Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79823/Gau-7485.inp" -scrdir="/home/scan-user-1/run/79823/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7486. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 11-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5408222.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-311+G(d,p) scrf=(CPCM,solvent=chloroform) NMR(spinspin,mixed ) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,10=1100000,11=2,16=1,25=1,30=1,70=2101,72=7,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16,47=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 1.3807 2.3178 -1.6614 C 0 1.2152 2.1544 -0.1377 C 0 2.0454 0.9908 -2.0841 C 0 1.9811 0.8759 0.1435 C 0 1.6313 -0.0998 0.9944 C 0 3.0419 0.7185 -0.921 C 0 4.1533 1.7802 -0.7597 C 0 3.7728 -0.6315 -1.0353 C 0 0.3314 -0.1467 1.7418 C 0 -0.7982 -0.977 1.0564 C 0 0.9693 -0.1177 -2.3059 C 0 -0.2803 -0.1983 -1.4033 C 0 -0.6402 -1.3753 -0.4629 C 0 -2.2066 -0.518 1.5647 C 0 -3.3434 -1.3498 0.9379 C 0 -3.2715 -1.3517 -0.5906 C 0 -1.9542 -1.9946 -1.0308 C 0 0.3661 -2.5488 -0.6241 O 0 -1.0947 0.691 -1.5109 S 0 -2.545 1.2555 1.2351 S 0 -2.3191 -0.7944 3.3851 C 0 -3.4774 1.57 2.7615 C 0 -2.6607 0.9198 3.8831 H 0 0.4371 2.5368 -2.2041 H 0 2.0458 3.1799 -1.8983 H 0 1.6811 3.0017 0.4151 H 0 0.1462 2.1187 0.1535 H 0 2.6264 1.122 -3.0299 H 0 2.2561 -1.0017 1.0707 H 0 4.7669 1.5679 0.1453 H 0 4.8344 1.7778 -1.6408 H 0 3.7961 2.8234 -0.639 H 0 4.4485 -0.6324 -1.9206 H 0 4.4008 -0.8305 -0.1376 H 0 3.1115 -1.5086 -1.1619 H 0 0.0098 0.898 1.9306 H 0 0.5505 -0.5416 2.7624 H 0 -0.6999 -1.9925 1.5275 H 0 1.4455 -1.1075 -2.4428 H 0 0.541 0.0817 -3.3203 H 0 -4.3457 -0.9804 1.2615 H 0 -3.2764 -2.409 1.2857 H 0 -3.3895 -0.3275 -1.006 H 0 -4.1283 -1.9398 -1.001 H 0 -1.9127 -2.0241 -2.1462 H 0 -2.0321 -3.0624 -0.7115 H 0 1.3964 -2.3019 -0.3179 H 0 0.0935 -3.4306 -0.0015 H 0 0.4121 -2.9243 -1.6712 H 0 -3.6025 2.6625 2.9415 H 0 -4.4965 1.1209 2.7063 H 0 -3.2138 0.9547 4.8498 H 0 -1.7027 1.4726 4.0316 Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 -2.787934 -0.886118 -1.869723 2 6 0 -1.831322 -1.672953 -0.952370 3 6 0 -3.399563 0.163098 -0.917627 4 6 0 -2.166631 -1.126899 0.422269 5 6 0 -1.302429 -0.849287 1.409420 6 6 0 -3.597003 -0.640321 0.399755 7 6 0 -4.585273 -1.823741 0.293568 8 6 0 -4.100342 0.214709 1.576765 9 6 0 0.189904 -0.922448 1.274751 10 6 0 0.890073 0.424466 0.913150 11 6 0 -2.466685 1.408726 -0.798844 12 6 0 -0.931346 1.249300 -0.797639 13 6 0 0.013863 1.620781 0.371887 14 6 0 2.284275 0.161281 0.250147 15 6 0 3.021327 1.474671 -0.079770 16 6 0 2.162233 2.411095 -0.932151 17 6 0 0.903912 2.791216 -0.148242 18 6 0 -0.768693 2.300060 1.530297 19 8 0 -0.414701 0.892400 -1.832714 20 16 0 2.170664 -0.834224 -1.287551 21 16 0 3.365693 -0.743061 1.439941 22 6 0 3.714092 -1.759600 -1.043240 23 6 0 3.694825 -2.211419 0.420738 24 1 0 -2.304082 -0.446002 -2.766969 25 1 0 -3.582559 -1.551578 -2.278906 26 1 0 -2.043473 -2.765872 -0.985351 27 1 0 -0.773453 -1.533145 -1.252703 28 1 0 -4.400331 0.497486 -1.286357 29 1 0 -1.673992 -0.411192 2.347309 30 1 0 -4.602477 -2.403823 1.244257 31 1 0 -5.619539 -1.459905 0.098233 32 1 0 -4.354403 -2.562101 -0.501385 33 1 0 -5.132443 0.581568 1.375495 34 1 0 -4.135200 -0.374506 2.520937 35 1 0 -3.496953 1.117166 1.786867 36 1 0 0.426159 -1.714295 0.534729 37 1 0 0.588995 -1.332304 2.233041 38 1 0 1.183158 0.844482 1.913413 39 1 0 -2.813158 2.085301 0.005777 40 1 0 -2.661202 2.015324 -1.718849 41 1 0 3.988132 1.279983 -0.602421 42 1 0 3.281950 2.012285 0.863842 43 1 0 1.913749 1.955376 -1.915026 44 1 0 2.745190 3.333897 -1.170884 45 1 0 0.289839 3.498119 -0.756446 46 1 0 1.272888 3.392991 0.717749 47 1 0 -1.508754 1.643515 2.017631 48 1 0 -0.100868 2.630383 2.357587 49 1 0 -1.306653 3.215699 1.196022 50 1 0 3.773995 -2.635201 -1.729783 51 1 0 4.601712 -1.115316 -1.244067 52 1 0 4.661768 -2.687867 0.702985 53 1 0 2.894212 -2.972814 0.577904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4208346 0.1737303 0.1591547 Standard basis: 6-311+G(d,p) (5D, 7F) Converting basis for Fermi contact spin-spin IFCMod=1. AO basis functions are being uncontracted. There are 1262 symmetry adapted cartesian basis functions of A symmetry. There are 1239 symmetry adapted basis functions of A symmetry. 1239 basis functions, 1262 primitive gaussians, 1262 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2562.5817974761 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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. NBasis= 1239 RedAO= T EigKep= 1.27D-06 NBF= 1239 NBsUse= 1235 1.00D-06 EigRej= 8.90D-07 NBFU= 1235 ExpMin= 4.05D-02 ExpMax= 3.74D+05 ExpMxC= 3.74D+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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2916 813. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2644 206. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.01858 SCF Done: E(RB3LYP) = -1652.07764156 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1235 NBasis= 1239 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 1235 NOA= 95 NOB= 95 NVA= 1140 NVB= 1140 **** Warning!!: The largest alpha MO coefficient is 0.11413314D+03 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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 53 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 53. 53 vectors produced by pass 0 Test12= 2.04D-17 1.89D-11 XBig12= 2.08D+02 4.89D+00. AX will form 53 AO Fock derivatives at one time. 53 vectors produced by pass 1 Test12= 2.04D-17 1.89D-11 XBig12= 1.32D+00 2.48D-01. 