 980.3974 XX= -215.7106 YX= -456.9279 ZX= 71.5245 XY= -473.9035 YY= -278.6990 ZY= -392.9878 XZ= 87.2810 YZ= -340.8332 ZZ= -412.2907 Eigenvalues: -846.3415 -411.7236 351.3648 10 C Isotropic = 165.3230 Anisotropy = 33.2288 XX= 171.0231 YX= -13.7686 ZX= -13.8189 XY= -9.9720 YY= 164.4110 ZY= 4.2171 XZ= -13.6251 YZ= 5.9619 ZZ= 160.5350 Eigenvalues: 150.3514 158.1421 187.4756 11 H Isotropic = 29.9716 Anisotropy = 10.8384 XX= 34.2409 YX= -4.9702 ZX= 2.8384 XY= -3.9169 YY= 28.3054 ZY= -1.0662 XZ= 1.7817 YZ= -0.4168 ZZ= 27.3686 Eigenvalues: 25.7557 26.9621 37.1972 12 H Isotropic = 29.7982 Anisotropy = 10.2917 XX= 27.9367 YX= -1.5244 ZX= -1.2321 XY= 0.2430 YY= 33.5207 ZY= 4.4542 XZ= -0.6458 YZ= 5.7330 ZZ= 27.9372 Eigenvalues: 24.8432 27.8920 36.6593 13 H Isotropic = 30.9628 Anisotropy = 9.4852 XX= 32.0073 YX= 0.1962 ZX= -5.5186 XY= 0.1987 YY= 29.4539 ZY= -1.3636 XZ= -5.2676 YZ= -1.5399 ZZ= 31.4272 Eigenvalues: 26.0592 29.5429 37.2863 14 C Isotropic = 31.3894 Anisotropy = 196.6038 XX= -38.2091 YX= 17.7862 ZX= 28.9870 XY= -4.6973 YY= -21.1983 ZY= 25.2278 XZ= 40.5149 YZ= 18.3549 ZZ= 153.5757 Eigenvalues: -44.6536 -23.6367 162.4586 15 C Isotropic = 25.1090 Anisotropy = 107.1108 XX= 8.5895 YX= -26.8330 ZX= 19.9588 XY= -21.8171 YY= -25.7385 ZY= 17.5602 XZ= 2.2065 YZ= 23.5216 ZZ= 92.4759 Eigenvalues: -42.3838 21.1945 96.5162 16 C Isotropic = 44.4176 Anisotropy = 174.0977 XX= 12.7627 YX= 38.2990 ZX= 22.5648 XY= 39.6234 YY= -32.7383 ZY= 15.8375 XZ= 30.4068 YZ= 13.0102 ZZ= 153.2283 Eigenvalues: -55.1073 27.8774 160.4827 17 C Isotropic = 54.7894 Anisotropy = 176.5831 XX= 10.5484 YX= 20.7629 ZX= 27.9696 XY= 17.0318 YY= -12.4992 ZY= 16.3477 XZ= 26.8781 YZ= 10.9090 ZZ= 166.3189 Eigenvalues: -23.1234 14.9801 172.5115 18 C Isotropic = 48.3407 Anisotropy = 190.8857 XX= 7.9106 YX= -34.8805 ZX= 32.4705 XY= -10.6355 YY= -30.7168 ZY= 22.7126 XZ= 30.8527 YZ= 24.0409 ZZ= 167.8285 Eigenvalues: -46.9434 16.3678 175.5979 19 H Isotropic = 23.5305 Anisotropy = 10.7679 XX= 28.9004 YX= 4.2188 ZX= -1.0017 XY= 2.9090 YY= 22.7084 ZY= -0.6666 XZ= -1.2242 YZ= -1.5215 ZZ= 18.9827 Eigenvalues: 18.6825 21.2000 30.7091 20 C Isotropic = 29.7298 Anisotropy = 106.2338 XX= -37.1284 YX= -0.7841 ZX= 24.3094 XY= 0.9441 YY= 29.8992 ZY= 7.4054 XZ= 19.7265 YZ= 5.7267 ZZ= 96.4186 Eigenvalues: -40.6781 29.3151 100.5523 21 H Isotropic = 22.2939 Anisotropy = 6.2012 XX= 25.7309 YX= 1.7681 ZX= -1.6208 XY= 0.9685 YY= 22.7061 ZY= -0.3143 XZ= -0.8331 YZ= 0.2169 ZZ= 18.4447 Eigenvalues: 18.2366 22.2171 26.4281 22 H Isotropic = 22.7702 Anisotropy = 6.6351 XX= 26.7342 YX= -1.4864 ZX= -1.0928 XY= -0.9126 YY= 22.3992 ZY= -0.2294 XZ= -1.2364 YZ= -0.0496 ZZ= 19.1771 Eigenvalues: 18.9709 22.1460 27.1936 23 N Isotropic = -149.7874 Anisotropy = 285.2062 XX= -121.2531 YX= -55.2045 ZX= 119.0969 XY= -55.8196 YY= -261.8875 ZY= -7.9240 XZ= 129.9616 YZ= -16.1524 ZZ= -66.2214 Eigenvalues: -287.3039 -202.4083 40.3501 24 O Isotropic = -328.2828 Anisotropy = 735.0040 XX= -365.6751 YX= 53.7977 ZX= 404.8291 XY= -115.3188 YY= -444.0439 ZY= -17.4091 XZ= 405.7139 YZ= -183.1404 ZZ= -175.1294 Eigenvalues: -692.8528 -453.7154 161.7199 25 O Isotropic = -322.0791 Anisotropy = 700.1652 XX= -283.0228 YX= -78.5715 ZX= 318.6234 XY= 110.7072 YY= -517.3179 ZY= -186.8547 XZ= 377.2476 YZ= -109.3185 ZZ= -165.8967 Eigenvalues: -664.3469 -446.5881 144.6977 26 N Isotropic = -143.0558 Anisotropy = 280.8477 XX= -275.7384 YX= 6.0051 ZX= 54.2979 XY= 3.8233 YY= -185.3170 ZY= 25.2740 XZ= 54.5881 YZ= 25.7232 ZZ= 31.8879 Eigenvalues: -285.0922 -188.2513 44.1760 27 O Isotropic = -291.4849 Anisotropy = 714.5387 XX= -424.4845 YX= -120.6497 ZX= 118.5019 XY= 72.9870 YY= -605.4790 ZY= 77.0958 XZ= 96.6056 YZ= 112.3770 ZZ= 155.5087 Eigenvalues: -624.3453 -434.9837 184.8742 28 O Isotropic = -290.7566 Anisotropy = 711.7986 XX= -427.5897 YX= 159.2926 ZX= 87.3860 XY= -42.2905 YY= -602.2456 ZY= 96.4733 XZ= 108.2368 YZ= 66.3845 ZZ= 157.5655 Eigenvalues: -623.4432 -432.6024 183.7758 There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 168. 140 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 4.48D+01 2.97D+00. 140 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 4.68D-01 1.28D-01. 140 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 2.51D-03 7.80D-03. 140 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 5.02D-06 3.55D-04. 140 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 2.16D-08 2.07D-05. 140 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 3.78D-11 1.16D-06. 87 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 4.91D-14 4.68D-08. 1 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 4.87D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.89D-15 Solved reduced A of dimension 928 with 140 vectors. Fermi Contact contribution taken from checkpoint file: "chk.chk" There are a total of 635914 grid points. ElSum from density= 259.9999675221 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.106160D+02 0.000000D+00 3 0.394737D+01 0.493217D+01 0.000000D+00 4 0.220461D+02 -0.360122D-01 -0.402463D+00 0.000000D+00 5 -0.239876D+00 0.205099D+02 -0.154532D+00 0.265474D+00 0.000000D+00 6 -0.394878D-01 -0.152543D+00 0.223287D+02 0.327958D+00 0.154918D+00 7 -0.439827D+00 0.214813D+00 0.296178D+02 0.369408D+00 0.896361D+00 8 0.566761D-01 0.108394D+00 0.347837D+01 -0.124779D-01 -0.766681D-02 9 0.605622D+00 0.599206D+00 0.339729D+01 -0.121377D-01 -0.221567D-01 10 0.142702D+00 0.218594D+02 -0.231929D+00 0.647336D+00 0.147794D+00 11 0.142960D+01 -0.569679D+00 0.205385D+00 -0.158367D-01 0.102816D+00 12 0.807584D-01 -0.330448D+00 0.126233D+01 -0.176190D-01 0.105494D+00 13 0.423250D+00 -0.790352D+00 0.293071D+00 -0.107926D-01 0.435150D+00 14 0.287698D+02 -0.697989D-01 -0.819181D+00 -0.250448D+00 0.630484D+00 15 0.542972D+00 0.107277D+01 0.350955D+00 0.272419D+00 -0.464268D-01 16 0.174485D+01 0.215641D+01 0.113778D+01 0.375613D+00 0.178292D-02 17 0.101676D+01 0.693252D-01 -0.155423D+00 -0.185496D+00 0.809059D-02 18 0.200817D+01 0.184716D+00 -0.239372D-01 -0.123121D+00 -0.686617D-04 19 0.647644D+00 0.453909D-01 -0.119931D-01 -0.399304D-01 -0.136920D-01 20 -0.466685D+00 0.641567D-01 0.188084D+00 0.198109D+00 0.640578D-02 21 0.138629D+00 0.316530D-01 0.115527D-01 0.149015D-01 -0.101105D-02 22 0.300806D-01 -0.424548D-02 0.219937D-01 0.209267D-01 0.211498D-02 23 0.770475D-01 -0.150673D+00 -0.715773D-01 -0.855094D-01 0.211124D-01 24 0.214422D+01 0.710483D+00 0.491181D+00 0.234721D+00 0.142191D+00 25 -0.314066D-02 0.305958D-01 0.903629D-01 0.531875D-01 0.104560D-01 26 0.181847D+00 0.523456D-02 -0.806829D-01 -0.101743D+00 -0.285662D-03 27 -0.814079D-02 -0.234749D-02 0.154691D-01 0.233670D-01 0.235040D-04 28 -0.285426D-01 0.769371D-02 0.216780D-01 0.337175D-01 0.194298D-02 6 7 8 9 10 6 0.000000D+00 7 -0.670662D-01 0.000000D+00 8 0.275380D+00 0.223971D+02 0.000000D+00 9 0.407077D+00 -0.130037D+02 0.180749D+01 0.000000D+00 10 0.653113D+00 0.593421D+00 0.577942D-02 0.228180D-01 0.000000D+00 11 -0.967188D-02 -0.267240D-03 0.383473D-03 0.198414D-01 0.166643D+02 12 -0.152655D-01 0.637312D-01 -0.218059D-03 0.857028D-01 0.164956D+02 13 -0.906949D-02 -0.177974D-01 0.827516D-02 0.841972D-02 0.165512D+02 14 0.246253D+00 0.164492D+01 -0.179916D-01 -0.657849D-01 0.644762D+00 15 -0.243401D-01 -0.595937D-01 0.268025D-01 0.350773D-01 0.159299D+00 16 0.145112D+00 -0.370521D-01 0.322698D-01 0.587896D-01 -0.144890D-01 17 0.706349D-02 0.382959D-01 -0.860907D-02 -0.108890D-01 0.323762D-01 18 0.535197D-01 -0.956309D-02 -0.378709D-02 0.270045D-03 -0.105141D-01 19 0.117507D-01 -0.535984D-03 0.760027D-03 -0.193441D-02 -0.179074D-02 20 -0.874267D-02 -0.372169D-02 0.746721D-02 0.108179D-01 -0.980355D-03 21 -0.932125D-03 0.263205D-02 0.993765D-03 0.138865D-02 0.477175D-02 22 -0.662388D-03 -0.982157D-03 0.501546D-03 0.503569D-03 -0.607814D-03 23 0.104918D-01 -0.131826D-01 0.421292D-02 0.176220D-02 0.163008D-01 24 0.683964D-02 -0.392263D-01 0.130588D-02 0.116208D-01 -0.291646D-01 25 -0.464394D-02 -0.165817D-01 0.316188D-03 0.176834D-01 0.192043D-02 26 0.663791D-02 0.222778D-02 -0.426362D-02 -0.618277D-02 -0.188833D-02 27 -0.866741D-03 -0.824966D-03 0.169235D-02 0.255796D-02 0.235406D-02 28 -0.190735D-02 -0.247764D-02 0.237728D-02 0.279934D-02 -0.653675D-03 11 12 13 14 15 11 0.000000D+00 12 -0.473984D+00 0.000000D+00 13 -0.465522D+00 -0.475882D+00 0.000000D+00 14 0.140446D+00 0.471348D-02 -0.257345D-01 0.000000D+00 15 0.710985D-01 0.693712D-02 0.743961D-02 0.383507D+02 0.000000D+00 16 0.117286D-01 0.783040D-02 0.449299D-02 0.336669D+02 0.216914D+01 17 0.116595D-01 0.367688D-03 -0.240128D-02 0.796406D+00 0.397877D+02 18 -0.251457D-02 0.884474D-04 -0.522917D-03 -0.433927D+00 0.245246D+01 19 0.861677D-03 0.342818D-03 0.582233D-03 0.362551D+00 0.125680D+01 20 0.443232D-03 0.104495D-02 0.251803D-02 0.255840D+01 0.237338D+01 21 0.298834D-02 0.418948D-03 0.190434D-03 0.682333D+00 -0.400356D+00 22 0.000000D+00 -0.769791D-04 -0.135155D-03 0.106453D+01 -0.188149D+00 23 -0.239279D-02 -0.166093D-02 -0.177926D-02 0.248807D+01 0.201030D+02 24 0.385624D-02 0.346901D-03 0.703536D-02 -0.159725D+00 0.315543D+01 25 0.925072D-03 -0.112330D-03 0.162461D-02 0.143288D+00 0.351619D+01 26 -0.295550D-03 -0.382792D-03 -0.141610D-02 -0.650056D+00 0.325222D+01 27 -0.125612D-03 0.231236D-03 0.149275D-03 0.198023D+00 0.407835D-01 28 0.462846D-03 0.334514D-03 0.101938D-02 0.227768D+00 -0.418228D-01 16 17 18 19 20 16 0.000000D+00 17 0.189552D+01 0.000000D+00 18 0.329413D+02 0.106945D+01 0.000000D+00 19 0.220913D+02 -0.148324D+00 0.466580D+00 0.000000D+00 20 0.971858D+00 0.398893D+02 0.378231D+02 0.138694D+01 0.000000D+00 21 -0.355439D-01 0.229172D+02 0.685846D+00 0.114881D-01 -0.464681D+00 22 0.324848D+00 0.643136D+00 0.225097D+02 0.323469D+00 -0.308099D+00 23 0.280872D+01 0.326061D+01 -0.576947D+00 0.320572D+00 0.324766D+01 24 -0.983806D-01 0.139616D+00 0.561669D-01 0.433031D-02 0.191659D-01 25 0.126168D+00 0.155880D+01 0.159816D+00 0.285523D-01 -0.230452D-01 26 0.271819D+01 0.302864D+01 0.236846D+01 0.245081D+00 0.209335D+02 27 0.435514D-01 0.486556D-01 0.163642D+01 0.142876D-01 0.385655D+01 28 0.250510D-02 0.169271D+01 -0.356752D-02 0.440794D-01 0.370152D+01 21 22 23 24 25 21 0.000000D+00 22 0.805919D-01 0.000000D+00 23 0.867890D+00 0.579765D-01 0.000000D+00 24 -0.509807D-01 -0.159324D-01 -0.809650D+02 0.000000D+00 25 0.144664D-01 -0.118489D-01 -0.817921D+02 0.282033D+01 0.000000D+00 26 0.748503D+00 0.640643D+00 0.538481D+00 0.101659D+00 0.146630D-01 27 -0.555234D-01 -0.149326D-02 0.483728D-01 0.858171D-02 -0.655788D-02 