53 vectors produced by pass 2 Test12= 2.04D-17 1.89D-11 XBig12= 1.56D-02 2.24D-02. 53 vectors produced by pass 3 Test12= 2.04D-17 1.89D-11 XBig12= 1.11D-04 1.98D-03. 53 vectors produced by pass 4 Test12= 2.04D-17 1.89D-11 XBig12= 1.22D-06 2.03D-04. 53 vectors produced by pass 5 Test12= 2.04D-17 1.89D-11 XBig12= 9.12D-09 1.44D-05. 53 vectors produced by pass 6 Test12= 2.04D-17 1.89D-11 XBig12= 4.17D-11 9.42D-07. 53 vectors produced by pass 7 Test12= 2.04D-17 1.89D-11 XBig12= 2.30D-13 7.15D-08. 53 vectors produced by pass 8 Test12= 2.04D-17 1.89D-11 XBig12= 1.62D-15 5.74D-09. 53 vectors produced by pass 9 Test12= 2.04D-17 1.89D-11 XBig12= 4.76D-17 6.41D-10. 53 vectors produced by pass 10 Test12= 2.04D-17 1.89D-11 XBig12= 2.39D-17 3.11D-10. 52 vectors produced by pass 11 Test12= 2.04D-17 1.89D-11 XBig12= 7.21D-18 1.68D-10. 8 vectors produced by pass 12 Test12= 2.04D-17 1.89D-11 XBig12= 1.48D-18 5.86D-11. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 643 with 53 vectors. Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.123400D+11 2 0.156818D+02 0.123400D+11 3 0.165274D+02 0.368410D+00 0.123400D+11 4 0.138508D+00 0.219916D+02 0.136151D+01 0.123400D+11 5 0.183768D+01 0.169557D+01 0.159652D+01 0.408798D+02 0.123400D+11 6 0.101714D+01 0.350669D+01 0.158360D+02 0.198443D+02 0.110987D+01 7 0.789321D+00 0.338475D+00 0.156596D+00 -0.525647D+00 0.105695D+01 8 0.150331D+01 0.941821D+00 0.340781D+00 0.192009D+00 0.146161D+01 9 -0.124785D+00 0.143340D+01 -0.318149D+00 0.396943D+00 0.205245D+02 10 0.254623D+00 -0.393568D+00 0.441602D+00 0.146368D+01 -0.727307D+00 11 -0.665874D+00 0.223432D+00 0.192185D+02 0.256014D+00 0.161731D+00 12 0.455216D+00 -0.365995D-01 -0.728883D+00 0.809166D-02 0.113607D+00 13 -0.396445D-01 0.920514D-02 0.253173D+00 -0.363478D-01 0.761559D+00 14 0.142628D-01 -0.413835D-02 -0.140656D-01 -0.263413D-01 0.179456D+01 15 0.300779D-01 0.836158D-02 0.507545D-01 0.912949D-01 0.601790D-01 16 -0.116820D-02 0.232518D-02 -0.818298D-02 -0.191875D-02 0.814872D-03 17 0.344210D-01 0.645887D-02 -0.108586D+00 0.127453D-01 -0.423055D-01 18 0.234754D-01 -0.293715D-01 0.204625D+00 0.172951D+00 0.324810D+00 19 0.952794D+00 0.999974D+00 0.174329D+00 -0.604608D-02 0.205673D-01 20 -0.275378D-01 0.171167D+01 0.143204D-01 0.927423D-01 0.110794D+00 21 0.538583D-02 -0.146164D-01 -0.717025D-02 0.943693D-01 0.563889D-01 22 -0.332194D-02 0.261985D-01 -0.193975D-02 0.116973D-02 0.858514D-02 23 0.378463D-03 -0.308039D-02 -0.541490D-03 -0.407361D-02 0.189311D-01 24 0.179954D+02 -0.138021D+00 -0.328248D+00 0.459634D+00 0.738889D-02 25 0.162556D+02 -0.495906D+00 -0.235095D+00 0.953410D-01 0.182888D-01 26 -0.590683D+00 0.167749D+02 0.311416D+00 -0.932325D+00 0.581734D+00 27 -0.367806D+00 0.180259D+02 0.839392D-01 -0.428155D+00 0.487312D+00 28 -0.333293D+00 0.968529D+00 0.173222D+02 0.868248D+00 0.163059D+00 29 -0.703580D-01 0.101243D+01 -0.148981D+00 0.428021D+00 0.202267D+02 30 0.640634D-01 -0.177498D-01 0.120559D+01 0.229275D+00 -0.322588D-01 31 -0.350018D-01 0.211304D-01 0.277747D+00 0.100893D+01 0.742275D-01 32 0.401423D-01 0.161623D-01 0.148492D+00 0.251273D+00 -0.169512D-01 33 -0.241821D-01 0.598304D-01 0.246016D+00 0.104514D+01 0.103682D+00 34 0.104555D+00 -0.257149D-01 0.111434D+01 0.143553D+00 0.188934D-01 35 -0.209899D-01 -0.275264D-01 0.167127D+00 0.129581D+00 0.269146D-01 36 0.110471D-01 -0.531856D-02 0.669781D-01 0.845357D+00 -0.848141D+00 37 0.722511D-01 0.271496D-01 0.118345D+00 0.932331D+00 -0.101841D+01 38 -0.658797D-02 0.189424D-01 -0.125763D-01 -0.475038D-01 0.553202D-01 39 0.104672D+01 -0.270186D-01 -0.493873D+00 -0.148641D-01 0.539009D-02 40 0.200343D+00 -0.228241D-01 -0.717961D+00 -0.158978D-01 0.606260D-01 41 0.124911D-02 -0.215888D-02 0.771188D-02 0.100430D-01 0.797576D-01 42 -0.486454D-03 0.406672D-02 -0.463100D-03 -0.765631D-03 0.156573D-02 43 -0.493340D-04 -0.210499D-03 -0.885053D-03 0.666530D-03 -0.476129D-03 44 -0.172306D-03 -0.856027D-04 -0.308085D-02 0.236741D-02 0.133374D-02 45 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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) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.84805 -88.84574 -19.11529 -10.26902 -10.24669 Alpha occ. eigenvalues -- -10.21496 -10.21427 -10.20910 -10.20576 -10.19196 Alpha occ. eigenvalues -- -10.19083 -10.18502 -10.18015 -10.18006 -10.17673 Alpha occ. eigenvalues -- -10.17444 -10.17189 -10.16942 -10.16919 -10.16863 Alpha occ. eigenvalues -- -10.16848 -10.16681 -10.16675 -7.93083 -7.92838 Alpha occ. eigenvalues -- -5.89472 -5.89221 -5.89117 -5.88865 -5.88408 Alpha occ. eigenvalues -- -5.88167 -1.05491 -0.87593 -0.86940 -0.83213 Alpha occ. eigenvalues -- -0.79050 -0.78224 -0.76358 -0.75678 -0.73622 Alpha occ. eigenvalues -- -0.73103 -0.70371 -0.67736 -0.67028 -0.65910 Alpha occ. eigenvalues -- -0.65161 -0.62017 -0.60144 -0.59300 -0.58233 Alpha occ. eigenvalues -- -0.55818 -0.53757 -0.50687 -0.49858 -0.48599 Alpha occ. eigenvalues -- -0.48360 -0.47601 -0.47070 -0.46557 -0.45734 Alpha occ. eigenvalues -- -0.45533 -0.44077 -0.43895 -0.43247 -0.42702 Alpha occ. eigenvalues -- -0.42070 -0.40862 -0.40117 -0.39434 -0.39208 Alpha occ. eigenvalues -- -0.39119 -0.38765 -0.38102 -0.37966 -0.37241 Alpha occ. eigenvalues -- -0.36846 -0.36355 -0.35914 -0.35706 -0.35350 Alpha occ. eigenvalues -- -0.34621 -0.34185 -0.33315 -0.33174 -0.32434 Alpha occ. eigenvalues -- -0.32313 -0.31552 -0.31033 -0.30865 -0.29693 Alpha occ. eigenvalues -- -0.29378 -0.24768 -0.24268 -0.23183 -0.22526 Alpha virt. eigenvalues -- -0.03366 -0.00984 -0.00326 0.00007 0.00866 Alpha virt. eigenvalues -- 0.01020 0.01300 0.01856 0.02197 0.02338 Alpha virt. eigenvalues -- 0.02586 0.03011 0.03256 0.03869 0.04075 Alpha virt. eigenvalues -- 0.04302 0.04837 0.05358 0.05773 0.06074 Alpha virt. eigenvalues -- 0.06238 0.06358 0.06748 0.06911 0.07484 Alpha virt. eigenvalues -- 0.07752 0.07981 0.08458 0.08670 0.09264 Alpha virt. eigenvalues -- 0.09643 0.09846 0.09951 0.10128 0.10378 Alpha virt. eigenvalues -- 0.10488 0.11137 0.11196 0.11571 0.11713 Alpha virt. eigenvalues -- 0.12220 0.12381 0.12561 0.12601 0.13274 Alpha virt. eigenvalues -- 0.13509 0.13702 0.14019 0.14479 0.14589 Alpha virt. eigenvalues -- 0.14784 0.14979 0.15176 0.15549 0.15661 Alpha virt. eigenvalues -- 0.15929 0.16378 0.16567 0.16805 0.17090 Alpha virt. eigenvalues -- 0.17285 0.17360 0.17705 0.17720 0.18111 Alpha virt. eigenvalues -- 0.18242 0.18453 0.18694 0.19072 0.19409 Alpha virt. eigenvalues -- 0.19504 0.19532 0.19814 0.20005 0.20188 Alpha virt. eigenvalues -- 0.20345 0.20426 0.20790 0.21199 0.21498 Alpha virt. eigenvalues -- 0.21722 0.22021 0.22151 0.22410 0.22484 Alpha virt. eigenvalues -- 0.22874 0.23030 0.23079 0.23265 0.23506 Alpha virt. eigenvalues -- 0.23684 0.23970 0.24313 0.24390 0.24957 Alpha virt. eigenvalues -- 0.25233 0.25433 0.25682 0.26033 0.26172 Alpha virt. eigenvalues -- 0.26250 0.26364 0.26577 0.27317 0.27533 Alpha virt. eigenvalues -- 0.27770 0.27929 0.28419 0.28747 0.28866 Alpha virt. eigenvalues -- 0.29175 0.29522 0.29656 0.30008 0.30387 Alpha virt. eigenvalues -- 0.30533 0.30833 0.31102 0.31306 0.31856 Alpha virt. eigenvalues -- 0.31938 0.32529 0.32614 0.33416 0.33733 Alpha virt. eigenvalues -- 0.34208 0.34415 0.34823 0.35118 0.35487 Alpha virt. eigenvalues -- 0.35813 0.35954 0.36365 0.36928 0.37091 Alpha virt. eigenvalues -- 0.37747 0.38317 0.38403 0.38738 0.39172 Alpha virt. eigenvalues -- 0.39633 0.40228 0.40314 0.40700 0.41350 Alpha virt. eigenvalues -- 0.42293 0.42913 0.43517 0.44420 0.45078 Alpha virt. eigenvalues -- 0.45326 0.45486 0.46166 0.47195 0.47571 Alpha virt. eigenvalues -- 0.48252 0.48365 0.48828 0.49721 0.51077 Alpha virt. eigenvalues -- 0.51333 0.51793 0.52261 0.52700 0.53446 Alpha virt. eigenvalues -- 0.53927 0.54329 0.55021 0.55353 0.55747 Alpha virt. eigenvalues -- 0.56555 0.56639 0.57216 0.58332 0.58646 Alpha virt. eigenvalues -- 0.59213 0.59444 0.59646 0.59950 0.60782 Alpha virt. eigenvalues -- 0.61492 0.62162 0.62503 0.62727 0.63785 Alpha virt. eigenvalues -- 0.63902 0.64172 0.64319 0.65046 0.65395 Alpha virt. eigenvalues -- 0.65708 0.66318 0.66758 0.67078 0.67219 Alpha virt. eigenvalues -- 0.67301 0.67722 0.68254 0.68729 0.68873 Alpha virt. eigenvalues -- 0.69059 0.69655 0.69913 0.69947 0.70441 Alpha virt. eigenvalues -- 0.70847 0.71498 0.71664 0.72140 0.72382 Alpha virt. eigenvalues -- 0.72529 0.73161 0.73335 0.73497 0.74064 Alpha virt. eigenvalues -- 0.74308 0.74761 0.74997 0.75448 0.75790 Alpha virt. eigenvalues -- 0.76186 0.76612 0.76948 0.77327 0.77483 Alpha virt. eigenvalues -- 0.77885 0.78084 0.78819 0.78933 0.79231 Alpha virt. eigenvalues -- 0.79648 0.80431 0.81287 0.81593 0.82551 Alpha virt. eigenvalues -- 0.82721 0.83041 0.83617 0.84622 0.85724 Alpha virt. eigenvalues -- 0.86135 0.86891 0.87683 0.87904 0.89674 Alpha virt. eigenvalues -- 0.90050 0.91451 0.91791 0.92486 0.93556 Alpha virt. eigenvalues -- 0.94099 0.94952 0.95251 0.96924 0.97818 Alpha virt. eigenvalues -- 0.98225 0.99257 1.00018 1.00822 1.01490 Alpha virt. eigenvalues -- 1.02386 1.04154 1.04691 1.05472 1.06212 Alpha virt. eigenvalues -- 1.07310 1.08918 1.09839 1.11100 1.12775 Alpha virt. eigenvalues -- 1.13531 1.14722 1.15114 1.16270 1.17397 Alpha virt. eigenvalues -- 1.19135 1.19790 1.20406 1.22324 1.22477 Alpha virt. eigenvalues -- 1.23633 1.24701 1.25255 1.26660 1.27431 Alpha virt. eigenvalues -- 1.28351 1.29981 1.31000 1.31204 1.32702 Alpha virt. eigenvalues -- 1.34004 1.34973 1.36654 1.37575 1.38089 Alpha virt. eigenvalues -- 1.38254 1.40641 1.41350 1.42299 1.44369 Alpha virt. eigenvalues -- 1.44777 1.46185 1.47204 1.47520 1.47781 Alpha virt. eigenvalues -- 1.48045 1.49402 1.50170 1.50498 1.51191 Alpha virt. eigenvalues -- 1.51941 1.52666 1.52926 1.53190 1.53438 Alpha virt. eigenvalues -- 1.54496 1.54955 1.55258 1.55670 1.56012 Alpha virt. eigenvalues -- 1.56707 1.56948 1.57993 1.58232 1.58512 Alpha virt. eigenvalues -- 1.59248 1.59906 1.60340 1.60681 1.61135 Alpha virt. eigenvalues -- 1.61279 1.62178 1.63071 1.63598 1.63946 Alpha virt. eigenvalues -- 1.64102 1.64453 1.65178 1.65729 1.65848 Alpha virt. eigenvalues -- 1.66886 1.67428 1.68183 1.69176 1.69391 Alpha virt. eigenvalues -- 1.69955 1.70715 1.71106 1.71335 1.72271 Alpha virt. eigenvalues -- 1.72387 1.72909 1.73326 1.74318 1.74743 Alpha virt. eigenvalues -- 1.75104 1.76443 1.76896 1.77427 1.78173 Alpha virt. eigenvalues -- 1.78905 1.79095 1.79556 1.79995 1.80621 Alpha virt. eigenvalues -- 1.80702 1.81782 1.82563 1.82587 1.83212 Alpha virt. eigenvalues -- 1.83751 1.83939 1.84663 1.85111 1.86063 Alpha virt. eigenvalues -- 1.86579 1.87650 1.87945 1.89059 1.90098 Alpha virt. eigenvalues -- 1.90864 1.91154 1.91948 1.92734 1.93491 Alpha virt. eigenvalues -- 1.94161 1.94534 1.95490 1.95759 1.96750 Alpha virt. eigenvalues -- 1.97985 1.98363 1.99158 1.99246 2.00070 Alpha virt. eigenvalues -- 2.00894 2.01293 2.02138 2.04045 2.04270 Alpha virt. eigenvalues -- 2.05155 2.05672 2.06588 2.07168 2.07544 Alpha virt. eigenvalues -- 2.08790 2.09228 