28 -0.167203D-01 -0.544659D-01 0.253209D-01 -0.124512D-01 -0.402203D-02 26 27 28 26 0.000000D+00 27 -0.811642D+02 0.000000D+00 28 -0.813318D+02 0.279397D+01 0.000000D+00 Fermi Contact (FC) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.209509D+02 0.000000D+00 3 0.779023D+01 0.973377D+01 0.000000D+00 4 0.172994D+03 -0.282584D+00 -0.315809D+01 0.000000D+00 5 -0.188229D+01 0.160939D+03 -0.121260D+01 0.828279D+01 0.000000D+00 6 -0.309857D+00 -0.119699D+01 0.175211D+03 0.102323D+02 0.483342D+01 7 -0.868010D+00 0.423940D+00 0.584515D+02 0.289871D+01 0.703366D+01 8 0.444732D+00 0.850560D+00 0.272944D+02 -0.389310D+00 -0.239204D+00 9 -0.644491D+00 -0.637663D+00 -0.361533D+01 0.513578D-01 0.937513D-01 10 0.281627D+00 0.431401D+02 -0.457718D+00 0.507958D+01 0.115972D+01 11 0.112179D+02 -0.447022D+01 0.161164D+01 -0.494105D+00 0.320785D+01 12 0.633703D+00 -0.259299D+01 0.990541D+01 -0.549711D+00 0.329140D+01 13 0.332120D+01 -0.620182D+01 0.229970D+01 -0.336728D+00 0.135767D+02 14 0.567779D+02 -0.137750D+00 -0.161668D+01 -0.196524D+01 0.494735D+01 15 0.107157D+01 0.211714D+01 0.692619D+00 0.213765D+01 -0.364306D+00 16 0.344350D+01 0.425573D+01 0.224545D+01 0.294740D+01 0.139904D-01 17 0.200660D+01 0.136815D+00 -0.306730D+00 -0.145557D+01 0.634861D-01 18 0.396318D+01 0.364541D+00 -0.472406D-01 -0.966115D+00 -0.538782D-03 19 0.508200D+01 0.356178D+00 -0.941088D-01 -0.124583D+01 -0.427190D+00 20 -0.921013D+00 0.126615D+00 0.371189D+00 0.155454D+01 0.502655D-01 21 0.108781D+01 0.248378D+00 0.906531D-01 0.464925D+00 -0.315447D-01 22 0.236039D+00 -0.333138D-01 0.172583D+00 0.652912D+00 0.659871D-01 23 0.437023D-01 -0.854636D-01 -0.405995D-01 -0.192848D+00 0.476146D-01 24 -0.228184D+01 -0.756082D+00 -0.522705D+00 -0.993168D+00 -0.601647D+00 25 0.334223D-02 -0.325595D-01 -0.961625D-01 -0.225051D+00 -0.442423D-01 26 0.103146D+00 0.296911D-02 -0.457644D-01 -0.229459D+00 -0.644249D-03 27 0.866328D-02 0.249815D-02 -0.164620D-01 -0.988723D-01 -0.994519D-04 28 0.303745D-01 -0.818749D-02 -0.230693D-01 -0.142668D+00 -0.822126D-02 6 7 8 9 10 6 0.000000D+00 7 -0.526262D+00 0.000000D+00 8 0.859184D+01 0.175748D+03 0.000000D+00 9 -0.172245D+01 0.138383D+02 -0.764799D+01 0.000000D+00 10 0.512492D+01 0.117113D+01 0.453506D-01 -0.242825D-01 0.000000D+00 11 -0.301762D+00 -0.209701D-02 0.119643D-01 -0.839544D-01 0.130764D+03 12 -0.476284D+00 0.500092D+00 -0.680345D-02 -0.362632D+00 0.129440D+03 13 -0.282968D+00 -0.139654D+00 0.258185D+00 -0.356261D-01 0.129876D+03 14 0.193232D+01 0.324629D+01 -0.141178D+00 0.700070D-01 0.127245D+01 15 -0.190994D+00 -0.117610D+00 0.210317D+00 -0.373286D-01 0.314381D+00 16 0.113868D+01 -0.731231D-01 0.253218D+00 -0.625628D-01 -0.285945D-01 17 0.554265D-01 0.755780D-01 -0.675545D-01 0.115878D-01 0.638952D-01 18 0.419964D+00 -0.188730D-01 -0.297169D-01 -0.287376D-03 -0.207499D-01 19 0.366622D+00 -0.420582D-02 0.237128D-01 0.818503D-02 -0.140518D-01 20 -0.686028D-01 -0.734485D-02 0.585945D-01 -0.115122D-01 -0.193475D-02 21 -0.290823D-01 0.206534D-01 0.310054D-01 -0.587574D-02 0.374435D-01 22 -0.206665D-01 -0.770689D-02 0.156482D-01 -0.213074D-02 -0.476946D-02 23 0.236620D-01 -0.747736D-02 0.950133D-02 -0.538980D-03 0.924603D-02 24 -0.289404D-01 0.417439D-01 -0.552552D-02 0.666846D-02 0.310364D-01 25 0.196498D-01 0.176460D-01 -0.133788D-02 0.101474D-01 -0.204368D-02 26 0.149704D-01 0.126363D-02 -0.961567D-02 0.189104D-02 -0.107108D-02 27 0.366742D-02 0.877913D-03 -0.716078D-02 0.146785D-02 -0.250514D-02 28 0.807052D-02 0.263665D-02 -0.100589D-01 0.160636D-02 0.695628D-03 11 12 13 14 15 11 0.000000D+00 12 -0.147883D+02 0.000000D+00 13 -0.145243D+02 -0.148475D+02 0.000000D+00 14 0.110207D+01 0.369862D-01 -0.201936D+00 0.000000D+00 15 0.557903D+00 0.544349D-01 0.583779D-01 0.756860D+02 0.000000D+00 16 0.920332D-01 0.614444D-01 0.352560D-01 0.664425D+02 0.428084D+01 17 0.914906D-01 0.288521D-02 -0.188426D-01 0.157173D+01 0.785220D+02 18 -0.197316D-01 0.694038D-03 -0.410328D-02 -0.856366D+00 0.483999D+01 19 0.268843D-01 0.106959D-01 0.181656D-01 0.284490D+01 0.986202D+01 20 0.347800D-02 0.819959D-02 0.197587D-01 0.504907D+01 0.468392D+01 21 0.932361D-01 0.130712D-01 0.594153D-02 0.535420D+01 -0.314155D+01 22 0.180051D-04 -0.240174D-02 -0.421683D-02 0.835324D+01 -0.147639D+01 23 -0.539643D-02 -0.374587D-02 -0.401274D-02 0.141126D+01 0.114027D+02 24 -0.163168D-01 -0.146783D-02 -0.297685D-01 0.169976D+00 -0.335795D+01 25 -0.391423D-02 0.475297D-03 -0.687419D-02 -0.152485D+00 -0.374186D+01 26 -0.666549D-03 -0.863304D-03 -0.319371D-02 -0.368720D+00 0.184470D+01 27 0.531498D-03 -0.978424D-03 -0.631623D-03 -0.210732D+00 -0.434010D-01 28 -0.195843D-02 -0.141542D-02 -0.431326D-02 -0.242386D+00 0.445070D-01 16 17 18 19 20 16 0.000000D+00 17 0.374085D+01 0.000000D+00 18 0.650105D+02 0.211058D+01 0.000000D+00 19 0.173348D+03 -0.116389D+01 0.366121D+01 0.000000D+00 20 0.191799D+01 0.787225D+02 0.746447D+02 0.108831D+02 0.000000D+00 21 -0.278910D+00 0.179829D+03 0.538177D+01 0.358429D+00 -0.364631D+01 22 0.254905D+01 0.504662D+01 0.176632D+03 0.100922D+02 -0.241762D+01 23 0.159314D+01 0.184946D+01 -0.327251D+00 0.722981D+00 0.184211D+01 24 0.104695D+00 -0.148577D+00 -0.597718D-01 -0.183227D-01 -0.203960D-01 25 -0.134266D+00 -0.165884D+01 -0.170073D+00 -0.120812D+00 0.245242D-01 26 0.154179D+01 0.171788D+01 0.134342D+01 0.552727D+00 0.118737D+02 27 -0.463466D-01 -0.517784D-01 -0.174145D+01 -0.604548D-01 -0.410407D+01 28 -0.266587D-02 -0.180135D+01 0.379649D-02 -0.186512D+00 -0.393908D+01 21 22 23 24 25 21 0.000000D+00 22 0.251446D+01 0.000000D+00 23 0.195734D+01 0.130754D+00 0.000000D+00 24 0.215713D+00 0.674144D-01 0.247637D+02 0.000000D+00 25 -0.612112D-01 0.501357D-01 0.250167D+02 0.161841D+01 0.000000D+00 26 0.168809D+01 0.144483D+01 0.877848D-01 -0.310931D-01 -0.448477D-02 27 0.234935D+00 0.631840D-02 -0.147952D-01 0.492450D-02 -0.376315D-02 28 0.707483D-01 0.230460D+00 -0.774459D-02 -0.714496D-02 -0.230799D-02 26 27 28 26 0.000000D+00 27 0.248246D+02 0.000000D+00 28 0.248759D+02 0.160328D+01 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.173848D+00 0.000000D+00 3 -0.129825D-01 -0.225577D-01 0.000000D+00 4 0.465700D-01 -0.119258D-01 -0.105899D-01 0.000000D+00 5 -0.675144D-02 0.462598D-01 -0.101906D-01 0.428715D-03 0.000000D+00 6 -0.132082D-01 -0.779971D-02 0.487339D-01 0.532328D-02 -0.194989D-03 7 0.422543D-01 0.373842D-01 0.214662D+00 0.882331D-03 -0.178051D-02 8 -0.548168D-02 -0.637535D-02 0.350852D-02 0.392152D-03 0.157733D-02 9 -0.200396D+00 -0.265998D+00 0.350589D-01 -0.307070D-01 -0.137113D-01 10 -0.799147D-02 0.443319D+00 -0.936261D-02 -0.551043D-02 0.659156D-02 11 0.154252D-02 0.112775D-01 0.166463D-02 -0.275625D-03 0.222780D-02 12 0.389238D-02 0.115215D-01 0.262633D-02 0.523972D-03 0.206909D-02 13 -0.560594D-02 0.114429D-01 -0.569523D-02 0.130208D-02 0.198507D-03 14 0.323758D+00 0.259411D-02 -0.482379D-01 0.111726D-01 -0.376492D-02 15 -0.395104D-02 -0.416023D-02 0.313101D-01 0.968537D-03 -0.179015D-03 16 0.255711D-02 -0.409311D-02 0.113271D-01 -0.129457D-02 -0.680713D-02 17 0.192660D-01 0.460365D-02 -0.102624D-01 0.123208D-03 -0.191013D-02 18 0.202067D-01 0.233448D-02 0.745662D-02 -0.116516D-02 0.527586D-03 19 -0.544256D-02 -0.830904D-02 -0.389581D-02 -0.845810D-04 -0.747361D-03 20 0.823605D-02 -0.551224D-02 0.128308D-01 -0.183941D-02 -0.179434D-02 21 0.555527D-03 -0.479557D-03 -0.902683D-03 -0.802999D-04 -0.189960D-03 22 0.132124D-02 0.144058D-03 -0.107851D-03 -0.124896D-03 -0.118162D-03 23 -0.165826D-01 -0.344638D-02 0.139704D-01 -0.521714D-02 -0.163049D-02 24 -0.345494D-01 -0.166486D-01 -0.796228D-01 0.420345D-01 -0.230458D-02 25 -0.297601D-01 -0.740754D-04 0.117057D+00 -0.329564D-01 -0.244291D-04 26 0.145099D-02 0.137275D-02 -0.188737D-02 0.139192D-02 0.896972D-03 27 0.841545D-02 -0.122220D-02 0.113462D-01 -0.129387D-02 -0.491528D-03 28 0.897217D-02 -0.230081D-02 0.984274D-02 -0.852467D-03 -0.144863D-02 6 7 8 9 10 6 0.000000D+00 7 -0.567169D-02 0.000000D+00 8 -0.794945D-03 0.614894D-01 0.000000D+00 9 -0.134579D-01 0.160788D+01 0.146938D+00 0.000000D+00 10 -0.506776D-02 -0.108034D-01 0.273446D-02 -0.200137D-01 0.000000D+00 11 0.715612D-03 -0.115443D-02 0.160084D-04 0.783967D-02 0.352350D-01 12 -0.152929D-03 -0.290670D-03 0.258749D-03 -0.574399D-02 0.342510D-01 13 0.145014D-02 0.308329D-02 0.253856D-03 -0.569905D-02 0.336200D-01 14 0.674199D-02 -0.107255D-01 -0.137978D-01 -0.235056D-01 0.450670D-02 15 -0.287064D-02 -0.883673D-02 0.385235D-02 -0.196715D-01 0.232839D-02 16 0.187383D-03 -0.488050D-02 0.456774D-02 -0.231057D-01 -0.689537D-03 17 0.104387D-02 -0.415405D-03 0.625361D-03 0.771385D-02 0.933697D-03 18 0.161391D-03 0.160385D-02 0.480839D-03 -0.406797D-02 0.786038D-03 19 0.439562D-04 -0.944048D-03 0.192206D-03 -0.545209D-02 -0.103129D-02 20 -0.305502D-02 -0.880453D-03 0.556834D-02 -0.206068D-01 -0.117160D-02 21 0.113354D-03 -0.979142D-03 -0.330475D-04 0.250241D-02 0.204003D-03 22 -0.736340D-05 0.288990D-03 -0.102308D-03 -0.128799D-02 -0.572721D-04 23 0.117703D-02 -0.457200D-02 -0.343820D-02 0.137352D-01 -0.892507D-03 24 -0.302434D-01 0.103451D-03 0.483009D-02 -0.124871D-01 0.302244D-03 25 0.241462D-01 0.419067D-02 0.206349D-02 -0.186963D-01 -0.149475D-03 26 0.688457D-03 0.106675D-03 -0.202044D-03 -0.176576D-03 0.590127D-03 27 -0.133521D-02 0.747833D-04 0.219268D-02 -0.798831D-02 -0.592231D-03 28 -0.170398D-02 -0.466296D-03 0.328904D-02 -0.215818D-01 -0.914785D-03 11 12 13 14 15 11 0.000000D+00 12 0.125549D-01 0.000000D+00 13 0.122430D-01 0.121813D-01 0.000000D+00 14 0.169531D-02 0.114718D-03 0.378759D-02 0.000000D+00 15 0.103349D-03 0.816513D-03 -0.555485D-03 0.658805D+00 0.000000D+00 16 -0.629337D-03 -0.268352D-03 -0.114323D-02 0.666461D+00 -0.413407D+00 17 -0.206386D-03 -0.595994D-03 0.290117D-04 -0.421588D+00 0.731137D+00 18 0.264343D-03 0.432755D-03 0.350520D-03 -0.328931D+00 0.815813D+00 19 -0.587960D-04 0.148875D-03 -0.525588D-04 -0.444543D-03 -0.825512D-02 20 -0.623560D-03 -0.772311D-03 -0.897031D-03 0.847269D+00 -0.412511D+00 21 -0.102921D-04 -0.143347D-04 -0.486392D-04 -0.770412D-02 -0.438399D-02 22 -0.376557D-04 -0.294725D-04 -0.201742D-04 -0.103980D-01 0.686046D-02 23 -0.279916D-03 -0.644693D-03 -0.659142D-03 0.248737D-01 0.570841D+00 24 -0.112083D-02 0.168204D-02 0.177846D-02 0.226045D+00 0.815091D-01 25 0.710686D-03 -0.150149D-02 -0.146524D-02 0.265557D+00 0.592059D-01 26 0.317565D-03 0.418602D-03 0.446673D-03 -0.726587D-01 0.104334D+00 27 -0.227529D-03 -0.143835D-03 -0.400512D-03 0.321588D+00 -0.107717D-01 28 -0.547577D-03 -0.668324D-03 -0.497983D-03 0.440676D+00 -0.198220D+00 16 17 18 19 20 16 0.000000D+00 17 0.808998D+00 0.000000D+00 18 0.676925D+00 -0.412998D+00 0.000000D+00 19 0.569623D-01 0.480449D-02 0.466290D-02 0.000000D+00 20 -0.414817D+00 0.691970D+00 0.630040D+00 -0.723122D-02 0.000000D+00 21 0.792115D-02 0.745845D-01 -0.638997D-02 0.423622D-02 -0.286605D-02 22 0.269286D-02 -0.632677D-02 0.706691D-01 0.180517D-02 -0.745881D-03 23 0.671260D-01 -0.464990D-02 -0.352417D-01 0.133350D-02 0.778281D-01 24 -0.105300D+00 0.213372D+00 0.247650D+00 0.153637D-02 -0.626554D-01 25 -0.853123D-01 0.269975D+00 0.272563D+00 -0.573731D-02 -0.126603D+00 26 0.110191D+00 -0.108718D-01 0.305555D-04 0.196140D-02 0.605757D+00 27 -0.168244D+00 0.674642D+00 0.312461D+00 -0.127855D-02 0.627362D-02 28 -0.582567D-01 0.363523D+00 0.646040D+00 -0.398941D-02 -0.469468D-02 21 22 23 24 25 21 0.000000D+00 22 0.720463D-03 0.000000D+00 23 -0.111040D-01 0.379414D-02 0.000000D+00 24 -0.347875D-01 0.474521D-02 -0.804325D+00 0.000000D+00 25 0.946001D-02 -0.307167D-03 -0.708102D+00 0.161441D+02 0.000000D+00 26 -0.126138D-01 -0.120782D-01 -0.986640D-02 -0.126033D-02 0.632982D-02 27 -0.486064D-01 0.324835D-01 -0.974436D-02 0.735168D-03 -0.393883D-01 28 0.323622D-01 -0.472252D-01 0.556522D-02 -0.543811D-01 -0.417386D-01 26 27 28 26 0.000000D+00 27 -0.642376D+00 0.000000D+00 28 -0.605309D+00 0.154283D+02 0.000000D+00 Spin-dipolar (SD) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.343093D+00 0.000000D+00 3 -0.256213D-01 -0.445182D-01 0.000000D+00 4 0.365431D+00 -0.935806D-01 -0.830978D-01 0.000000D+00 5 -0.529779D-01 0.362996D+00 -0.799644D-01 0.133759D-01 0.000000D+00 6 -0.103644D+00 -0.612035D-01 0.382410D+00 0.166086D+00 -0.608366D-02 7 0.833899D-01 0.737786D-01 0.423641D+00 0.692356D-02 -0.139715D-01 8 -0.430142D-01 -0.500268D-01 0.275310D-01 0.122351D-01 0.492125D-01 9 0.213257D+00 0.283070D+00 -0.373090D-01 0.129930D+00 0.580163D-01 10 -0.157714D-01 0.874901D+00 -0.184773D-01 -0.432398D-01 0.517233D-01 11 0.121040D-01 0.884937D-01 0.130622D-01 -0.859948D-02 0.695074D-01 12 0.305431D-01 0.904084D-01 0.206086D-01 0.163479D-01 0.645554D-01 13 -0.439892D-01 0.897913D-01 -0.446899D-01 0.406247D-01 0.619342D-02 14 0.638944D+00 0.511954D-02 -0.951987D-01 0.876703D-01 -0.295429D-01 15 -0.779747D-02 -0.821032D-02 0.617913D-01 0.760002D-02 -0.140472D-02 16 0.504651D-02 -0.807786D-02 0.223544D-01 -0.101584D-01 -0.534149D-01 17 0.380219D-01 0.908541D-02 -0.202531D-01 0.966801D-03 -0.149886D-01 18 0.398783D-01 0.460715D-02 0.147158D-01 -0.914290D-02 0.413992D-02 19 -0.427072D-01 -0.652002D-01 -0.305701D-01 -0.263892D-02 -0.233176D-01 20 0.162540D-01 -0.108785D-01 0.253220D-01 -0.144337D-01 -0.140800D-01 21 0.435917D-02 -0.376303D-02 -0.708326D-02 -0.250535D-02 -0.592674D-02 22 0.103676D-01 0.113041D-02 -0.846295D-03 -0.389674D-02 -0.368666D-02 23 -0.940584D-02 -0.195483D-02 0.792418D-02 -0.117661D-01 -0.367721D-02 24 0.367668D-01 0.177171D-01 0.847331D-01 -0.177860D+00 0.975131D-02 25 0.316701D-01 0.788297D-04 -0.124570D+00 0.139448D+00 0.103366D-03 26 0.823018D-03 0.778640D-03 -0.107054D-02 0.313918D-02 0.202293D-02 27 -0.895556D-02 0.130065D-02 -0.120744D-01 0.547471D-02 0.207979D-02 28 -0.954801D-02 0.244848D-02 -0.104745D-01 0.360702D-02 0.612957D-02 6 7 8 9 10 6 0.000000D+00 7 -0.445052D-01 0.000000D+00 8 -0.248022D-01 0.482502D+00 0.000000D+00 9 0.569438D-01 -0.171107D+01 -0.621736D+00 0.000000D+00 10 -0.397662D-01 -0.213208D-01 0.214571D-01 0.212982D-01 0.000000D+00 11 0.223271D-01 -0.905867D-02 0.499460D-03 -0.331718D-01 0.276486D+00 12 -0.477139D-02 -0.228086D-02 0.807295D-02 0.243044D-01 0.268765D+00 13 0.452444D-01 0.241943D-01 0.792031D-02 0.241143D-01 0.263813D+00 14 0.529037D-01 -0.211670D-01 -0.108270D+00 0.250142D-01 0.889408D-02 15 -0.225256D-01 -0.174395D-01 0.302290D-01 0.209340D-01 0.459514D-02 16 0.147037D-02 -0.963179D-02 0.358426D-01 0.245887D-01 -0.136082D-02 17 0.819116D-02 -0.819813D-03 0.490714D-02 -0.820893D-02 0.184267D-02 18 0.126642D-02 0.316524D-02 0.377310D-02 0.432905D-02 0.155127D-02 19 0.137143D-02 -0.740785D-02 0.599681D-02 0.230693D-01 -0.809240D-02 20 -0.239724D-01 -0.173760D-02 0.436942D-01 0.219294D-01 -0.231219D-02 21 0.353664D-02 -0.768323D-02 -0.103108D-02 -0.105884D-01 0.160079D-02 22 -0.229738D-03 0.226767D-02 -0.319201D-02 0.544984D-02 -0.449409D-03 23 0.265454D-02 -0.259329D-02 -0.775411D-02 -0.420100D-02 -0.506241D-03 24 0.127968D+00 -0.110090D-03 -0.204374D-01 -0.716556D-02 -0.321643D-03 25 -0.102169D+00 -0.445963D-02 -0.873119D-02 -0.107286D-01 0.159068D-03 26 0.155267D-02 0.605076D-04 -0.455667D-03 0.540070D-04 0.334727D-03 27 0.564963D-02 -0.795829D-04 -0.927784D-02 -0.458399D-02 0.630241D-03 28 0.721000D-02 0.496224D-03 -0.139168D-01 -0.123844D-01 0.973497D-03 11 12 13 14 15 11 0.000000D+00 12 0.391713D+00 0.000000D+00 13 0.381982D+00 0.380056D+00 0.000000D+00 14 0.133029D-01 0.900183D-03 0.297209D-01 0.000000D+00 15 0.810972D-03 0.640710D-02 -0.435884D-02 0.130017D+01 0.000000D+00 16 -0.493835D-02 -0.210573D-02 -0.897079D-02 0.131528D+01 -0.815868D+00 17 -0.161949D-02 -0.467671D-02 0.227652D-03 -0.832014D+00 0.144292D+01 18 0.207428D-02 0.339579D-02 0.275050D-02 -0.649154D+00 0.161003D+01 19 -0.183443D-02 0.464490D-02 -0.163983D-02 -0.348828D-02 -0.647771D-01 20 -0.489301D-02 -0.606025D-02 -0.703891D-02 0.167211D+01 -0.814100D+00 21 -0.321112D-03 -0.447244D-03 -0.151754D-02 -0.604535D-01 -0.344008D-01 22 -0.117486D-02 -0.919541D-03 -0.629436D-03 -0.815921D-01 0.538333D-01 23 -0.631290D-03 -0.145397D-02 -0.148655D-02 0.141087D-01 0.323788D+00 24 0.474254D-02 -0.711717D-02 -0.752513D-02 -0.240553D+00 -0.867404D-01 25 -0.300711D-02 0.635323D-02 0.619981D-02 -0.282600D+00 -0.630058D-01 26 0.716199D-03 0.944067D-03 0.100737D-02 -0.412129D-01 0.591793D-01 27 0.962737D-03 0.608603D-03 0.169468D-02 -0.342228D+00 0.114630D-01 28 0.231695D-02 0.282786D-02 0.210710D-02 -0.468959D+00 0.210942D+00 16 17 18 19 20 16 0.000000D+00 17 0.159658D+01 0.000000D+00 18 0.133593D+01 -0.815063D+00 0.000000D+00 19 0.446977D+00 0.377004D-01 0.365893D-01 0.000000D+00 20 -0.818652D+00 0.136562D+01 0.124340D+01 -0.567427D-01 0.000000D+00 21 0.621565D-01 0.585257D+00 -0.501414D-01 0.132170D+00 -0.224896D-01 22 0.211306D-01 -0.496456D-01 0.554533D+00 0.563211D-01 -0.585286D-02 23 0.380747D-01 -0.263748D-02 -0.199895D-01 0.300742D-02 0.441450D-01 24 0.112058D+00 -0.227066D+00 -0.263545D+00 -0.650082D-02 0.666767D-01 25 0.907877D-01 -0.287303D+00 -0.290057D+00 0.242761D-01 0.134729D+00 26 0.625016D-01 -0.616663D-02 0.173315D-04 0.442351D-02 0.343593D+00 27 0.179042D+00 -0.717941D+00 -0.332515D+00 0.540991D-02 -0.667627D-02 28 0.619956D-01 -0.386854D+00 -0.687503D+00 0.168803D-01 0.499598D-02 21 22 23 24 25 21 0.000000D+00 22 0.224784D-01 0.000000D+00 23 -0.250428D-01 0.855687D-02 0.000000D+00 24 0.147195D+00 -0.200783D-01 0.246008D+00 0.000000D+00 25 -0.400279D-01 0.129971D-02 0.216578D+00 0.926408D+01 0.000000D+00 26 -0.284477D-01 -0.272397D-01 -0.160845D-02 0.385481D-03 -0.193602D-02 27 0.205667D+00 -0.137446D+00 0.298038D-02 0.421866D-03 -0.226025D-01 28 -0.136933D+00 0.199823D+00 -0.170216D-02 -0.312058D-01 -0.239511D-01 26 27 28 26 0.000000D+00 27 0.196475D+00 0.000000D+00 28 0.185138D+00 0.885332D+01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.114556D+01 0.000000D+00 3 -0.394705D+00 -0.534153D+00 0.000000D+00 4 0.357398D-01 -0.424936D-02 0.824926D-02 0.000000D+00 5 -0.877225D-02 0.661990D-01 0.139506D-01 0.626947D-01 0.000000D+00 6 0.153445D-01 0.266600D-01 0.445629D-01 -0.207576D-01 0.616328D-01 7 -0.169146D+00 -0.159120D+00 -0.162308D+01 0.221514D-01 -0.585157D-01 8 -0.137733D-01 -0.111279D-01 -0.542237D-01 0.370642D-01 -0.606459D-01 9 -0.294034D+00 -0.237849D+00 -0.194080D+01 0.827284D-02 -0.565060D-01 10 -0.114339D+00 -0.319848D+00 -0.865611D-01 -0.177056D-01 0.149024D-01 11 0.292217D-01 -0.111530D-02 -0.463189D-02 0.320630D-01 0.926849D-02 12 -0.295455D-02 0.310804D-02 0.291815D-01 -0.155430D-02 0.954183D-02 13 -0.176871D-01 0.732449D-02 -0.982694D-02 -0.525075D-01 0.667566D-01 14 -0.873286D+00 -0.106045D+00 -0.157218D+00 -0.284880D-01 -0.468655D-01 15 -0.158048D+00 -0.360638D-03 -0.580933D-01 -0.335625D-01 0.620086D-02 16 -0.160889D+00 -0.942880D-01 0.712196D-02 0.296461D-02 -0.524261D-01 17 0.323734D-01 0.285668D-01 0.111228D-01 0.168873D-01 0.607421D-02 18 0.419403D-01 0.164608D-01 0.245439D-01 0.166586D-01 -0.452589D-02 19 -0.404293D-01 -0.545907D-01 0.378249D-02 0.131254D-01 -0.845048D-01 20 -0.138986D-01 0.766297D-02 -0.267400D-02 0.115146D-01 -0.174367D-02 21 0.222856D-01 0.231837D-01 0.166473D-01 0.230950D-01 0.195270D-01 22 0.201213D-01 0.793477D-02 0.186927D-01 0.237558D-01 -0.389754D-02 23 -0.723908D-01 0.148062D-02 -0.136484D-01 -0.505841D-01 0.111550D-01 24 -0.390747D-03 -0.857548D-02 -0.102588D-01 -0.104659D+00 0.218467D-01 25 0.107427D-01 0.251780D-01 0.506396D-03 -0.123547D-01 0.205961D-01 26 -0.210516D-02 0.701293D-02 0.745023D-02 0.112604D-01 0.188116D-02 27 0.997973D-02 0.548341D-02 0.977507D-02 0.118950D-01 0.210827D-02 28 0.138664D-01 0.506342D-02 0.968375D-02 0.120149D-01 0.790549D-02 6 7 8 9 10 6 0.000000D+00 7 -0.700285D-01 0.000000D+00 8 0.587919D-01 -0.134560D+00 0.000000D+00 9 -0.160542D+00 -0.176625D+02 -0.662470D+00 0.000000D+00 10 -0.119769D-01 0.182918D-01 0.188983D-01 0.202040D-01 0.000000D+00 11 -0.364680D-02 0.353420D-02 0.123585D-01 0.935521D-02 0.159824D+00 12 0.346944D-01 0.242995D-01 0.198634D-01 0.231932D-01 0.163577D+00 13 -0.433008D-01 0.177749D-01 0.281239D-01 0.116037D-01 0.156969D+00 14 0.151546D-01 -0.559691D-01 -0.449500D-01 0.467005D-01 -0.434233D-02 15 0.723933D-03 -0.279184D-01 -0.359342D-01 0.356519D-01 0.174514D-01 16 0.303106D-01 -0.173837D-01 -0.337244D-01 -0.291710D-01 -0.489959D-02 17 0.207561D-01 -0.438409D-02 -0.166091D-01 0.198056D-01 0.164874D-01 18 0.222725D-01 -0.109200D-01 -0.188764D-01 -0.988222D-02 0.105325D-01 19 0.292450D-01 -0.148582D-01 -0.222584D-01 -0.174682D-01 -0.132632D-01 20 0.171848D-01 -0.667856D-02 -0.209316D-01 0.908952D-02 0.104927D-01 21 0.215707D-01 0.602049D-02 0.212070D-02 0.157562D-01 0.188034D-01 22 0.246313D-01 0.437851D-02 -0.304068D-02 0.587328D-02 0.941347D-02 23 -0.260221D-02 -0.193323D-01 -0.135321D-01 0.713433D-02 0.980311D-02 24 -0.995612D-02 0.795133D-02 0.188929D-01 -0.225028D-02 0.309931D-02 25 0.172615D-01 0.870150D-02 0.701897D-02 0.116924D-01 0.173126D-01 26 0.141348D-01 -0.372010D-03 -0.737321D-02 0.448396D-02 0.794107D-02 27 0.143435D-01 0.227061D-02 -0.117181D-02 0.248170D-02 0.775161D-02 28 0.140837D-01 0.217799D-02 0.355920D-03 -0.150846D-02 0.975548D-02 11 12 13 14 15 11 0.000000D+00 12 0.786298D-01 0.000000D+00 13 0.753167D-01 0.746769D-01 0.000000D+00 14 0.187898D-01 -0.435772D-02 0.724286D-02 0.000000D+00 15 0.192635D-01 0.126615D-01 0.843495D-02 -0.327481D+01 0.000000D+00 16 0.102455D-01 -0.149808D-01 0.798534D-02 -0.352048D+01 -0.439989D-01 17 0.165826D-01 0.109949D-01 0.135794D-01 -0.394594D-01 -0.344863D+01 18 0.139904D-01 0.287303D-02 0.143509D-01 0.194808D+00 0.262692D-01 19 0.511080D-02 -0.331203D-01 0.923691D-02 -0.155649D+00 0.231441D-01 20 0.128250D-01 0.578023D-02 0.112649D-01 0.458814D-01 -0.287892D-01 21 0.190142D-01 0.166707D-01 0.164489D-01 0.227326D-01 -0.142529D+00 22 0.119208D-01 0.146378D-02 0.149626D-01 0.271558D-01 0.310890D-01 23 0.153289D-01 0.108453D-01 0.298267D-02 0.374750D-01 -0.190645D+01 24 0.131345D-01 0.682148D-02 -0.145600D-01 -0.282302D+00 -0.126669D+01 25 0.180118D-01 0.164695D-01 0.127316D-01 0.671516D+00 -0.144564D+01 26 0.964617D-02 0.485869D-02 0.918119D-02 -0.228157D-01 0.117977D+00 27 0.897940D-02 0.413655D-02 0.952778D-02 -0.221086D-01 0.197206D+00 28 0.111605D-01 0.816578D-02 0.993994D-02 -0.247097D-01 -0.133812D-01 16 17 18 19 20 16 0.000000D+00 17 -0.163281D-01 0.000000D+00 18 -0.359987D+01 -0.492372D-01 0.000000D+00 19 0.447836D-02 0.280033D-01 -0.137338D+00 0.000000D+00 20 -0.407596D-01 -0.337828D+01 -0.329924D+01 0.257802D-01 0.000000D+00 21 0.376918D-01 -0.460178D-01 0.315387D-01 0.413188D-01 -0.132995D+00 22 -0.127208D+00 0.321786D-01 -0.267564D-01 -0.391193D-02 -0.126764D+00 23 0.566552D-01 0.275827D-01 -0.137842D-01 0.215811D-01 0.948824D-01 24 -0.314767D-02 0.647323D+00 0.484508D-01 0.180113D-01 0.108971D+00 25 0.124644D+00 -0.297268D+00 0.400196D-01 0.315190D-01 -0.536207D-02 26 0.119101D+00 0.148873D+00 0.157050D+00 0.208127D-01 -0.194044D+01 27 0.598363D-02 0.113572D+01 -0.210578D+00 0.125450D-01 -0.117746D+01 28 0.184579D+00 -0.219462D+00 0.117291D+01 0.319542D-01 -0.121319D+01 21 22 23 24 25 21 0.000000D+00 22 0.438534D-01 0.000000D+00 23 -0.590041D-01 0.217164D-01 0.000000D+00 24 0.416079D-02 0.194278D-01 -0.254149D+02 0.000000D+00 25 -0.587225D-01 0.224485D-01 -0.248380D+02 -0.316637D+02 0.000000D+00 26 -0.628214D-01 -0.576893D-01 -0.912022D-02 -0.222043D-01 -0.522036D-02 27 -0.145958D-01 -0.594044D-01 -0.386449D-01 -0.102763D+00 0.214293D-02 28 -0.627845D-01 -0.103941D-01 -0.125313D-01 0.814201D-02 -0.195428D-01 26 27 28 26 0.000000D+00 27 -0.247561D+02 0.000000D+00 28 -0.247762D+02 -0.307928D+02 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.226078D+01 0.000000D+00 3 -0.778961D+00 -0.105416D+01 0.000000D+00 4 0.280447D+00 -0.333443D-01 0.647312D-01 0.000000D+00 5 -0.688350D-01 0.519457D+00 0.109469D+00 0.195607D+01 0.000000D+00 6 0.120407D+00 0.209199D+00 0.349681D+00 -0.647635D+00 0.192294D+01 7 -0.333814D+00 -0.314028D+00 -0.320320D+01 0.173820D+00 -0.459167D+00 8 -0.108078D+00 -0.873195D-01 -0.425488D+00 0.115640D+01 -0.189215D+01 9 0.312906D+00 0.253114D+00 0.206536D+01 -0.350046D-01 0.239092D+00 10 -0.225650D+00 -0.631228D+00 -0.170830D+00 -0.138934D+00 0.116938D+00 11 0.229300D+00 -0.875164D-02 -0.363460D-01 0.100037D+01 0.289176D+00 12 -0.231841D-01 0.243885D-01 0.228984D+00 -0.484940D-01 0.297705D+00 13 -0.138789D+00 0.574745D-01 -0.771111D-01 -0.163823D+01 0.208280D+01 14 -0.172345D+01 -0.209283D+00 -0.310274D+00 -0.223542D+00 -0.367749D+00 15 -0.311911D+00 -0.711728D-03 -0.114649D+00 -0.263361D+00 0.486576D-01 16 -0.317519D+00 -0.186080D+00 0.140554D-01 0.232630D-01 -0.411383D+00 17 0.638898D-01 0.563773D-01 0.219512D-01 0.132513D+00 0.476637D-01 18 0.827703D-01 0.324858D-01 0.484379D-01 0.130718D+00 -0.355142D-01 19 -0.317245D+00 -0.428368D+00 0.296808D-01 0.409512D+00 -0.263654D+01 20 -0.274292D-01 0.151231D-01 -0.527720D-02 0.903543D-01 -0.136824D-01 21 0.174873D+00 0.181920D+00 0.130630D+00 0.720565D+00 0.609242D+00 22 0.157890D+00 0.622634D-01 0.146680D+00 0.741180D+00 -0.121603D+00 23 -0.410609D-01 0.839824D-03 -0.774154D-02 -0.114082D+00 0.251578D-01 24 0.415825D-03 0.912587D-02 0.109172D-01 0.442843D+00 -0.924393D-01 25 -0.114322D-01 -0.267939D-01 -0.538897D-03 0.522761D-01 -0.871479D-01 26 -0.119407D-02 0.397782D-02 0.422586D-02 0.253954D-01 0.424255D-02 27 -0.106202D-01 -0.583534D-02 -0.104024D-01 -0.503308D-01 -0.892068D-02 28 -0.147563D-01 -0.538839D-02 -0.103053D-01 -0.508385D-01 -0.334503D-01 6 7 8 9 10 6 0.000000D+00 7 -0.549507D+00 0.000000D+00 8 0.183430D+01 -0.105588D+01 0.000000D+00 9 0.679295D+00 0.187961D+02 0.280309D+01 0.000000D+00 10 -0.939815D-01 0.360993D-01 0.148293D+00 -0.215007D-01 0.000000D+00 11 -0.113780D+00 0.277325D-01 0.385584D+00 -0.395844D-01 0.125412D+01 12 0.108247D+01 0.190676D+00 0.619737D+00 -0.981366D-01 0.128357D+01 13 -0.135098D+01 0.139478D+00 0.877464D+00 -0.490982D-01 0.123172D+01 14 0.118916D+00 -0.110456D+00 -0.352719D+00 -0.496978D-01 -0.856969D-02 15 0.568063D-02 -0.550977D-01 -0.281972D+00 -0.379400D-01 0.344408D-01 16 0.237844D+00 -0.343072D-01 -0.264632D+00 0.310432D-01 -0.966946D-02 17 0.162871D+00 -0.865212D-02 -0.130330D+00 -0.210768D-01 0.325383D-01 18 0.174770D+00 -0.215509D-01 -0.148122D+00 0.105165D-01 0.207861D-01 19 0.912441D+00 -0.116591D+00 -0.694462D+00 0.739125D-01 -0.104075D+00 20 0.134848D+00 -0.131803D-01 -0.164248D+00 -0.967289D-02 0.207077D-01 21 0.673006D+00 0.472422D-01 0.661657D-01 -0.666690D-01 0.147549D+00 22 0.768496D+00 0.343577D-01 -0.948691D-01 -0.248515D-01 0.738666D-01 23 -0.586873D-02 -0.109655D-01 -0.305188D-01 -0.218209D-02 0.556045D-02 24 0.421270D-01 -0.846166D-02 -0.799411D-01 -0.129129D-02 -0.329823D-02 25 -0.730381D-01 -0.925997D-02 -0.296992D-01 0.670950D-02 -0.184238D-01 26 0.318780D-01 -0.211009D-03 -0.166287D-01 -0.137145D-02 0.450427D-02 27 -0.606914D-01 -0.241634D-02 0.495827D-02 0.142409D-02 -0.824911D-02 28 -0.595919D-01 -0.231778D-02 -0.150599D-02 -0.865607D-03 -0.103816D-01 11 12 13 14 15 11 0.000000D+00 12 0.245325D+01 0.000000D+00 13 0.234988D+01 0.232992D+01 0.000000D+00 14 0.147442D+00 -0.341946D-01 0.568340D-01 0.000000D+00 15 0.151159D+00 0.993535D-01 0.661882D-01 -0.646291D+01 0.000000D+00 16 0.803956D-01 -0.117553D+00 0.626602D-01 -0.694775D+01 -0.868329D-01 17 0.130122D+00 0.862760D-01 0.106557D+00 -0.778740D-01 -0.680595D+01 18 0.109782D+00 0.225444D-01 0.112610D+00 0.384458D+00 0.518428D-01 19 0.159457D+00 -0.103335D+01 0.288191D+00 -0.122136D+01 0.181609D+00 20 0.100637D+00 0.453569D-01 0.883949D-01 0.905480D-01 -0.568162D-01 21 0.593242D+00 0.520124D+00 0.513206D+00 0.178381D+00 -0.111841D+01 22 0.371927D+00 0.456697D-01 0.466834D+00 0.213089D+00 0.243952D+00 23 0.345711D-01 0.244593D-01 0.672678D-02 0.212563D-01 -0.108136D+01 24 -0.555757D-01 -0.288635D-01 0.616075D-01 0.300421D+00 0.134799D+01 25 -0.762129D-01 -0.696868D-01 -0.538709D-01 -0.714614D+00 0.153842D+01 26 0.217549D-01 0.109577D-01 0.207062D-01 -0.129414D-01 0.669180D-01 27 -0.379943D-01 -0.175029D-01 -0.403147D-01 0.235275D-01 -0.209863D+00 28 -0.472233D-01 -0.345516D-01 -0.420586D-01 0.262955D-01 0.142400D-01 16 17 18 19 20 16 0.000000D+00 17 -0.322238D-01 0.000000D+00 18 -0.710443D+01 -0.971709D-01 0.000000D+00 19 0.351413D-01 0.219739D+00 -0.107768D+01 0.000000D+00 20 -0.804402D-01 -0.666711D+01 -0.651114D+01 0.202294D+00 0.000000D+00 21 0.295764D+00 -0.361097D+00 0.247481D+00 0.128914D+01 -0.104360D+01 22 -0.998189D+00 0.252502D+00 -0.209955D+00 -0.122052D+00 -0.994702D+00 23 0.321355D-01 0.156453D-01 -0.781855D-02 0.486715D-01 0.538185D-01 24 0.334969D-02 -0.688869D+00 -0.515604D-01 -0.762107D-01 -0.115965D+00 25 -0.132644D+00 0.316347D+00 -0.425881D-01 -0.133366D+00 0.570622D-02 26 0.675554D-01 0.844427D-01 0.890805D-01 0.469385D-01 -0.110064D+01 27 -0.636766D-02 -0.120861D+01 0.224093D+00 -0.530813D-01 0.125303D+01 28 -0.196425D+00 0.233547D+00 -0.124819D+01 -0.135207D+00 0.129105D+01 21 22 23 24 25 21 0.000000D+00 22 0.136823D+01 0.000000D+00 23 -0.133071D+00 0.489767D-01 0.000000D+00 24 -0.176054D-01 -0.822045D-01 0.777332D+01 0.000000D+00 25 0.248471D+00 -0.949858D-01 0.759689D+01 -0.181698D+02 0.000000D+00 26 -0.141680D+00 -0.130106D+00 -0.148681D-02 0.679134D-02 0.159668D-02 27 0.617587D-01 0.251356D+00 0.118198D-01 -0.589690D-01 0.122969D-02 28 0.265658D+00 0.439804D-01 0.383279D-02 0.467218D-02 -0.112144D-01 26 27 28 26 0.000000D+00 27 0.757183D+01 0.000000D+00 28 0.757797D+01 -0.176700D+02 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.152432D+00 0.000000D+00 3 0.157089D+00 0.145045D+00 0.000000D+00 4 0.173594D+00 -0.675550D-02 0.114551D-01 0.000000D+00 5 -0.216467D-02 0.155150D+00 0.352748D-03 -0.765894D-01 0.000000D+00 6 0.390556D-03 -0.121911D-01 0.157734D+00 0.294232D-01 -0.738772D-01 7 0.358102D-01 0.333606D-01 0.165853D+00 -0.293788D-01 0.490199D-01 8 0.294967D-01 0.294512D-01 0.237059D-02 -0.436810D-01 0.748187D-01 9 -0.302847D-01 -0.321742D-01 -0.168218D-01 -0.366565D-01 -0.261723D-01 10 0.954159D-02 0.118988D+00 0.100383D-01 0.192574D-01 -0.209153D-01 11 -0.422364D-01 -0.398831D-02 -0.846515D-04 -0.390487D-01 -0.955861D-02 12 -0.321559D-02 -0.209545D-02 -0.433900D-01 0.171380D-02 -0.978923D-02 13 0.258101D-01 -0.432554D-02 0.229461D-01 0.644658D-01 -0.829531D-01 14 0.188272D+00 0.323329D-01 0.376705D-01 0.258111D-01 0.396492D-01 15 0.459559D-01 -0.962174D-02 0.232398D-01 0.213549D-01 -0.645467D-02 16 0.357805D-01 0.360796D-01 -0.227310D-02 -0.171281D-01 0.604979D-01 17 -0.131296D-01 -0.182408D-01 -0.115075D-01 -0.199207D-01 -0.115953D-01 18 -0.132080D-01 -0.548167D-02 -0.150990D-01 -0.240506D-01 0.869725D-02 19 0.384884D-01 0.629888D-01 -0.645024D-02 -0.156654D-01 0.102253D+00 20 -0.771094D-02 -0.913696D-02 -0.100264D-01 -0.161640D-01 -0.125460D-02 21 -0.276769D-01 -0.275144D-01 -0.205597D-01 -0.280830D-01 -0.241260D-01 22 -0.231553D-01 -0.843286D-02 -0.215938D-01 -0.291749D-01 0.530070D-02 23 0.499373D-01 -0.919049D-02 0.352828D-01 0.233539D-01 -0.131344D-01 24 0.614592D-01 -0.869988D-02 0.416836D-01 0.800541D-01 -0.249517D-01 25 -0.243247D-01 -0.295058D-01 -0.895749D-02 -0.369624D-01 -0.263286D-01 26 -0.105002D-01 -0.887861D-02 -0.104387D-01 -0.143102D-01 -0.332753D-02 27 -0.165870D-01 -0.107768D-01 -0.157142D-01 -0.197641D-01 -0.442268D-02 28 -0.178295D-01 -0.168170D-01 -0.151529D-01 -0.187103D-01 -0.143794D-01 6 7 8 9 10 6 0.000000D+00 7 -0.294686D-02 0.000000D+00 8 -0.792974D-01 0.157786D+00 0.000000D+00 9 -0.643816D-03 0.615430D-01 -0.772192D-01 0.000000D+00 10 0.149171D-01 -0.131392D-01 -0.222933D-01 -0.239902D-01 0.000000D+00 11 0.443391D-02 -0.146260D-02 -0.143579D-01 -0.117909D-01 0.815595D-01 12 -0.422339D-01 -0.270943D-01 -0.229962D-01 -0.332273D-01 0.823000D-01 13 0.536781D-01 -0.181763D-01 -0.330071D-01 -0.206052D-01 0.876106D-01 14 -0.250756D-01 0.576163D-01 0.757611D-01 -0.973598D-02 -0.102818D-01 15 -0.103693D-01 0.440236D-01 0.488285D-01 0.104959D-02 -0.160321D-01 16 -0.341759D-01 0.210076D-01 0.494043D-01 -0.176627D-01 -0.645500D-03 17 -0.249601D-01 0.978026D-02 0.211703D-01 -0.862039D-02 -0.188771D-01 18 -0.293157D-01 0.530419D-02 0.240910D-01 -0.152156D-01 -0.122910D-01 19 -0.342524D-01 0.897130D-02 0.273632D-01 -0.229824D-01 0.161750D-01 20 -0.225105D-01 0.808207D-02 0.232189D-01 -0.922064D-02 -0.130968D-01 21 -0.260101D-01 -0.525965D-02 -0.278595D-02 -0.123342D-01 -0.228810D-01 22 -0.297696D-01 -0.736476D-02 0.328918D-02 -0.196267D-01 -0.113013D-01 23 0.896710D-02 0.440847D-01 0.268773D-01 0.135272D-01 -0.127131D-01 24 0.391852D-01 0.186481D-01 -0.996278D-02 0.338047D-03 -0.348757D-02 25 -0.159510D-01 0.923705D-02 0.142138D-02 0.376433D-02 -0.243588D-01 26 -0.171164D-01 0.121186D-02 0.958580D-02 -0.777058D-02 -0.102094D-01 27 -0.205600D-01 -0.682165D-02 -0.535963D-03 -0.136473D-01 -0.110098D-01 28 -0.185459D-01 -0.582997D-02 -0.263482D-02 -0.102428D-01 -0.152593D-01 11 12 13 14 15 11 0.000000D+00 12 -0.826301D-01 0.000000D+00 13 -0.790683D-01 -0.781749D-01 0.000000D+00 14 -0.253962D-01 -0.799057D-03 -0.110214D-01 0.000000D+00 15 -0.218984D-01 -0.130758D-01 -0.106961D-01 0.199405D+00 0.000000D+00 16 -0.146995D-01 0.138031D-01 -0.131945D-01 0.164727D+00 0.389251D-01 17 -0.209811D-01 -0.148076D-01 -0.171479D-01 0.276183D-01 0.181000D+00 18 -0.164168D-01 -0.295330D-02 -0.173492D-01 0.209719D-01 0.330533D-01 19 -0.571890D-02 0.396125D-01 -0.107147D-01 -0.425441D-02 -0.395537D-01 20 -0.158905D-01 -0.790630D-02 -0.142683D-01 0.386299D-01 0.481214D-01 21 -0.229129D-01 -0.202762D-01 -0.198364D-01 -0.405528D-01 -0.631302D-03 22 -0.140318D-01 -0.148588D-02 -0.178048D-01 -0.422922D-01 -0.354389D-01 23 -0.180231D-01 -0.144720D-01 -0.522303D-02 0.574010D-01 0.235679D+00 24 -0.144734D-01 -0.992931D-02 0.145645D-01 0.279803D-01 0.417725D-02 25 -0.233354D-01 -0.244925D-01 -0.193617D-01 -0.334370D-01 0.195105D-03 26 -0.118231D-01 -0.638752D-02 -0.112583D-01 -0.563386D-02 -0.153972D-02 27 -0.119706D-01 -0.631558D-02 -0.132928D-01 -0.208271D-01 -0.276988D-01 28 -0.156634D-01 -0.130161D-01 -0.144115D-01 -0.213485D-01 -0.124321D-01 16 17 18 19 20 16 0.000000D+00 17 0.209295D-01 0.000000D+00 18 0.137299D+00 0.135910D-01 0.000000D+00 19 0.135868D+00 -0.426640D-01 -0.230309D-01 0.000000D+00 20 0.282150D-01 0.175723D+00 0.167061D+00 -0.423618D-01 0.000000D+00 21 -0.427706D-01 0.157412D+00 -0.512409D-01 -0.523676D-01 -0.473458D-02 22 -0.276652D-01 -0.518772D-01 0.132765D+00 0.256291D-02 -0.101371D-01 23 -0.893798D-02 0.564297D-01 -0.106797D-01 -0.262079D-01 -0.553740D-03 24 -0.225089D-01 -0.374648D-01 -0.260601D-01 -0.271191D-01 -0.263850D-01 25 -0.322862D-01 0.299665D-01 -0.256448D-01 -0.389825D-01 -0.125459D-01 26 -0.112965D-01 0.455038D-01 0.389693D-01 -0.234171D-01 0.223603D+00 27 -0.199269D-01 -0.470790D-01 0.220934D-01 -0.181653D-01 -0.804533D-02 28 -0.345402D-01 0.283824D-01 -0.500194D-01 -0.380133D-01 -0.801139D-02 21 22 23 24 25 21 0.000000D+00 22 -0.556813D-01 0.000000D+00 23 0.454427D-01 -0.280133D-01 0.000000D+00 24 -0.400749D-01 -0.326348D-01 0.164948D+00 0.000000D+00 25 0.634506D-01 -0.328675D-01 0.159737D+00 -0.784234D-01 0.000000D+00 26 0.323295D-01 0.266273D-01 -0.208244D-02 -0.196524D-01 -0.376497D-02 27 -0.511416D-01 0.565741D-01 -0.211375D-01 -0.268913D-01 -0.236069D-01 28 0.636559D-01 -0.544654D-01 -0.154917D-02 -0.205729D-01 0.549467D-02 26 27 28 26 0.000000D+00 27 0.150172D+00 0.000000D+00 28 0.150779D+00 -0.869719D-01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.300828D+00 0.000000D+00 3 0.310020D+00 0.286251D+00 0.000000D+00 4 0.136218D+01 -0.530098D-01 0.898869D-01 0.000000D+00 5 -0.169859D-01 0.121745D+01 0.276798D-02 -0.238959D+01 0.000000D+00 6 0.306466D-02 -0.956627D-01 0.123772D+01 0.918001D+00 -0.230496D+01 7 0.706722D-01 0.658380D-01 0.327315D+00 -0.230533D+00 0.384654D+00 8 0.231458D+00 0.231101D+00 0.186018D-01 -0.136285D+01 0.233434D+01 9 0.322284D-01 0.342392D-01 0.179014D-01 0.155104D+00 0.110742D+00 10 0.188306D-01 0.234826D+00 0.198109D-01 0.151111D+00 -0.164120D+00 11 -0.331425D+00 -0.312959D-01 -0.664252D-03 -0.121832D+01 -0.298228D+00 12 -0.252324D-01 -0.164428D-01 -0.340477D+00 0.534705D-01 -0.305423D+00 13 0.202529D+00 -0.339421D-01 0.180056D+00 0.201133D+01 -0.258813D+01 14 0.371560D+00 0.638099D-01 0.743437D-01 0.202537D+00 0.311123D+00 15 0.906951D-01 -0.189887D-01 0.458643D-01 0.167570D+00 -0.506492D-01 16 0.706136D-01 0.712040D-01 -0.448602D-02 -0.134403D+00 0.474722D+00 17 -0.259115D-01 -0.359986D-01 -0.227104D-01 -0.156316D+00 -0.909874D-01 18 -0.260664D-01 -0.108182D-01 -0.297983D-01 -0.188723D+00 0.682465D-01 19 0.302015D+00 0.494267D+00 -0.506144D-01 -0.488761D+00 0.319029D+01 20 -0.152177D-01 -0.180320D-01 -0.197873D-01 -0.126837D+00 -0.984471D-02 21 -0.217178D+00 -0.215903D+00 -0.161330D+00 -0.876188D+00 -0.752729D+00 22 -0.181698D+00 -0.661719D-01 -0.169445D+00 -0.910255D+00 0.165382D+00 23 0.283251D-01 -0.521296D-02 0.200129D-01 0.526697D-01 -0.296218D-01 24 -0.654037D-01 0.925824D-02 -0.443589D-01 -0.338731D+00 0.105577D+00 25 0.258859D-01 0.313995D-01 0.953238D-02 0.156398D+00 0.111403D+00 26 -0.595583D-02 -0.503606D-02 -0.592096D-02 -0.322736D-01 -0.750454D-02 27 0.176515D-01 0.114685D-01 0.167227D-01 0.836274D-01 0.187136D-01 28 0.189738D-01 0.178964D-01 0.161255D-01 0.791682D-01 0.608432D-01 6 7 8 9 10 6 0.000000D+00 7 -0.231237D-01 0.000000D+00 8 -0.247408D+01 0.123813D+01 0.000000D+00 9 0.272416D-02 -0.654929D-01 0.326735D+00 0.000000D+00 10 0.117053D+00 -0.259306D-01 -0.174933D+00 0.255299D-01 0.000000D+00 11 0.138338D+00 -0.114769D-01 -0.447967D+00 0.498907D-01 0.639990D+00 12 -0.131770D+01 -0.212606D+00 -0.717479D+00 0.140594D+00 0.645800D+00 13 0.167475D+01 -0.142628D+00 -0.102982D+01 0.871862D-01 0.687472D+00 14 -0.196766D+00 0.113707D+00 0.594490D+00 0.103608D-01 -0.202915D-01 15 -0.813666D-01 0.868816D-01 0.383152D+00 -0.111695D-02 -0.316397D-01 16 -0.268175D+00 0.414591D-01 0.387671D+00 0.187963D-01 -0.127391D-02 17 -0.195859D+00 0.193016D-01 0.166121D+00 0.917365D-02 -0.372545D-01 18 -0.230038D+00 0.104679D-01 0.189040D+00 0.161921D-01 -0.242567D-01 19 -0.106867D+01 0.703969D-01 0.853730D+00 0.972446D-01 0.126923D+00 20 -0.176638D+00 0.159502D-01 0.182196D+00 0.981242D-02 -0.258468D-01 21 -0.811515D+00 -0.412720D-01 -0.869214D-01 0.521893D-01 -0.179545D+00 22 -0.928809D+00 -0.577905D-01 0.102622D+00 0.830458D-01 -0.886798D-01 23 0.202234D-01 0.250054D-01 0.606159D-01 -0.413739D-02 -0.721103D-02 24 -0.165803D+00 -0.198450D-01 0.421553D-01 0.193983D-03 0.371140D-02 25 0.674929D-01 -0.982989D-02 -0.601427D-02 0.216011D-02 0.259222D-01 26 -0.386024D-01 0.687383D-03 0.216187D-01 0.237669D-02 -0.579087D-02 27 0.869948D-01 0.725947D-02 0.226781D-02 -0.783131D-02 0.117164D-01 28 0.784728D-01 0.620414D-02 0.111486D-01 -0.587771D-02 0.162387D-01 11 12 13 14 15 11 0.000000D+00 12 -0.257806D+01 0.000000D+00 13 -0.246693D+01 -0.243905D+01 0.000000D+00 14 -0.199282D+00 -0.627012D-02 -0.864838D-01 0.000000D+00 15 -0.171835D+00 -0.102604D+00 -0.839315D-01 0.393530D+00 0.000000D+00 16 -0.115345D+00 0.108312D+00 -0.103536D+00 0.325093D+00 0.768196D-01 17 -0.164637D+00 -0.116194D+00 -0.134558D+00 0.545054D-01 0.357208D+00 18 -0.128821D+00 -0.231742D-01 -0.136138D+00 0.413885D-01 0.652315D-01 19 -0.178429D+00 0.123591D+01 -0.334299D+00 -0.333840D-01 -0.310374D+00 20 -0.124692D+00 -0.620400D-01 -0.111962D+00 0.762371D-01 0.949688D-01 21 -0.714881D+00 -0.632616D+00 -0.618894D+00 -0.318214D+00 -0.495377D-02 22 -0.437791D+00 -0.463594D-01 -0.555508D+00 -0.331863D+00 -0.278085D+00 23 -0.406473D-01 -0.326386D-01 -0.117794D-01 0.325586D-01 0.133680D+00 24 0.612410D-01 0.420136D-01 -0.616262D-01 -0.297760D-01 -0.444535D-02 25 0.987383D-01 0.103634D+00 0.819247D-01 0.355831D-01 -0.207627D-03 26 -0.266645D-01 -0.144057D-01 -0.253907D-01 -0.319560D-02 -0.873345D-03 27 0.506508D-01 0.267229D-01 0.562454D-01 0.221638D-01 0.294765D-01 28 0.662760D-01 0.550749D-01 0.609791D-01 0.227187D-01 0.132300D-01 16 17 18 19 20 16 0.000000D+00 17 0.413049D-01 0.000000D+00 18 0.270963D+00 0.268222D-01 0.000000D+00 19 0.106615D+01 -0.334781D+00 -0.180721D+00 0.000000D+00 20 0.556830D-01 0.346794D+00 0.329699D+00 -0.332409D+00 0.000000D+00 21 -0.335617D+00 0.123520D+01 -0.402082D+00 -0.163387D+01 -0.371518D-01 22 -0.217086D+00 -0.407075D+00 0.104179D+01 0.799626D-01 -0.795449D-01 23 -0.506973D-02 0.320076D-01 -0.605766D-02 -0.591063D-01 -0.314088D-03 24 0.239536D-01 0.398693D-01 0.277326D-01 0.114749D+00 0.280785D-01 25 0.343583D-01 -0.318898D-01 0.272907D-01 0.164945D+00 0.133512D-01 26 -0.640750D-02 0.258103D-01 0.221039D-01 -0.528122D-01 0.126831D+00 27 0.212059D-01 0.501006D-01 -0.235114D-01 0.768622D-01 0.856169D-02 28 0.367570D-01 -0.302040D-01 0.532297D-01 0.160845D+00 0.852557D-02 21 22 23 24 25 21 0.000000D+00 22 -0.173725D+01 0.000000D+00 23 0.102486D+00 -0.631779D-01 0.000000D+00 24 0.169568D+00 0.138087D+00 -0.504505D-01 0.000000D+00 25 -0.268477D+00 0.139071D+00 -0.488567D-01 -0.450022D-01 0.000000D+00 26 0.729122D-01 0.600521D-01 -0.339485D-03 0.601084D-02 0.115154D-02 27 0.216394D+00 -0.239381D+00 0.646506D-02 -0.154312D-01 -0.135465D-01 28 -0.269345D+00 0.230458D+00 0.473826D-03 -0.118055D-01 0.315304D-02 26 27 28 26 0.000000D+00 27 -0.459311D-01 0.000000D+00 28 -0.461167D-01 -0.499077D-01 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.944902D+01 0.000000D+00 3 0.369677D+01 0.452051D+01 0.000000D+00 4 0.223020D+02 -0.589428D-01 -0.393349D+00 0.000000D+00 5 -0.257565D+00 0.207775D+02 -0.150419D+00 0.252008D+00 0.000000D+00 6 -0.369610D-01 -0.145874D+00 0.225797D+02 0.341947D+00 0.142478D+00 7 -0.530909D+00 0.126438D+00 0.283753D+02 0.363063D+00 0.885085D+00 8 0.669178D-01 0.120342D+00 0.343003D+01 -0.187026D-01 0.808330D-02 9 0.809070D-01 0.631850D-01 0.147473D+01 -0.712283D-01 -0.118546D+00 10 0.299139D-01 0.221019D+02 -0.317814D+00 0.643377D+00 0.148372D+00 11 0.141813D+01 -0.563505D+00 0.202333D+00 -0.230980D-01 0.104754D+00 12 0.784806D-01 -0.317914D+00 0.125075D+01 -0.169355D-01 0.107315D+00 13 0.425767D+00 -0.775910D+00 0.300494D+00 0.246773D-02 0.419152D+00 14 0.284086D+02 -0.140917D+00 -0.986967D+00 -0.241952D+00 0.619503D+00 15 0.426930D+00 0.105863D+01 0.347412D+00 0.261180D+00 -0.468596D-01 16 0.162229D+01 0.209411D+01 0.115396D+01 0.360155D+00 0.304759D-02 17 0.105527D+01 0.842549D-01 -0.166070D+00 -0.188406D+00 0.659353D-03 18 0.205711D+01 0.198029D+00 -0.703567D-02 -0.131678D+00 0.463028D-02 19 0.640260D+00 0.454799D-01 -0.185567D-01 -0.425551D-01 0.330901D-02 20 -0.480058D+00 0.571705D-01 0.188215D+00 0.191620D+00 0.161317D-02 21 0.133793D+00 0.268427D-01 0.673768D-02 0.983322D-02 -0.579994D-02 22 0.283678D-01 -0.459951D-02 0.189848D-01 0.153827D-01 0.339997D-02 23 0.380115D-01 -0.161829D+00 -0.359725D-01 -0.117957D+00 0.175026D-01 24 0.217074D+01 0.676559D+00 0.442983D+00 0.252150D+00 0.136781D+00 25 -0.464828D-01 0.261939D-01 0.198969D+00 -0.290860D-01 0.469918D-02 26 0.170693D+00 0.474163D-02 -0.855588D-01 -0.103401D+00 -0.835067D-03 27 -0.633259D-02 -0.886309D-02 0.208762D-01 0.142040D-01 -0.278244D-02 28 -0.235336D-01 -0.636072D-02 0.260516D-01 0.261697D-01 -0.597956D-02 6 7 8 9 10 6 0.000000D+00 7 -0.145713D+00 0.000000D+00 8 0.254079D+00 0.224818D+02 0.000000D+00 9 0.232433D+00 -0.289967D+02 0.121474D+01 0.000000D+00 10 0.650986D+00 0.587771D+00 0.511894D-02 -0.981916D-03 0.000000D+00 11 -0.816915D-02 0.649927D-03 -0.159998D-02 0.252453D-01 0.169410D+02 12 -0.229579D-01 0.606457D-01 -0.309206D-02 0.699247D-01 0.167758D+02 13 0.275793D-02 -0.151155D-01 0.364582D-02 -0.628089D-02 0.168294D+02 14 0.243074D+00 0.163584D+01 -0.978320D-03 -0.523260D-01 0.634645D+00 15 -0.368560D-01 -0.523253D-01 0.435492D-01 0.521073D-01 0.163047D+00 16 0.141434D+00 -0.383086D-01 0.525174D-01 -0.111497D-01 -0.207237D-01 17 0.390339D-02 0.432767D-01 -0.342255D-02 0.801012D-02 0.309202D-01 18 0.466378D-01 -0.135750D-01 0.190835D-02 -0.288957D-01 -0.114867D-01 19 0.678723D-02 -0.736691D-02 0.605697D-02 -0.478370D-01 0.897739D-04 20 -0.171234D-01 -0.319863D-02 0.153229D-01 -0.991999D-02 -0.475601D-02 21 -0.525816D-02 0.241374D-02 0.295468D-03 0.731312D-02 0.898171D-03 22 -0.580801D-02 -0.367941D-02 0.647740D-03 -0.145378D-01 -0.255287D-02 23 0.180337D-01 0.699769D-02 0.141198D-01 0.361589D-01 0.124983D-01 24 0.582528D-02 -0.125234D-01 0.150661D-01 -0.277849D-02 -0.292506D-01 25 0.208128D-01 0.554749D-02 0.108200D-01 0.144437D-01 -0.527521D-02 26 0.434475D-02 0.317431D-02 -0.225308D-02 -0.964598D-02 -0.356648D-02 27 -0.841839D-02 -0.530122D-02 0.217725D-02 -0.165959D-01 -0.149638D-02 28 -0.807355D-02 -0.659591D-02 0.338743D-02 -0.305337D-01 -0.707229D-02 11 12 13 14 15 11 0.000000D+00 12 -0.465430D+00 0.000000D+00 13 -0.457030D+00 -0.467199D+00 0.000000D+00 14 0.135535D+00 -0.328581D-03 -0.257255D-01 0.000000D+00 15 0.685670D-01 0.733934D-02 0.462294D-02 0.359341D+02 0.000000D+00 16 0.664533D-02 0.638439D-02 -0.185945D-02 0.309776D+02 0.175065D+01 17 0.705457D-02 -0.404102D-02 -0.594076D-02 0.362977D+00 0.372512D+02 18 -0.467658D-02 0.440933D-03 -0.317075D-02 -0.547079D+00 0.332759D+01 19 0.194788D-03 0.698384D-02 -0.948137D-03 0.202203D+00 0.123214D+01 20 -0.324585D-02 -0.185343D-02 -0.138240D-02 0.349018D+01 0.198020D+01 21 -0.920634D-03 -0.320089D-02 -0.324566D-02 0.656809D+00 -0.547900D+00 22 -0.214808D-02 -0.128556D-03 -0.299744D-02 0.103899D+01 -0.185639D+00 23 -0.536690D-02 -0.593235D-02 -0.467876D-02 0.260782D+01 0.190031D+02 24 0.139651D-02 -0.107889D-02 0.881824D-02 -0.188001D+00 0.197443D+01 25 -0.368779D-02 -0.963685D-02 -0.647072D-02 0.104692D+01 0.212995D+01 26 -0.215494D-02 -0.149302D-02 -0.304654D-02 -0.751164D+00 0.347299D+01 27 -0.334432D-02 -0.209162D-02 -0.401624D-02 0.476675D+00 0.199519D+00 28 -0.458755D-02 -0.518417D-02 -0.395018D-02 0.622386D+00 -0.265856D+00 16 17 18 19 20 16 0.000000D+00 17 0.270911D+01 0.000000D+00 18 0.301556D+02 0.620801D+00 0.000000D+00 19 0.222886D+02 -0.158180D+00 0.310874D+00 0.000000D+00 20 0.544496D+00 0.373787D+02 0.353209D+02 0.136312D+01 0.000000D+00 21 -0.327016D-01 0.231032D+02 0.659754D+00 0.467554D-02 -0.605277D+00 22 0.172668D+00 0.617110D+00 0.226864D+02 0.323925D+00 -0.445746D+00 23 0.292356D+01 0.333998D+01 -0.636652D+00 0.317278D+00 0.341981D+01 24 -0.229337D+00 0.962846D+00 0.326208D+00 -0.324116D-02 0.390963D-01 25 0.133214D+00 0.156147D+01 0.446754D+00 0.153515D-01 -0.167556D+00 26 0.293618D+01 0.321215D+01 0.256451D+01 0.244438D+00 0.198224D+02 27 -0.138636D+00 0.181194D+01 0.176040D+01 0.738879D-02 0.267732D+01 28 0.942870D-01 0.186515D+01 0.176536D+01 0.340309D-01 0.247562D+01 21 22 23 24 25 21 0.000000D+00 22 0.694845D-01 0.000000D+00 23 0.843224D+00 0.554739D-01 0.000000D+00 24 -0.121682D+00 -0.243941D-01 -0.107019D+03 0.000000D+00 25 0.286545D-01 -0.225750D-01 -0.107178D+03 -0.127777D+02 0.000000D+00 26 0.705397D+00 0.597502D+00 0.517412D+00 0.585418D-01 0.120075D-01 27 -0.169867D+00 0.281599D-01 -0.211540D-01 -0.120337D+00 -0.674102D-01 28 0.165133D-01 -0.166551D+00 0.168057D-01 -0.792632D-01 -0.598087D-01 26 27 28 26 0.000000D+00 27 -0.106412D+03 0.000000D+00 28 -0.106563D+03 -0.126575D+02 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.186479D+02 0.000000D+00 3 0.729567D+01 0.892134D+01 0.000000D+00 4 0.175002D+03 -0.462519D+00 -0.308657D+01 0.000000D+00 5 -0.202109D+01 0.163039D+03 -0.118033D+01 0.786265D+01 0.000000D+00 6 -0.290030D+00 -0.114466D+01 0.177181D+03 0.106687D+02 0.444532D+01 7 -0.104776D+01 0.249529D+00 0.559993D+02 0.284892D+01 0.694518D+01 8 0.525098D+00 0.944315D+00 0.269151D+02 -0.583520D+00 0.252199D+00 9 -0.860996D-01 -0.672403D-01 -0.156938D+01 0.301386D+00 0.501602D+00 10 0.590357D-01 0.436186D+02 -0.627215D+00 0.504852D+01 0.116426D+01 11 0.111279D+02 -0.442177D+01 0.158769D+01 -0.720657D+00 0.326831D+01 12 0.615830D+00 -0.249464D+01 0.981453D+01 -0.528387D+00 0.334823D+01 13 0.334095D+01 -0.608849D+01 0.235795D+01 0.769931D-01 0.130775D+02 14 0.560650D+02 -0.278104D+00 -0.194780D+01 -0.189857D+01 0.486118D+01 15 0.842556D+00 0.208922D+01 0.685626D+00 0.204945D+01 -0.367703D+00 16 0.320164D+01 0.413278D+01 0.227737D+01 0.282610D+01 0.239141D-01 17 0.208260D+01 0.166279D+00 -0.327743D+00 -0.147840D+01 0.517388D-02 18 0.405976D+01 0.390815D+00 -0.138851D-01 -0.103326D+01 0.363333D-01 19 0.502406D+01 0.356877D+00 -0.145612D+00 -0.132772D+01 0.103241D+00 20 -0.947406D+00 0.112827D+00 0.371446D+00 0.150363D+01 0.126584D-01 21 0.104986D+01 0.210632D+00 0.528699D-01 0.306796D+00 -0.180958D+00 22 0.222599D+00 -0.360919D-01 0.148972D+00 0.479940D+00 0.106079D+00 23 0.215606D-01 -0.917916D-01 -0.204040D-01 -0.266026D+00 0.394733D-01 24 -0.231006D+01 -0.719981D+00 -0.471414D+00 -0.106692D+01 -0.578758D+00 25 0.494661D-01 -0.278750D-01 -0.211739D+00 0.123071D+00 -0.198835D-01 26 0.968189D-01 0.268951D-02 -0.485300D-01 -0.233198D+00 -0.188331D-02 27 0.673902D-02 0.943193D-02 -0.222160D-01 -0.601010D-01 0.117732D-01 28 0.250440D-01 0.676895D-02 -0.277236D-01 -0.110731D+00 0.253012D-01 6 7 8 9 10 6 0.000000D+00 7 -0.114340D+01 0.000000D+00 8 0.792727D+01 0.176412D+03 0.000000D+00 9 -0.983489D+00 0.308578D+02 -0.513990D+01 0.000000D+00 10 0.510822D+01 0.115998D+01 0.401678D-01 0.104494D-02 0.000000D+00 11 -0.254877D+00 0.509992D-02 -0.499194D-01 -0.106820D+00 0.132934D+03 12 -0.716286D+00 0.475881D+00 -0.964722D-01 -0.295870D+00 0.131638D+03 13 0.860472D-01 -0.118610D+00 0.113749D+00 0.265761D-01 0.132059D+03 14 0.190738D+01 0.322838D+01 -0.767679D-02 0.556843D-01 0.125249D+01 15 -0.289206D+00 -0.103265D+00 0.341726D+00 -0.554516D-01 0.321778D+00 16 0.110982D+01 -0.756030D-01 0.412099D+00 0.118653D-01 -0.408987D-01 17 0.306295D-01 0.854077D-01 -0.268565D-01 -0.852422D-02 0.610217D-01 18 0.365963D+00 -0.267907D-01 0.149746D-01 0.307503D-01 -0.226692D-01 19 0.211761D+00 -0.578075D-01 0.188977D+00 0.202411D+00 0.704447D-03 20 -0.134365D+00 -0.631258D-02 0.120237D+00 0.105567D-01 -0.938610D-02 21 -0.164054D+00 0.189404D-01 0.921860D-02 -0.309438D-01 0.704786D-02 22 -0.181210D+00 -0.288720D-01 0.202094D-01 0.615134D-01 -0.200321D-01 23 0.406712D-01 0.396917D-02 0.318442D-01 -0.110595D-01 0.708921D-02 24 -0.246484D-01 0.133272D-01 -0.637488D-01 -0.159440D-02 0.311279D-01 25 -0.880645D-01 -0.590354D-02 -0.457825D-01 0.828835D-02 0.561378D-02 26 0.979864D-02 0.180051D-02 -0.508133D-02 0.295029D-02 -0.202295D-02 27 0.356205D-01 0.564146D-02 -0.921254D-02 -0.952336D-02 0.159242D-02 28 0.341614D-01 0.701924D-02 -0.143331D-01 -0.175214D-01 0.752619D-02 11 12 13 14 15 11 0.000000D+00 12 -0.145214D+02 0.000000D+00 13 -0.142593D+02 -0.145766D+02 0.000000D+00 14 0.106353D+01 -0.257834D-02 -0.201865D+00 0.000000D+00 15 0.538038D+00 0.575911D-01 0.362758D-01 0.709168D+02 0.000000D+00 16 0.521452D-01 0.500977D-01 -0.145909D-01 0.611351D+02 0.345496D+01 17 0.553565D-01 -0.317095D-01 -0.466165D-01 0.716345D+00 0.735162D+02 18 -0.366967D-01 0.345996D-02 -0.248805D-01 -0.107967D+01 0.656709D+01 19 0.607738D-02 0.217896D+00 -0.295818D-01 0.158666D+01 0.966847D+01 20 -0.254699D-01 -0.145437D-01 -0.108475D-01 0.688796D+01 0.390797D+01 21 -0.287237D-01 -0.998676D-01 -0.101264D+00 0.515391D+01 -0.429932D+01 22 -0.670200D-01 -0.401095D-02 -0.935201D-01 0.815288D+01 -0.145669D+01 23 -0.121039D-01 -0.133791D-01 -0.105519D-01 0.147919D+01 0.107788D+02 24 -0.590901D-02 0.456508D-02 -0.373124D-01 0.200067D+00 -0.210115D+01 25 0.156040D-01 0.407761D-01 0.273794D-01 -0.111412D+01 -0.226666D+01 26 -0.485999D-02 -0.336719D-02 -0.687082D-02 -0.426070D+00 0.196992D+01 27 0.141507D-01 0.885023D-02 0.169938D-01 -0.507269D+00 -0.212325D+00 28 0.194112D-01 0.219357D-01 0.167143D-01 -0.662331D+00 0.282919D+00 16 17 18 19 20 16 0.000000D+00 17 0.534650D+01 0.000000D+00 18 0.595129D+02 0.122517D+01 0.000000D+00 19 0.174897D+03 -0.124123D+01 0.243940D+01 0.000000D+00 20 0.107458D+01 0.737678D+02 0.697067D+02 0.106963D+02 0.000000D+00 21 -0.256606D+00 0.181289D+03 0.517703D+01 0.145877D+00 -0.474955D+01 22 0.135491D+01 0.484241D+01 0.178018D+03 0.101065D+02 -0.349772D+01 23 0.165828D+01 0.189448D+01 -0.361117D+00 0.715553D+00 0.193976D+01 24 0.244056D+00 -0.102464D+01 -0.347144D+00 0.137142D-01 -0.416055D-01 25 -0.141764D+00 -0.166169D+01 -0.475427D+00 -0.649563D-01 0.178310D+00 26 0.166544D+01 0.182197D+01 0.145462D+01 0.551277D+00 0.112435D+02 27 0.147534D+00 -0.192823D+01 -0.187338D+01 -0.312640D-01 -0.284915D+01 28 -0.100338D+00 -0.198486D+01 -0.187866D+01 -0.143994D+00 -0.263451D+01 21 22 23 24 25 21 0.000000D+00 22 0.216791D+01 0.000000D+00 23 0.190171D+01 0.125109D+00 0.000000D+00 24 0.514871D+00 0.103218D+00 0.327326D+02 0.000000D+00 25 -0.121245D+00 0.955209D-01 0.327813D+02 -0.733230D+01 0.000000D+00 