2.10584 2.11448 2.11916 Alpha virt. eigenvalues -- 2.12013 2.12631 2.13114 2.14169 2.15691 Alpha virt. eigenvalues -- 2.16608 2.16724 2.18267 2.18875 2.19207 Alpha virt. eigenvalues -- 2.19425 2.20194 2.21126 2.21323 2.21780 Alpha virt. eigenvalues -- 2.22145 2.22588 2.23803 2.25274 2.25497 Alpha virt. eigenvalues -- 2.25990 2.26838 2.27495 2.27758 2.28332 Alpha virt. eigenvalues -- 2.28721 2.29201 2.29626 2.30037 2.31391 Alpha virt. eigenvalues -- 2.31698 2.32138 2.32778 2.33035 2.33504 Alpha virt. eigenvalues -- 2.34583 2.34734 2.35541 2.36197 2.36672 Alpha virt. eigenvalues -- 2.36774 2.38698 2.39566 2.40349 2.40934 Alpha virt. eigenvalues -- 2.41901 2.43539 2.44431 2.44834 2.46031 Alpha virt. eigenvalues -- 2.46666 2.46974 2.47359 2.48739 2.50299 Alpha virt. eigenvalues -- 2.51344 2.51834 2.52788 2.53001 2.53311 Alpha virt. eigenvalues -- 2.55325 2.55685 2.57121 2.57543 2.58484 Alpha virt. eigenvalues -- 2.59602 2.60702 2.61016 2.61096 2.62329 Alpha virt. eigenvalues -- 2.63421 2.64368 2.64789 2.64962 2.66180 Alpha virt. eigenvalues -- 2.66547 2.67488 2.68480 2.69560 2.70017 Alpha virt. eigenvalues -- 2.71200 2.71808 2.73070 2.75141 2.76719 Alpha virt. eigenvalues -- 2.78016 2.78307 2.79102 2.79672 2.79984 Alpha virt. eigenvalues -- 2.81039 2.82889 2.83398 2.84723 2.85728 Alpha virt. eigenvalues -- 2.86423 2.87514 2.88007 2.88664 2.90187 Alpha virt. eigenvalues -- 2.92040 2.92870 2.93007 2.94776 2.98705 Alpha virt. eigenvalues -- 2.99457 3.00787 3.00895 3.01725 3.03756 Alpha virt. eigenvalues -- 3.04708 3.05963 3.09298 3.09699 3.11358 Alpha virt. eigenvalues -- 3.12215 3.13715 3.16193 3.18526 3.20150 Alpha virt. eigenvalues -- 3.23658 3.24968 3.26998 3.29248 3.31270 Alpha virt. eigenvalues -- 3.33419 3.34530 3.35996 3.37408 3.38488 Alpha virt. eigenvalues -- 3.39588 3.40539 3.42030 3.42315 3.42921 Alpha virt. eigenvalues -- 3.43359 3.43758 3.44239 3.44355 3.45485 Alpha virt. eigenvalues -- 3.46257 3.47030 3.47860 3.48346 3.50302 Alpha virt. eigenvalues -- 3.51747 3.53437 3.54162 3.55216 3.55861 Alpha virt. eigenvalues -- 3.56350 3.57584 3.58760 3.59267 3.62205 Alpha virt. eigenvalues -- 3.63976 3.67837 3.71373 3.73930 3.75833 Alpha virt. eigenvalues -- 3.78461 3.80368 3.80994 3.82838 3.84297 Alpha virt. eigenvalues -- 3.86017 3.87433 3.89978 3.91146 3.93911 Alpha virt. eigenvalues -- 3.96127 3.96891 3.98530 3.99157 4.01797 Alpha virt. eigenvalues -- 4.03412 4.06086 4.09128 4.11908 4.23290 Alpha virt. eigenvalues -- 4.30339 4.83488 4.96261 5.34585 6.44374 Alpha virt. eigenvalues -- 7.19564 7.23252 7.27268 7.30792 7.33324 Alpha virt. eigenvalues -- 7.36181 7.57203 7.68039 9.16816 9.20195 Alpha virt. eigenvalues -- 9.20815 9.22042 9.24641 9.25518 9.28611 Alpha virt. eigenvalues -- 9.31610 9.32336 9.33823 9.37291 9.39583 Alpha virt. eigenvalues -- 9.42733 9.46749 9.47640 9.51008 9.52971 Alpha virt. eigenvalues -- 9.57757 9.60139 9.65326 9.66757 9.67863 Alpha virt. eigenvalues -- 9.68298 9.69858 9.70118 9.70756 9.71907 Alpha virt. eigenvalues -- 9.72703 9.73495 9.74158 9.74549 9.75634 Alpha virt. eigenvalues -- 9.76363 9.77255 9.78741 9.79271 9.80545 Alpha virt. eigenvalues -- 9.80997 9.81538 9.82252 9.83677 9.85702 Alpha virt. eigenvalues -- 9.86445 9.87263 9.88623 9.89565 9.90242 Alpha virt. eigenvalues -- 9.91490 9.92753 9.97481 10.10164 10.12749 Alpha virt. eigenvalues -- 10.13778 10.15061 10.15930 10.16639 10.17646 Alpha virt. eigenvalues -- 10.18584 10.19306 10.20318 10.21050 10.22346 Alpha virt. eigenvalues -- 10.22457 10.22948 10.23552 10.24161 10.24760 Alpha virt. eigenvalues -- 10.25276 10.25464 10.25814 10.26682 10.27571 Alpha virt. eigenvalues -- 10.28180 10.28363 10.29611 10.30646 10.31124 Alpha virt. eigenvalues -- 10.31908 10.32785 10.33229 10.35067 10.35467 Alpha virt. eigenvalues -- 10.37124 10.37756 10.38014 10.40148 10.41305 Alpha virt. eigenvalues -- 10.42096 10.42885 10.43907 10.44909 10.45676 Alpha virt. eigenvalues -- 10.46223 10.48528 10.48969 10.49368 10.50120 Alpha virt. eigenvalues -- 10.50981 10.52110 10.52339 10.54856 10.55549 Alpha virt. eigenvalues -- 10.56079 10.57082 10.60328 10.61004 10.63668 Alpha virt. eigenvalues -- 10.66390 10.70558 10.77128 18.35208 19.33129 Alpha virt. eigenvalues -- 19.42716 19.73153 24.36576 24.44041 24.44291 Alpha virt. eigenvalues -- 24.47224 24.48930 24.50830 24.53079 24.54314 Alpha virt. eigenvalues -- 24.55120 24.58105 24.61155 24.64166 24.64395 Alpha virt. eigenvalues -- 24.68883 24.73909 24.76434 24.80382 24.83335 Alpha virt. eigenvalues -- 24.86650 25.00625 25.99777 26.03177 26.07569 Alpha virt. eigenvalues -- 26.11250 26.13931 26.16474 45.77207 45.85601 Alpha virt. eigenvalues -- 46.86361 46.90199 46.91334 46.92054 46.93504 Alpha virt. eigenvalues -- 46.95496 46.95956 46.96395 46.96878 46.97259 Alpha virt. eigenvalues -- 46.97626 46.98663 46.98887 46.99134 46.99691 Alpha virt. eigenvalues -- 46.99907 47.00203 47.00544 47.00998 47.01319 Alpha virt. eigenvalues -- 47.01847 47.02148 47.02623 47.03495 47.03792 Alpha virt. eigenvalues -- 47.04200 47.04814 47.05325 47.06699 47.06813 Alpha virt. eigenvalues -- 47.07812 47.08102 47.08759 47.09089 47.09903 Alpha virt. eigenvalues -- 47.10712 47.11274 47.11899 47.12676 47.12716 Alpha virt. eigenvalues -- 47.14025 47.14475 47.14663 47.15508 47.15869 Alpha virt. eigenvalues -- 47.16287 47.17164 47.17745 47.18165 47.18297 Alpha virt. eigenvalues -- 47.19533 47.20862 47.21654 47.22007 47.23083 Alpha virt. eigenvalues -- 47.23572 47.24661 47.28410 47.29462 47.34909 Alpha virt. eigenvalues -- 48.82039 55.37587 55.37815 55.39046 55.41988 Alpha virt. eigenvalues -- 55.42721 55.43441 55.44793 55.45096 55.45201 Alpha virt. eigenvalues -- 55.45444 55.46524 55.46972 55.47750 55.48119 Alpha virt. eigenvalues -- 55.48646 55.48993 55.49068 55.50185 55.50875 Alpha virt. eigenvalues -- 55.51490 55.52048 55.52855 55.53295 55.54586 Alpha virt. eigenvalues -- 55.54972 55.55505 55.55916 55.56572 55.59203 Alpha virt. eigenvalues -- 55.60694 62.26726 62.34057 62.35124 62.36550 Alpha virt. eigenvalues -- 62.38345 62.39815 62.41517 62.43013 62.43483 Alpha virt. eigenvalues -- 62.46692 62.49189 62.52113 62.52510 62.56452 Alpha virt. eigenvalues -- 62.60996 62.62967 62.66686 62.69700 62.72597 Alpha virt. eigenvalues -- 62.84168 86.57741 86.60410 86.63780 86.66745 Alpha virt. eigenvalues -- 86.68931 86.70523 93.94504 94.00774 94.20790 Alpha virt. eigenvalues -- 124.66808 148.92897 149.00173 149.00796 149.02259 Alpha virt. eigenvalues -- 149.03581 149.04967 149.06630 149.07937 149.08606 Alpha virt. eigenvalues -- 149.11604 149.13958 149.16413 149.17179 149.20337 Alpha virt. eigenvalues -- 149.24482 149.25895 149.29450 149.32563 149.34931 Alpha virt. eigenvalues -- 149.46159 185.76595 185.83616 233.34255 233.34655 Alpha virt. eigenvalues -- 233.35631 233.38490 233.39209 233.39862 233.41000 Alpha virt. eigenvalues -- 233.41331 233.41474 233.41755 233.42595 233.42924 Alpha virt. eigenvalues -- 233.43641 233.44128 233.44773 233.45037 233.45093 Alpha virt. eigenvalues -- 233.46071 233.46847 233.47411 233.47790 233.48599 Alpha virt. eigenvalues -- 233.48955 233.50078 233.50411 233.50842 233.51277 Alpha virt. eigenvalues -- 233.51895 233.54154 233.55622 297.39953 300.27579 Alpha virt. eigenvalues -- 300.29660 300.32307 300.34610 300.36387 300.37561 Alpha virt. eigenvalues -- 402.16544 402.23468 402.23954 402.25393 402.26194 Alpha virt. eigenvalues -- 402.27485 402.29139 402.30283 402.31329 402.33894 Alpha virt. eigenvalues -- 402.36133 402.38045 402.39308 402.41670 402.45341 Alpha virt. eigenvalues -- 402.46208 402.49608 402.52741 402.54632 402.65842 Alpha virt. eigenvalues -- 628.88944 628.95189 788.79307 788.79823 788.80561 Alpha virt. eigenvalues -- 788.83393 788.84094 788.84701 788.85733 788.86083 Alpha virt. eigenvalues -- 788.86244 788.86510 788.87215 788.87530 788.88139 Alpha virt. eigenvalues -- 788.88623 788.89342 788.89539 788.89639 788.90518 Alpha virt. eigenvalues -- 788.91290 788.91820 788.92154 788.92923 788.93232 Alpha virt. eigenvalues -- 788.94264 788.94584 788.94939 788.95405 788.95950 Alpha virt. eigenvalues -- 788.98024 788.99437 794.101811289.101731289.11649 Alpha virt. eigenvalues -- 1289.135011289.151081289.163611289.172041496.49133 Alpha virt. eigenvalues -- 1496.553451496.560121496.572221496.576181496.58855 Alpha virt. eigenvalues -- 1496.604501496.613471496.625581496.647921496.66736 Alpha virt. eigenvalues -- 1496.682411496.696051496.715081496.745871496.75152 Alpha virt. eigenvalues -- 1496.781571496.810991496.826241496.931902084.98475 Alpha virt. eigenvalues -- 2085.041082504.444552504.450712504.455822504.48430 Alpha virt. eigenvalues -- 2504.490732504.496562504.506082504.509592504.51139 Alpha virt. eigenvalues -- 2504.513842504.519612504.523002504.527722504.53246 Alpha virt. eigenvalues -- 2504.540242504.541912504.543042504.550942504.55859 Alpha virt. eigenvalues -- 2504.563652504.566832504.574092504.576662504.58661 Alpha virt. eigenvalues -- 2504.589622504.592402504.597282504.602112504.62145 Alpha virt. eigenvalues -- 2504.635022893.204787405.019317405.070187970.17984 Alpha virt. eigenvalues -- 7970.232107970.241677970.250987970.252117970.26513 Alpha virt. eigenvalues -- 7970.280047970.284507970.296547970.316997970.33159 Alpha virt. eigenvalues -- 7970.343967970.355737970.371867970.396077970.40178 Alpha virt. eigenvalues -- 7970.425067970.450467970.463317970.556318144.41039 Alpha virt. eigenvalues -- 8144.418558144.420288144.450908144.456528144.46223 Alpha virt. eigenvalues -- 8144.471028144.474118144.476078144.478978144.48297 Alpha virt. eigenvalues -- 8144.487008144.489658144.494008144.503468144.50471 Alpha virt. eigenvalues -- 8144.505788144.512998144.520198144.525248144.52869 Alpha virt. eigenvalues -- 8144.535608144.537348144.547468144.550258144.55223 Alpha virt. eigenvalues -- 8144.557198144.561008144.580238144.59141********** 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): Mulliken charges: 1 1 C -0.681741 2 C -0.853650 3 C 0.646870 4 C 1.006981 5 C -0.160291 6 C 0.022075 7 C -0.498881 8 C -0.977531 9 C -1.006879 10 C -0.238889 11 C -0.903300 12 C -0.969278 13 C 1.673022 14 C 0.889472 15 C -0.109840 16 C -0.931371 17 C -0.313739 18 C -0.487081 19 O -0.093985 20 S -0.286037 21 S 0.195093 22 C -0.695372 23 C -0.549508 24 H 0.179981 25 H 0.162971 26 H 0.173301 27 H 0.186275 28 H 0.137391 29 H 0.129443 30 H 0.169003 31 H 0.161032 32 H 0.166501 33 H 0.163651 34 H 0.170606 35 H 0.154272 36 H 0.185607 37 H 0.188697 38 H 0.185867 39 H 0.166659 40 H 0.192704 41 H 0.177855 42 H 0.180583 43 H 0.190452 44 H 0.162729 45 H 0.165426 46 H 0.179155 47 H 0.148979 48 H 0.181474 49 H 0.185498 50 H 0.217956 51 H 0.224829 52 H 0.211927 53 H 0.223040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.338789 2 C -0.494074 3 C 0.784261 4 C 1.006981 5 C -0.030848 6 C 0.022075 7 C -0.002345 8 C -0.489001 9 C -0.632575 10 C -0.053022 11 C -0.543938 12 C -0.969278 13 C 1.673022 14 C 0.889472 15 C 0.248597 16 C -0.578191 17 C 0.030842 18 C 0.028870 19 O -0.093985 20 S -0.286037 21 S 0.195093 