26 0.159087D+01 0.134754D+01 0.843500D-01 -0.179054D-01 -0.367257D-02 27 0.718755D+00 -0.119152D+00 0.647009D-02 -0.690538D-01 -0.386825D-01 28 -0.698723D-01 0.704721D+00 -0.514014D-02 -0.454841D-01 -0.343204D-01 26 27 28 26 0.000000D+00 27 0.325470D+02 0.000000D+00 28 0.325929D+02 -0.726333D+01 0.000000D+00 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18459 -19.18347 -19.18212 -19.18211 -19.13481 Alpha occ. eigenvalues -- -14.57725 -14.57648 -10.27296 -10.26788 -10.26345 Alpha occ. eigenvalues -- -10.24682 -10.23375 -10.22803 -10.21983 -10.21925 Alpha occ. eigenvalues -- -10.21300 -10.20752 -10.17915 -1.25931 -1.25731 Alpha occ. eigenvalues -- -1.08488 -1.08294 -1.06028 -0.93610 -0.90652 Alpha occ. eigenvalues -- -0.85464 -0.82244 -0.75181 -0.73978 -0.73350 Alpha occ. eigenvalues -- -0.67775 -0.65372 -0.61840 -0.60839 -0.59772 Alpha occ. eigenvalues -- -0.58354 -0.56811 -0.56304 -0.55186 -0.54638 Alpha occ. eigenvalues -- -0.53937 -0.53140 -0.50555 -0.49892 -0.48364 Alpha occ. eigenvalues -- -0.46714 -0.45546 -0.43622 -0.43288 -0.41946 Alpha occ. eigenvalues -- -0.41494 -0.41092 -0.40191 -0.38344 -0.34966 Alpha occ. eigenvalues -- -0.34404 -0.34290 -0.33905 -0.33420 -0.32939 Alpha occ. eigenvalues -- -0.32303 -0.32003 -0.30436 -0.29418 -0.27211 Alpha virt. eigenvalues -- -0.12093 -0.11170 -0.04786 -0.04392 -0.02409 Alpha virt. eigenvalues -- 0.03486 0.04288 0.05180 0.05437 0.07497 Alpha virt. eigenvalues -- 0.08227 0.08899 0.09598 0.10173 0.10442 Alpha virt. eigenvalues -- 0.10706 0.10964 0.11696 0.12646 0.13682 Alpha virt. eigenvalues -- 0.14564 0.15343 0.15935 0.17388 0.18184 Alpha virt. eigenvalues -- 0.18465 0.19283 0.20411 0.20910 0.21305 Alpha virt. eigenvalues -- 0.21788 0.22614 0.22819 0.23257 0.23766 Alpha virt. eigenvalues -- 0.24375 0.25160 0.26214 0.27045 0.27980 Alpha virt. eigenvalues -- 0.28280 0.28982 0.29338 0.30609 0.31001 Alpha virt. eigenvalues -- 0.31748 0.32191 0.33221 0.33819 0.34093 Alpha virt. eigenvalues -- 0.35181 0.35273 0.35977 0.36623 0.37125 Alpha virt. eigenvalues -- 0.37907 0.38060 0.38665 0.38942 0.39803 Alpha virt. eigenvalues -- 0.40679 0.41231 0.41489 0.42016 0.42575 Alpha virt. eigenvalues -- 0.42814 0.43432 0.44116 0.44324 0.44629 Alpha virt. eigenvalues -- 0.44743 0.45054 0.46039 0.46429 0.47025 Alpha virt. eigenvalues -- 0.47184 0.47964 0.48737 0.49108 0.49778 Alpha virt. eigenvalues -- 0.50488 0.50798 0.51891 0.52383 0.52663 Alpha virt. eigenvalues -- 0.54478 0.54994 0.55623 0.56354 0.57575 Alpha virt. eigenvalues -- 0.58681 0.58963 0.59605 0.60308 0.61339 Alpha virt. eigenvalues -- 0.61528 0.61842 0.63267 0.63594 0.64276 Alpha virt. eigenvalues -- 0.65103 0.66082 0.66747 0.67187 0.68035 Alpha virt. eigenvalues -- 0.69917 0.70180 0.71465 0.71810 0.72612 Alpha virt. eigenvalues -- 0.73704 0.74423 0.75779 0.77912 0.78171 Alpha virt. eigenvalues -- 0.78676 0.79154 0.79993 0.81901 0.82394 Alpha virt. eigenvalues -- 0.83161 0.84688 0.85078 0.86262 0.86528 Alpha virt. eigenvalues -- 0.87634 0.88370 0.88610 0.90481 0.90817 Alpha virt. eigenvalues -- 0.92711 0.93428 0.94432 0.95002 0.95989 Alpha virt. eigenvalues -- 0.97573 0.98158 0.98879 0.99638 0.99940 Alpha virt. eigenvalues -- 1.00274 1.02150 1.02670 1.03229 1.03756 Alpha virt. eigenvalues -- 1.04587 1.05635 1.06098 1.07001 1.08655 Alpha virt. eigenvalues -- 1.09998 1.10248 1.11366 1.12189 1.13475 Alpha virt. eigenvalues -- 1.13778 1.15182 1.15779 1.17739 1.18340 Alpha virt. eigenvalues -- 1.18670 1.20074 1.20469 1.21890 1.22036 Alpha virt. eigenvalues -- 1.24127 1.24266 1.25725 1.26172 1.27203 Alpha virt. eigenvalues -- 1.27705 1.28458 1.30541 1.30871 1.32179 Alpha virt. eigenvalues -- 1.32675 1.33642 1.35000 1.36532 1.36715 Alpha virt. eigenvalues -- 1.37604 1.38182 1.38965 1.39708 1.39991 Alpha virt. eigenvalues -- 1.40761 1.42164 1.42627 1.43791 1.44406 Alpha virt. eigenvalues -- 1.45469 1.46386 1.47141 1.48012 1.48574 Alpha virt. eigenvalues -- 1.48956 1.50210 1.51026 1.51781 1.52651 Alpha virt. eigenvalues -- 1.53875 1.54669 1.56623 1.56822 1.57284 Alpha virt. eigenvalues -- 1.58493 1.58696 1.60362 1.61381 1.62044 Alpha virt. eigenvalues -- 1.63095 1.63936 1.64612 1.65596 1.66944 Alpha virt. eigenvalues -- 1.67421 1.68120 1.68849 1.70768 1.72125 Alpha virt. eigenvalues -- 1.72843 1.73616 1.75683 1.76041 1.77100 Alpha virt. eigenvalues -- 1.77925 1.79637 1.80964 1.82078 1.83081 Alpha virt. eigenvalues -- 1.86523 1.87793 1.89120 1.90080 1.92006 Alpha virt. eigenvalues -- 1.93024 1.94662 1.95658 1.97279 1.98608 Alpha virt. eigenvalues -- 1.99238 2.00108 2.01208 2.01648 2.03192 Alpha virt. eigenvalues -- 2.03434 2.05414 2.06883 2.07756 2.08172 Alpha virt. eigenvalues -- 2.08953 2.10910 2.12113 2.12834 2.13271 Alpha virt. eigenvalues -- 2.14798 2.15171 2.17210 2.19404 2.20364 Alpha virt. eigenvalues -- 2.21052 2.22681 2.23521 2.24278 2.25671 Alpha virt. eigenvalues -- 2.26029 2.27779 2.31361 2.32005 2.35152 Alpha virt. eigenvalues -- 2.36393 2.37168 2.41393 2.43246 2.43856 Alpha virt. eigenvalues -- 2.45581 2.46277 2.49364 2.50047 2.51256 Alpha virt. eigenvalues -- 2.51617 2.53193 2.53676 2.55019 2.55780 Alpha virt. eigenvalues -- 2.57581 2.58559 2.59358 2.60554 2.61963 Alpha virt. eigenvalues -- 2.64274 2.65217 2.66568 2.67709 2.68961 Alpha virt. eigenvalues -- 2.70376 2.70832 2.72405 2.72676 2.74019 Alpha virt. eigenvalues -- 2.74610 2.74964 2.75653 2.77460 2.77778 Alpha virt. eigenvalues -- 2.78681 2.79057 2.81046 2.81989 2.82671 Alpha virt. eigenvalues -- 2.83408 2.84237 2.85238 2.85779 2.86394 Alpha virt. eigenvalues -- 2.86971 2.87530 2.88857 2.89483 2.90755 Alpha virt. eigenvalues -- 2.91367 2.92393 2.93646 2.94192 2.94711 Alpha virt. eigenvalues -- 2.95798 2.96279 2.97484 2.98761 2.99521 Alpha virt. eigenvalues -- 3.00323 3.00937 3.02311 3.03721 3.03868 Alpha virt. eigenvalues -- 3.05221 3.05395 3.06812 3.07201 3.08203 Alpha virt. eigenvalues -- 3.08741 3.10039 3.11112 3.11714 3.11986 Alpha virt. eigenvalues -- 3.12719 3.13491 3.14216 3.14804 3.15943 Alpha virt. eigenvalues -- 3.17074 3.17588 3.18829 3.19449 3.20136 Alpha virt. eigenvalues -- 3.21618 3.22314 3.22549 3.24331 3.25318 Alpha virt. eigenvalues -- 3.26007 3.27382 3.27969 3.29356 3.30004 Alpha virt. eigenvalues -- 3.30526 3.31080 3.32788 3.33081 3.33147 Alpha virt. eigenvalues -- 3.34338 3.36097 3.36944 3.38810 3.39892 Alpha virt. eigenvalues -- 3.40840 3.42149 3.43156 3.43341 3.44337 Alpha virt. eigenvalues -- 3.45883 3.46605 3.47156 3.47944 3.48970 Alpha virt. eigenvalues -- 3.50387 3.51620 3.52976 3.53955 3.54967 Alpha virt. eigenvalues -- 3.57703 3.58417 3.59054 3.60088 3.61880 Alpha virt. eigenvalues -- 3.62807 3.65081 3.65765 3.67956 3.68846 Alpha virt. eigenvalues -- 3.69388 3.70880 3.71834 3.72307 3.73651 Alpha virt. eigenvalues -- 3.74211 3.75514 3.77110 3.78136 3.78626 Alpha virt. eigenvalues -- 3.81030 3.81474 3.82435 3.83316 3.85198 Alpha virt. eigenvalues -- 3.85473 3.86286 3.87577 3.88919 3.90725 Alpha virt. eigenvalues -- 3.91134 3.92003 3.93477 3.93767 3.94563 Alpha virt. eigenvalues -- 3.96062 3.96996 3.98470 3.98747 4.00045 Alpha virt. eigenvalues -- 4.00887 4.01430 4.02892 4.03645 4.04880 Alpha virt. eigenvalues -- 4.05837 4.06473 4.07702 4.09050 4.09691 Alpha virt. eigenvalues -- 4.10470 4.10814 4.13344 4.13743 4.14174 Alpha virt. eigenvalues -- 4.14827 4.15551 4.16394 4.17121 4.18229 Alpha virt. eigenvalues -- 4.19725 4.20797 4.21298 4.22952 4.24348 Alpha virt. eigenvalues -- 4.24999 4.27409 4.27552 4.28968 4.30516 Alpha virt. eigenvalues -- 4.31508 4.32276 4.33538 4.35361 4.36787 Alpha virt. eigenvalues -- 4.39200 4.39684 4.41451 4.42881 4.44737 Alpha virt. eigenvalues -- 4.45390 4.47515 4.47848 4.48488 4.50105 Alpha virt. eigenvalues -- 4.52134 4.53553 4.55092 4.56626 4.57184 Alpha virt. eigenvalues -- 4.59379 4.60807 4.61392 4.63123 4.63842 Alpha virt. eigenvalues -- 4.65222 4.65742 4.66830 4.68284 4.70749 Alpha virt. eigenvalues -- 4.71702 4.72875 4.73974 4.74237 4.75642 Alpha virt. eigenvalues -- 4.76191 4.77798 4.78272 4.80740 4.81432 Alpha virt. eigenvalues -- 4.82969 4.84402 4.86395 4.88055 4.88665 Alpha virt. eigenvalues -- 4.89632 4.91145 4.91227 4.94749 4.96478 Alpha virt. eigenvalues -- 4.97257 4.98662 5.01916 5.03215 5.03938 Alpha virt. eigenvalues -- 5.05325 5.06158 5.06696 5.08368 5.08867 Alpha virt. eigenvalues -- 5.09658 5.10283 5.11060 5.12257 5.13334 Alpha virt. eigenvalues -- 5.14699 5.15204 5.15992 5.17621 5.19584 Alpha virt. eigenvalues -- 5.20594 5.21691 5.22091 5.23002 5.24668 Alpha virt. eigenvalues -- 5.25727 5.29036 5.29187 5.30460 5.30738 Alpha virt. eigenvalues -- 5.32462 5.34262 5.35414 5.35859 5.38520 Alpha virt. eigenvalues -- 5.38716 5.40186 5.41560 5.42270 5.43116 Alpha virt. eigenvalues -- 5.46202 5.47477 5.48865 5.50452 5.52037 Alpha virt. eigenvalues -- 5.55794 5.58039 5.58882 5.59611 5.61743 Alpha virt. eigenvalues -- 5.64702 5.66064 5.66596 5.69887 5.70312 Alpha virt. eigenvalues -- 5.74375 5.74663 5.76176 5.80262 5.86086 Alpha virt. eigenvalues -- 5.89548 5.90983 5.91853 5.96575 5.97325 Alpha virt. eigenvalues -- 6.14308 6.16127 6.20853 6.25598 6.25768 Alpha virt. eigenvalues -- 6.30775 6.33818 6.35315 6.36020 6.36528 Alpha virt. eigenvalues -- 6.38137 6.39493 6.40175 6.40908 6.42817 Alpha virt. eigenvalues -- 6.43364 6.49099 6.52645 6.71433 6.78982 Alpha virt. eigenvalues -- 6.79189 6.80973 6.82915 6.84964 6.85582 Alpha virt. eigenvalues -- 6.87789 6.91724 6.91932 7.05178 7.08204 Alpha virt. eigenvalues -- 7.09637 7.10924 7.25477 7.26013 7.38201 Alpha virt. eigenvalues -- 7.42164 7.42711 7.43709 7.51167 7.53934 Alpha virt. eigenvalues -- 22.68925 22.97980 23.02126 23.05261 23.16782 Alpha virt. eigenvalues -- 23.19958 23.26479 23.40449 23.57362 23.67119 Alpha virt. eigenvalues -- 23.93038 32.53114 32.55270 43.84740 44.01570 Alpha virt. eigenvalues -- 44.05537 44.07472 44.12289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.414306 0.246425 -0.066138 0.432968 -0.029043 -0.015557 2 C 0.246425 5.200610 -0.016374 -0.027322 0.439504 -0.011945 3 C -0.066138 -0.016374 6.204203 -0.024566 -0.048931 0.394497 4 H 0.432968 -0.027322 -0.024566 0.519440 0.002711 -0.006666 5 H -0.029043 0.439504 -0.048931 0.002711 0.555402 0.002874 6 H -0.015557 -0.011945 0.394497 -0.006666 0.002874 0.533689 7 C 0.063366 0.057140 -0.068115 0.000471 -0.000993 -0.011680 8 H 0.031802 0.030632 -0.238188 -0.000346 0.004925 0.007766 9 O 0.011335 0.008275 -0.140611 -0.000039 0.000474 0.007596 10 C -0.033196 0.272247 -0.010015 -0.001878 -0.021992 -0.003973 11 H 0.010529 -0.047721 -0.001962 -0.000048 -0.003611 0.001070 12 H -0.007791 -0.038056 0.005902 0.000587 -0.003177 -0.000070 13 H -0.006360 -0.032888 -0.006798 0.002139 0.005212 0.001205 14 C 0.282675 -0.049615 -0.025133 -0.028499 -0.000274 0.004535 15 C -0.159885 0.016382 0.041306 -0.000164 -0.002224 -0.001330 16 C -0.118638 -0.020047 0.017497 0.002665 0.002465 -0.001060 17 C 0.021146 -0.003961 0.003668 -0.000860 0.000023 -0.000022 18 C 0.020234 -0.003748 -0.001827 -0.001087 -0.000254 0.000042 19 H -0.007785 0.000021 0.000404 0.000507 -0.000820 -0.000077 20 C -0.010780 0.001042 0.001239 0.000292 -0.000063 -0.000014 21 H 0.000015 -0.000032 -0.000045 -0.000012 0.000002 0.000001 22 H -0.000188 -0.000045 0.000023 0.000007 0.000054 -0.000000 23 N 0.003983 0.000344 0.001774 -0.002843 0.000059 0.000361 24 O -0.010765 0.005868 -0.002211 0.004085 -0.000106 0.001004 25 O -0.001084 0.000152 -0.001153 0.000195 0.000000 -0.000044 26 N -0.000021 0.000002 0.000008 0.000001 -0.000000 -0.000000 27 O -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.063366 0.031802 0.011335 -0.033196 0.010529 -0.007791 2 C 0.057140 0.030632 0.008275 0.272247 -0.047721 -0.038056 3 C -0.068115 -0.238188 -0.140611 -0.010015 -0.001962 0.005902 4 H 0.000471 -0.000346 -0.000039 -0.001878 -0.000048 0.000587 5 H -0.000993 0.004925 0.000474 -0.021992 -0.003611 -0.003177 6 H -0.011680 0.007766 0.007596 -0.003973 0.001070 -0.000070 7 C 4.720905 0.512551 0.666607 -0.002494 -0.000389 0.000108 8 H 0.512551 0.632326 -0.059813 -0.000412 -0.000005 0.000059 9 O 0.666607 -0.059813 7.825494 -0.000552 -0.000032 0.000003 10 C -0.002494 -0.000412 -0.000552 4.798101 0.417291 0.414409 11 H -0.000389 -0.000005 -0.000032 0.417291 0.578444 -0.024061 12 H 0.000108 0.000059 0.000003 0.414409 -0.024061 0.585592 13 H -0.000127 -0.000043 0.000007 0.415432 -0.024206 -0.023941 14 C -0.009663 0.015942 -0.001778 0.004524 -0.000746 0.000293 15 C -0.021151 -0.013543 0.000716 -0.001335 0.000084 0.000040 16 C -0.004070 -0.007194 0.000215 0.002279 -0.000178 -0.000316 17 C -0.001158 -0.001031 0.000101 0.000049 0.000001 -0.000001 18 C 0.000811 0.001485 -0.000020 0.000116 -0.000002 -0.000022 19 H 0.000116 -0.000290 0.000002 0.000094 -0.000010 0.000264 20 C -0.000699 -0.000705 0.000007 -0.000004 -0.000001 -0.000002 21 H 0.000040 0.000015 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000004 -0.000005 -0.000000 0.000001 0.000000 -0.000001 23 N 0.000071 -0.000367 0.000197 -0.000028 -0.000001 -0.000002 24 O 0.001128 0.000082 0.000003 -0.000356 0.000004 0.000000 25 O 0.001721 0.000078 -0.000121 -0.000000 0.000000 -0.000000 26 N -0.000002 -0.000012 0.000000 -0.000000 0.000000 -0.000000 27 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.006360 0.282675 -0.159885 -0.118638 0.021146 0.020234 2 C -0.032888 -0.049615 0.016382 -0.020047 -0.003961 -0.003748 3 C -0.006798 -0.025133 0.041306 0.017497 0.003668 -0.001827 4 H 0.002139 -0.028499 -0.000164 0.002665 -0.000860 -0.001087 5 H 0.005212 -0.000274 -0.002224 0.002465 0.000023 -0.000254 6 H 0.001205 0.004535 -0.001330 -0.001060 -0.000022 0.000042 7 C -0.000127 -0.009663 -0.021151 -0.004070 -0.001158 0.000811 8 H -0.000043 0.015942 -0.013543 -0.007194 -0.001031 0.001485 9 O 0.000007 -0.001778 0.000716 0.000215 0.000101 -0.000020 10 C 0.415432 0.004524 -0.001335 0.002279 0.000049 0.000116 11 H -0.024206 -0.000746 0.000084 -0.000178 0.000001 -0.000002 12 H -0.023941 0.000293 0.000040 -0.000316 -0.000001 -0.000022 13 H 0.587811 0.001840 -0.000116 0.000158 -0.000007 -0.000011 14 C 0.001840 5.346427 0.219991 0.370801 0.071053 0.032913 15 C -0.000116 0.219991 5.629703 0.052852 0.224651 -0.140906 16 C 0.000158 0.370801 0.052852 5.107550 -0.171446 0.383207 17 C -0.000007 0.071053 0.224651 -0.171446 5.237722 0.007112 18 C -0.000011 0.032913 -0.140906 0.383207 0.007112 5.115653 19 H 0.000008 -0.035773 0.004457 0.425385 0.000468 -0.026790 20 C 0.000002 -0.114495 0.050423 0.032213 0.275650 0.310584 21 H -0.000000 0.009928 -0.025941 -0.002153 0.385924 0.004722 22 H 0.000000 0.005779 -0.000932 -0.017960 0.005266 0.401369 23 N 0.000018 -0.018532 0.262773 0.005922 -0.027529 0.000722 24 O -0.000021 -0.009656 -0.070188 -0.000233 0.007091 0.000035 25 O -0.000000 0.005119 -0.114901 -0.001561 0.024009 0.001052 26 N 0.000000 -0.001272 0.007581 0.006202 -0.047704 -0.052050 27 O -0.000000 0.001532 -0.003565 -0.004947 0.018910 0.046556 28 O -0.000000 0.001445 -0.009192 -0.002773 0.031819 0.023377 19 20 21 22 23 24 1 C -0.007785 -0.010780 0.000015 -0.000188 0.003983 -0.010765 2 C 0.000021 0.001042 -0.000032 -0.000045 0.000344 0.005868 3 C 0.000404 0.001239 -0.000045 0.000023 0.001774 -0.002211 4 H 0.000507 0.000292 -0.000012 0.000007 -0.002843 0.004085 5 H -0.000820 -0.000063 0.000002 0.000054 0.000059 -0.000106 6 H -0.000077 -0.000014 0.000001 -0.000000 0.000361 0.001004 7 C 0.000116 -0.000699 0.000040 -0.000004 0.000071 0.001128 8 H -0.000290 -0.000705 0.000015 -0.000005 -0.000367 0.000082 9 O 0.000002 0.000007 -0.000000 -0.000000 0.000197 0.000003 10 C 0.000094 -0.000004 -0.000000 0.000001 -0.000028 -0.000356 11 H -0.000010 -0.000001 0.000000 0.000000 -0.000001 0.000004 12 H 0.000264 -0.000002 -0.000000 -0.000001 -0.000002 0.000000 13 H 0.000008 0.000002 -0.000000 0.000000 0.000018 -0.000021 14 C -0.035773 -0.114495 0.009928 0.005779 -0.018532 -0.009656 15 C 0.004457 0.050423 -0.025941 -0.000932 0.262773 -0.070188 16 C 0.425385 0.032213 -0.002153 -0.017960 0.005922 -0.000233 17 C 0.000468 0.275650 0.385924 0.005266 -0.027529 0.007091 18 C -0.026790 0.310584 0.004722 0.401369 0.000722 0.000035 19 H 0.469404 0.008914 0.000043 -0.002733 -0.000187 0.000013 20 C 0.008914 5.365906 -0.017518 -0.028595 0.007233 -0.002904 21 H 0.000043 -0.017518 0.426263 -0.000205 -0.002776 0.000869 22 H -0.002733 -0.028595 -0.000205 0.438881 0.000014 0.000001 23 N -0.000187 0.007233 -0.002776 0.000014 5.570245 0.358365 24 O 0.000013 -0.002904 0.000869 0.000001 0.358365 8.147765 25 O 0.000012 -0.011093 0.021693 0.000006 0.377617 -0.111819 26 N -0.000175 0.396832 -0.006548 -0.005597 -0.000089 0.000007 27 O -0.000123 -0.157026 0.001286 0.024533 0.000003 -0.000000 28 O 0.000004 -0.144275 0.025323 0.001085 0.000025 -0.000001 25 26 27 28 1 C -0.001084 -0.000021 -0.000002 0.000000 2 C 0.000152 0.000002 -0.000000 -0.000000 3 C -0.001153 0.000008 0.000000 0.000000 4 H 0.000195 0.000001 -0.000000 -0.000000 5 H 0.000000 -0.000000 0.000000 0.000000 6 H -0.000044 -0.000000 0.000000 0.000000 7 C 0.001721 -0.000002 -0.000001 0.000000 8 H 0.000078 -0.000012 0.000000 -0.000001 9 O -0.000121 0.000000 0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 14 C 0.005119 -0.001272 0.001532 0.001445 15 C -0.114901 0.007581 -0.003565 -0.009192 16 C -0.001561 0.006202 -0.004947 -0.002773 17 C 0.024009 -0.047704 0.018910 0.031819 18 C 0.001052 -0.052050 0.046556 0.023377 19 H 0.000012 -0.000175 -0.000123 0.000004 20 C -0.011093 0.396832 -0.157026 -0.144275 21 H 0.021693 -0.006548 0.001286 0.025323 22 H 0.000006 -0.005597 0.024533 0.001085 23 N 0.377617 -0.000089 0.000003 0.000025 24 O -0.111819 0.000007 -0.000000 -0.000001 25 O 8.130094 0.000067 0.000000 -0.000036 26 N 0.000067 5.474416 0.393014 0.394614 27 O 0.000000 0.393014 8.129433 -0.125230 28 O -0.000036 0.394614 -0.125230 8.126365 Mulliken charges: 1 1 C -0.071548 2 C -0.026890 3 C -0.018452 4 H 0.128260 5 H 0.097781 6 H 0.097799 7 C 0.095512 8 H 0.084293 9 O -0.318067 10 C -0.248308 11 H 0.095550 12 H 0.090183 13 H 0.080685 14 C -0.079361 15 C 0.054415 16 C -0.056836 17 C -0.060944 18 C -0.123272 19 H 0.164645 20 C 0.037833 21 H 0.179106 22 H 0.179249 23 N 0.462629 24 O -0.318061 25 O -0.320005 26 N 0.440729 27 O -0.324375 28 O -0.322551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056713 2 C 0.070891 3 C 0.079347 7 C 0.179805 9 O -0.318067 10 C 0.018109 14 C -0.079361 15 C 0.054415 16 C 0.107810 17 C 0.118163 18 C 0.055977 20 C 0.037833 23 N 0.462629 24 O -0.318061 25 O -0.320005 26 N 0.440729 27 O -0.324375 28 O -0.322551 Electronic spatial extent (au): = 4869.0091 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9111 Y= -7.4464 Z= -2.9434 Tot= 8.5198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.8709 YY= -110.1706 ZZ= -109.7851 XY= -13.8756 XZ= -5.7312 YZ= -2.9656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2621 YY= 5.4383 ZZ= 5.8238 XY= -13.8756 XZ= -5.7312 YZ= -2.9656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.6696 YYY= -40.4193 ZZZ= -17.0591 XYY= -5.4046 XXY= -15.0919 XXZ= -48.7243 XZZ= -32.9199 YZZ= -10.8139 YYZ= -1.9039 XYZ= -12.5455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4830.5759 YYYY= -1488.5495 ZZZZ= -644.8921 XXXY= -136.4310 XXXZ= -40.6976 YYYX= -18.0657 YYYZ= 0.3371 ZZZX= -72.9292 ZZZY= -41.9686 XXYY= -983.6342 XXZZ= -854.5496 YYZZ= -361.3961 XXYZ= -32.8525 YYXZ= -2.7294 ZZXY= -44.9945 N-N= 1.303520266405D+03 E-N=-4.734858295107D+03 KE= 9.068621675258D+02 Test job not archived. 1\1\GINC-AX4\SP\RB3LYP\Gen\C11H10N2O5\ROOT\25-Aug-2018\0\\#N Geom=AllC heck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas NMR=ReadFC IOp(3/6=2 2)\\4a\\0,1\C,0,1.852797,-0.512547,-0.719188\C,0,2.739254,-1.510088,-0 .077098\C,0,2.867893,-0.043286,0.329251\H,0,2.132763,-0.197432,-1.7141 34\H,0,2.282035,-2.130914,0.684162\H,0,3.717014,0.513996,-0.039892\C,0 ,2.411355,0.329006,1.672362\H,0,1.536339,-0.234312,2.050706\O,0,2.9345 1,1.176987,2.360933\C,0,3.858335,-2.166134,-0.841918\H,0,4.659918,-2.4 73899,-0.170277\H,0,3.495094,-3.051562,-1.365489\H,0,4.277955,-1.48483 4,-1.582284\C,0,0.385616,-0.468244,-0.469903\C,0,-0.372886,0.712599,-0 .468133\C,0,-0.307542,-1.65476,-0.2172\C,0,-1.73325,0.728141,-0.21515\ C,0,-1.671394,-1.676432,0.016019\H,0,0.241859,-2.583589,-0.209479\C,0, -2.367001,-0.477273,0.01459\H,0,-2.280857,1.655284,-0.203713\H,0,-2.19 2146,-2.603035,0.196998\N,0,0.246531,2.02411,-0.723771\O,0,1.213982,2. 067334,-1.466892\O,0,-0.256474,2.997617,-0.185181\N,0,-3.815054,-0.480 071,0.263514\O,0,-4.35095,-1.55665,0.477525\O,0,-4.399739,0.591729,0.2 4279\\Version=ES64L-G16RevA.03\State=1-A\HF=-911.0192324\RMSD=8.796e-1 1\Dipole=1.1453195,-2.9296255,-1.1580126\Quadrupole=-8.373072,4.043219 5,4.3298525,-10.3161491,-4.2610303,-2.2048661\PG=C01 [X(C11H10N2O5)]\\ @ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 5 days 10 hours 44 minutes 41.3 seconds. Elapsed time: 0 days 2 hours 18 minutes 12.3 seconds. File lengths (MBytes): RWF= 2592 Int= 0 D2E= 0 Chk= 76 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 25 23:41:37 2018.