22 C -0.252587 23 C -0.114542 Electronic spatial extent (au): = 7738.8395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8839 Y= 0.5362 Z= 1.5473 Tot= 1.8609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.9756 YY= -147.9125 ZZ= -166.8938 XY= -7.6239 XZ= -3.7035 YZ= 4.4678 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9517 YY= 6.0148 ZZ= -12.9665 XY= -7.6239 XZ= -3.7035 YZ= 4.4678 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9103 YYY= -0.4948 ZZZ= 4.9154 XYY= 28.0591 XXY= -25.3656 XXZ= -33.4625 XZZ= -7.4339 YZZ= -1.0521 YYZ= -8.5393 XYZ= 5.2106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6848.0518 YYYY= -2260.9860 ZZZZ= -1551.1813 XXXY= -180.2966 XXXZ= -85.2119 YYYX= -78.9348 YYYZ= 4.7466 ZZZX= -17.4665 ZZZY= 18.6926 XXYY= -1438.8200 XXZZ= -1454.8529 YYZZ= -632.0398 XXYZ= 14.7421 YYXZ= 6.9931 ZZXY= -9.2052 N-N= 2.562581797476D+03 E-N=-9.005121111752D+03 KE= 1.645650924869D+03 1\1\GINC-CX1-15-35-1\SP\RB3LYP\Gen\C20H30O1S2\SCAN-USER-1\12-Oct-2013\ 0\\# b3lyp/6-311+G(d,p) scrf=(CPCM,solvent=chloroform) NMR(spinspin,mi xed)\\[No Title]\\0,1\C,0,1.3807,2.3178,-1.6614\C,0,1.2152,2.1544,-0.1 377\C,0,2.0454,0.9908,-2.0841\C,0,1.9811,0.8759,0.1435\C,0,1.6313,-0.0 998,0.9944\C,0,3.0419,0.7185,-0.921\C,0,4.1533,1.7802,-0.7597\C,0,3.77 28,-0.6315,-1.0353\C,0,0.3314,-0.1467,1.7418\C,0,-0.7982,-0.977,1.0564 \C,0,0.9693,-0.1177,-2.3059\C,0,-0.2803,-0.1983,-1.4033\C,0,-0.6402,-1 .3753,-0.4629\C,0,-2.2066,-0.518,1.5647\C,0,-3.3434,-1.3498,0.9379\C,0 ,-3.2715,-1.3517,-0.5906\C,0,-1.9542,-1.9946,-1.0308\C,0,0.3661,-2.548 8,-0.6241\O,0,-1.0947,0.691,-1.5109\S,0,-2.545,1.2555,1.2351\S,0,-2.31 91,-0.7944,3.3851\C,0,-3.4774,1.57,2.7615\C,0,-2.6607,0.9198,3.8831\H, 0,0.4371,2.5368,-2.2041\H,0,2.0458,3.1799,-1.8983\H,0,1.6811,3.0017,0. 4151\H,0,0.1462,2.1187,0.1535\H,0,2.6264,1.122,-3.0299\H,0,2.2561,-1.0 017,1.0707\H,0,4.7669,1.5679,0.1453\H,0,4.8344,1.7778,-1.6408\H,0,3.79 61,2.8234,-0.639\H,0,4.4485,-0.6324,-1.9206\H,0,4.4008,-0.8305,-0.1376 \H,0,3.1115,-1.5086,-1.1619\H,0,0.0098,0.898,1.9306\H,0,0.5505,-0.5416 ,2.7624\H,0,-0.6999,-1.9925,1.5275\H,0,1.4455,-1.1075,-2.4428\H,0,0.54 1,0.0817,-3.3203\H,0,-4.3457,-0.9804,1.2615\H,0,-3.2764,-2.409,1.2857\ H,0,-3.3895,-0.3275,-1.006\H,0,-4.1283,-1.9398,-1.001\H,0,-1.9127,-2.0 241,-2.1462\H,0,-2.0321,-3.0624,-0.7115\H,0,1.3964,-2.3019,-0.3179\H,0 ,0.0935,-3.4306,-0.0015\H,0,0.4121,-2.9243,-1.6712\H,0,-3.6025,2.6625, 2.9415\H,0,-4.4965,1.1209,2.7063\H,0,-3.2138,0.9547,4.8498\H,0,-1.7027 ,1.4726,4.0316\\Version=ES64L-G09RevD.01\State=1-A\HF=-1652.0776416\RM SD=1.637e-09\Dipole=0.5157082,-0.5181739,0.0396846\Quadrupole=0.613421 5,-0.1481442,-0.4652773,-1.1420083,-7.0584495,8.3145846\PG=C01 [X(C20H 30O1S2)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 6 days 10 hours 49 minutes 14.2 seconds. File lengths (MBytes): RWF= 3418 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 12 11:55:17 2013. 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=1/1; 2/12=2,40=1/2; 3/5=7,6=22,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,72=7,74=-5,82=7,116=1/1,2,8,3; 4/5=101/1; 5/5=2,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16,47=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; Structure from the checkpoint file: "chk.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Z-Matrix found in file. C,0,1.3807,2.3178,-1.6614 C,0,1.2152,2.1544,-0.1377 C,0,2.0454,0.9908,-2.0841 C,0,1.9811,0.8759,0.1435 C,0,1.6313,-0.0998,0.9944 C,0,3.0419,0.7185,-0.921 C,0,4.1533,1.7802,-0.7597 C,0,3.7728,-0.6315,-1.0353 C,0,0.3314,-0.1467,1.7418 C,0,-0.7982,-0.977,1.0564 C,0,0.9693,-0.1177,-2.3059 C,0,-0.2803,-0.1983,-1.4033 C,0,-0.6402,-1.3753,-0.4629 C,0,-2.2066,-0.518,1.5647 C,0,-3.3434,-1.3498,0.9379 C,0,-3.2715,-1.3517,-0.5906 C,0,-1.9542,-1.9946,-1.0308 C,0,0.3661,-2.5488,-0.6241 O,0,-1.0947,0.691,-1.5109 S,0,-2.545,1.2555,1.2351 S,0,-2.3191,-0.7944,3.3851 C,0,-3.4774,1.57,2.7615 C,0,-2.6607,0.9198,3.8831 H,0,0.4371,2.5368,-2.2041 H,0,2.0458,3.1799,-1.8983 H,0,1.6811,3.0017,0.4151 H,0,0.1462,2.1187,0.1535 H,0,2.6264,1.122,-3.0299 H,0,2.2561,-1.0017,1.0707 H,0,4.7669,1.5679,0.1453 H,0,4.8344,1.7778,-1.6408 H,0,3.7961,2.8234,-0.639 H,0,4.4485,-0.6324,-1.9206 H,0,4.4008,-0.8305,-0.1376 H,0,3.1115,-1.5086,-1.1619 H,0,0.0098,0.898,1.9306 H,0,0.5505,-0.5416,2.7624 H,0,-0.6999,-1.9925,1.5275 H,0,1.4455,-1.1075,-2.4428 H,0,0.541,0.0817,-3.3203 H,0,-4.3457,-0.9804,1.2615 H,0,-3.2764,-2.409,1.2857 H,0,-3.3895,-0.3275,-1.006 H,0,-4.1283,-1.9398,-1.001 H,0,-1.9127,-2.0241,-2.1462 H,0,-2.0321,-3.0624,-0.7115 H,0,1.3964,-2.3019,-0.3179 H,0,0.0935,-3.4306,-0.0015 H,0,0.4121,-2.9243,-1.6712 H,0,-3.6025,2.6625,2.9415 H,0,-4.4965,1.1209,2.7063 H,0,-3.2138,0.9547,4.8498 H,0,-1.7027,1.4726,4.0316 Recover connectivity data from disk. Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 -2.787934 -0.886118 -1.869723 2 6 0 -1.831322 -1.672953 -0.952370 3 6 0 -3.399563 0.163098 -0.917627 4 6 0 -2.166631 -1.126899 0.422269 5 6 0 -1.302429 -0.849287 1.409420 6 6 0 -3.597003 -0.640321 0.399755 7 6 0 -4.585273 -1.823741 0.293568 8 6 0 -4.100342 0.214709 1.576765 9 6 0 0.189904 -0.922448 1.274751 10 6 0 0.890073 0.424466 0.913150 11 6 0 -2.466685 1.408726 -0.798844 12 6 0 -0.931346 1.249300 -0.797639 13 6 0 0.013863 1.620781 0.371887 14 6 0 2.284275 0.161281 0.250147 15 6 0 3.021327 1.474671 -0.079770 16 6 0 2.162233 2.411095 -0.932151 17 6 0 0.903912 2.791216 -0.148242 18 6 0 -0.768693 2.300060 1.530297 19 8 0 -0.414701 0.892400 -1.832714 20 16 0 2.170664 -0.834224 -1.287551 21 16 0 3.365693 -0.743061 1.439941 22 6 0 3.714092 -1.759600 -1.043240 23 6 0 3.694825 -2.211419 0.420738 24 1 0 -2.304082 -0.446002 -2.766969 25 1 0 -3.582559 -1.551578 -2.278906 26 1 0 -2.043473 -2.765872 -0.985351 27 1 0 -0.773453 -1.533145 -1.252703 28 1 0 -4.400331 0.497486 -1.286357 29 1 0 -1.673992 -0.411192 2.347309 30 1 0 -4.602477 -2.403823 1.244257 31 1 0 -5.619539 -1.459905 0.098233 32 1 0 -4.354403 -2.562101 -0.501385 33 1 0 -5.132443 0.581568 1.375495 34 1 0 -4.135200 -0.374506 2.520937 35 1 0 -3.496953 1.117166 1.786867 36 1 0 0.426159 -1.714295 0.534729 37 1 0 0.588995 -1.332304 2.233041 38 1 0 1.183158 0.844482 1.913413 39 1 0 -2.813158 2.085301 0.005777 40 1 0 -2.661202 2.015324 -1.718849 41 1 0 3.988132 1.279983 -0.602421 42 1 0 3.281950 2.012285 0.863842 43 1 0 1.913749 1.955376 -1.915026 44 1 0 2.745190 3.333897 -1.170884 45 1 0 0.289839 3.498119 -0.756446 46 1 0 1.272888 3.392991 0.717749 47 1 0 -1.508754 1.643515 2.017631 48 1 0 -0.100868 2.630383 2.357587 49 1 0 -1.306653 3.215699 1.196022 50 1 0 3.773995 -2.635201 -1.729783 51 1 0 4.601712 -1.115316 -1.244067 52 1 0 4.661768 -2.687867 0.702985 53 1 0 2.894212 -2.972814 0.577904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4208346 0.1737303 0.1591547 Basis read from chk: "chk.chk" (5D, 7F) There are 725 symmetry adapted cartesian basis functions of A symmetry. There are 702 symmetry adapted basis functions of A symmetry. 702 basis functions, 1096 primitive gaussians, 725 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2562.5817974761 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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. NBasis= 702 RedAO= T EigKep= 1.36D-06 NBF= 702 NBsUse= 700 1.00D-06 EigRej= 9.47D-07 NBFU= 700 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2280 1533. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1837 1354. Error on total polarization charges = 0.01853 SCF Done: E(RB3LYP) = -1652.01701167 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 700 NBasis= 702 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 700 NOA= 95 NOB= 95 NVA= 605 NVB= 605 **** Warning!!: The largest alpha MO coefficient is 0.11389673D+03 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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. 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. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 162. 162 vectors produced by pass 0 Test12= 5.75D-14 1.00D-09 XBig12= 3.51D+02 4.73D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 5.75D-14 1.00D-09 XBig12= 3.35D+00 5.22D-01. 162 vectors produced by pass 2 Test12= 5.75D-14 1.00D-09 XBig12= 6.04D-03 1.66D-02. 162 vectors produced by pass 3 Test12= 5.75D-14 1.00D-09 XBig12= 8.13D-06 5.91D-04. 162 vectors produced by pass 4 Test12= 5.75D-14 1.00D-09 XBig12= 8.35D-09 1.20D-05. 72 vectors produced by pass 5 Test12= 5.75D-14 1.00D-09 XBig12= 4.90D-12 1.98D-07. 10 vectors produced by pass 6 Test12= 5.75D-14 1.00D-09 XBig12= 3.34D-15 6.75D-09. 10 vectors produced by pass 7 Test12= 5.75D-14 1.00D-09 XBig12= 2.80D-13 4.31D-08. 10 vectors produced by pass 8 Test12= 5.75D-14 1.00D-09 XBig12= 8.84D-15 6.03D-09. 10 vectors produced by pass 9 Test12= 5.75D-14 1.00D-09 XBig12= 3.04D-14 1.12D-08. 10 vectors produced by pass 10 Test12= 5.75D-14 1.00D-09 XBig12= 1.44D-14 6.94D-09. 10 vectors produced by pass 11 Test12= 5.75D-14 1.00D-09 XBig12= 5.49D-14 2.17D-08. 10 vectors produced by pass 12 Test12= 5.75D-14 1.00D-09 XBig12= 2.14D-14 9.62D-09. 10 vectors produced by pass 13 Test12= 5.75D-14 1.00D-09 XBig12= 3.65D-14 1.20D-08. 10 vectors produced by pass 14 Test12= 5.75D-14 1.00D-09 XBig12= 4.50D-14 1.39D-08. 10 vectors produced by pass 15 Test12= 5.75D-14 1.00D-09 XBig12= 3.00D-14 9.53D-09. 10 vectors produced by pass 16 Test12= 5.75D-14 1.00D-09 XBig12= 2.34D-14 9.24D-09. 10 vectors produced by pass 17 Test12= 5.75D-14 1.00D-09 XBig12= 3.90D-14 1.35D-08. 10 vectors produced by pass 18 Test12= 5.75D-14 1.00D-09 XBig12= 5.86D-14 1.46D-08. 10 vectors produced by pass 19 Test12= 5.75D-14 1.00D-09 XBig12= 5.66D-14 1.35D-08. 10 vectors produced by pass 20 Test12= 5.75D-14 1.00D-09 XBig12= 6.07D-14 1.30D-08. 10 vectors produced by pass 21 Test12= 5.75D-14 1.00D-09 XBig12= 7.56D-14 1.66D-08. 10 vectors produced by pass 22 Test12= 5.75D-14 1.00D-09 XBig12= 3.10D-14 1.17D-08. 10 vectors produced by pass 23 Test12= 5.75D-14 1.00D-09 XBig12= 9.72D-14 1.43D-08. 10 vectors produced by pass 24 Test12= 5.75D-14 1.00D-09 XBig12= 2.71D-14 8.29D-09. 10 vectors produced by pass 25 Test12= 5.75D-14 1.00D-09 XBig12= 1.65D-13 2.08D-08. 10 vectors produced by pass 26 Test12= 5.75D-14 1.00D-09 XBig12= 6.53D-14 1.37D-08. 10 vectors produced by pass 27 Test12= 5.75D-14 1.00D-09 XBig12= 6.00D-14 1.34D-08. 10 vectors produced by pass 28 Test12= 5.75D-14 1.00D-09 XBig12= 9.38D-14 1.62D-08. 10 vectors produced by pass 29 Test12= 5.75D-14 1.00D-09 XBig12= 5.37D-14 1.14D-08. 10 vectors produced by pass 30 Test12= 5.75D-14 1.00D-09 XBig12= 4.58D-14 1.16D-08. 10 vectors produced by pass 31 Test12= 5.75D-14 1.00D-09 XBig12= 5.52D-14 1.11D-08. 10 vectors produced by pass 32 Test12= 5.75D-14 1.00D-09 XBig12= 3.34D-14 9.76D-09. 10 vectors produced by pass 33 Test12= 5.75D-14 1.00D-09 XBig12= 8.58D-14 1.69D-08. 10 vectors produced by pass 34 Test12= 5.75D-14 1.00D-09 XBig12= 9.23D-14 1.65D-08. 10 vectors produced by pass 35 Test12= 5.75D-14 1.00D-09 XBig12= 1.12D-13 1.82D-08. 10 vectors produced by pass 36 Test12= 5.75D-14 1.00D-09 XBig12= 4.08D-14 1.13D-08. 10 vectors produced by pass 37 Test12= 5.75D-14 1.00D-09 XBig12= 7.99D-14 1.52D-08. 10 vectors produced by pass 38 Test12= 5.75D-14 1.00D-09 XBig12= 3.51D-14 9.95D-09. 10 vectors produced by pass 39 Test12= 5.75D-14 1.00D-09 XBig12= 7.63D-14 1.29D-08. 10 vectors produced by pass 40 Test12= 5.75D-14 1.00D-09 XBig12= 6.77D-14 1.26D-08. 10 vectors produced by pass 41 Test12= 5.75D-14 1.00D-09 XBig12= 8.24D-14 1.38D-08. 10 vectors produced by pass 42 Test12= 5.75D-14 1.00D-09 XBig12= 4.06D-14 9.76D-09. 10 vectors produced by pass 43 Test12= 5.75D-14 1.00D-09 XBig12= 5.87D-14 1.16D-08. 10 vectors produced by pass 44 Test12= 5.75D-14 1.00D-09 XBig12= 1.70D-13 1.84D-08. 10 vectors produced by pass 45 Test12= 5.75D-14 1.00D-09 XBig12= 6.82D-14 1.18D-08. 10 vectors produced by pass 46 Test12= 5.75D-14 1.00D-09 XBig12= 8.80D-14 1.49D-08. 10 vectors produced by pass 47 Test12= 5.75D-14 1.00D-09 XBig12= 7.29D-14 1.23D-08. 10 vectors produced by pass 48 Test12= 5.75D-14 1.00D-09 XBig12= 1.23D-13 1.73D-08. 10 vectors produced by pass 49 Test12= 5.75D-14 1.00D-09 XBig12= 3.12D-14 8.81D-09. 10 vectors produced by pass 50 Test12= 5.75D-14 1.00D-09 XBig12= 1.38D-13 1.65D-08. 10 vectors produced by pass 51 Test12= 5.75D-14 1.00D-09 XBig12= 8.95D-14 1.29D-08. 10 vectors produced by pass 52 Test12= 5.75D-14 1.00D-09 XBig12= 1.02D-13 1.50D-08. 10 vectors produced by pass 53 Test12= 5.75D-14 1.00D-09 XBig12= 7.37D-14 1.23D-08. 10 vectors produced by pass 54 Test12= 5.75D-14 1.00D-09 XBig12= 8.86D-14 1.33D-08. 10 vectors produced by pass 55 Test12= 5.75D-14 1.00D-09 XBig12= 8.71D-14 1.63D-08. 10 vectors produced by pass 56 Test12= 5.75D-14 1.00D-09 XBig12= 1.06D-13 1.46D-08. 10 vectors produced by pass 57 Test12= 5.75D-14 1.00D-09 XBig12= 5.26D-14 1.01D-08. 10 vectors produced by pass 58 Test12= 5.75D-14 1.00D-09 XBig12= 1.73D-13 2.03D-08. 10 vectors produced by pass 59 Test12= 5.75D-14 1.00D-09 XBig12= 6.78D-14 1.30D-08. 10 vectors produced by pass 60 Test12= 5.75D-14 1.00D-09 XBig12= 1.00D-13 1.58D-08. 10 vectors produced by pass 61 Test12= 5.75D-14 1.00D-09 XBig12= 8.84D-14 1.31D-08. 10 vectors produced by pass 62 Test12= 5.75D-14 1.00D-09 XBig12= 3.01D-14 7.17D-09. 10 vectors produced by pass 63 Test12= 5.75D-14 1.00D-09 XBig12= 1.21D-13 1.54D-08. 10 vectors produced by pass 64 Test12= 5.75D-14 1.00D-09 XBig12= 6.97D-14 1.25D-08. 10 vectors produced by pass 65 Test12= 5.75D-14 1.00D-09 XBig12= 1.26D-13 1.73D-08. 10 vectors produced by pass 66 Test12= 5.75D-14 1.00D-09 XBig12= 3.75D-14 9.50D-09. 10 vectors produced by pass 67 Test12= 5.75D-14 1.00D-09 XBig12= 8.54D-14 1.24D-08. 10 vectors produced by pass 68 Test12= 5.75D-14 1.00D-09 XBig12= 1.98D-13 2.09D-08. 10 vectors produced by pass 69 Test12= 5.75D-14 1.00D-09 XBig12= 5.96D-14 1.39D-08. 10 vectors produced by pass 70 Test12= 5.75D-14 1.00D-09 XBig12= 1.48D-13 1.86D-08. 10 vectors produced by pass 71 Test12= 5.75D-14 1.00D-09 XBig12= 8.16D-14 1.42D-08. 10 vectors produced by pass 72 Test12= 5.75D-14 1.00D-09 XBig12= 1.56D-13 2.04D-08. 10 vectors produced by pass 73 Test12= 5.75D-14 1.00D-09 XBig12= 5.18D-14 1.08D-08. 10 vectors produced by pass 74 Test12= 5.75D-14 1.00D-09 XBig12= 1.93D-13 2.06D-08. 10 vectors produced by pass 75 Test12= 5.75D-14 1.00D-09 XBig12= 5.88D-14 1.11D-08. 10 vectors produced by pass 76 Test12= 5.75D-14 1.00D-09 XBig12= 6.06D-14 1.15D-08. 10 vectors produced by pass 77 Test12= 5.75D-14 1.00D-09 XBig12= 8.67D-14 1.40D-08. 10 vectors produced by pass 78 Test12= 5.75D-14 1.00D-09 XBig12= 3.83D-14 7.82D-09. 10 vectors produced by pass 79 Test12= 5.75D-14 1.00D-09 XBig12= 1.06D-13 1.53D-08. 10 vectors produced by pass 80 Test12= 5.75D-14 1.00D-09 XBig12= 1.60D-13 1.62D-08. 10 vectors produced by pass 81 Test12= 5.75D-14 1.00D-09 XBig12= 5.22D-14 1.07D-08. 10 vectors produced by pass 82 Test12= 5.75D-14 1.00D-09 XBig12= 1.01D-13 1.44D-08. 10 vectors produced by pass 83 Test12= 5.75D-14 1.00D-09 XBig12= 6.33D-14 9.85D-09. 10 vectors produced by pass 84 Test12= 5.75D-14 1.00D-09 XBig12= 1.28D-13 1.58D-08. 10 vectors produced by pass 85 Test12= 5.75D-14 1.00D-09 XBig12= 5.15D-14 9.25D-09. 10 vectors produced by pass 86 Test12= 5.75D-14 1.00D-09 XBig12= 8.02D-14 1.16D-08. 10 vectors produced by pass 87 Test12= 5.75D-14 1.00D-09 XBig12= 1.04D-13 1.51D-08. 10 vectors produced by pass 88 Test12= 5.75D-14 1.00D-09 XBig12= 5.44D-14 1.13D-08. 10 vectors produced by pass 89 Test12= 5.75D-14 1.00D-09 XBig12= 9.80D-14 1.22D-08. 10 vectors produced by pass 90 Test12= 5.75D-14 1.00D-09 XBig12= 1.21D-13 1.39D-08. 10 vectors produced by pass 91 Test12= 5.75D-14 1.00D-09 XBig12= 5.16D-14 1.24D-08. 10 vectors produced by pass 92 Test12= 5.75D-14 1.00D-09 XBig12= 6.06D-14 1.06D-08. 10 vectors produced by pass 93 Test12= 5.75D-14 1.00D-09 XBig12= 1.18D-13 1.50D-08. 10 vectors produced by pass 94 Test12= 5.75D-14 1.00D-09 XBig12= 7.94D-14 1.19D-08. 10 vectors produced by pass 95 Test12= 5.75D-14 1.00D-09 XBig12= 8.13D-14 1.21D-08. 10 vectors produced by pass 96 Test12= 5.75D-14 1.00D-09 XBig12= 5.68D-14 1.01D-08. 10 vectors produced by pass 97 Test12= 5.75D-14 1.00D-09 XBig12= 5.81D-14 9.66D-09. 10 vectors produced by pass 98 Test12= 5.75D-14 1.00D-09 XBig12= 1.05D-13 1.38D-08. 10 vectors produced by pass 99 Test12= 5.75D-14 1.00D-09 XBig12= 6.80D-14 9.94D-09. 10 vectors produced by pass100 Test12= 5.75D-14 1.00D-09 XBig12= 1.33D-13 1.78D-08. 9 vectors produced by pass101 Test12= 5.75D-14 1.00D-09 XBig12= 7.44D-14 1.28D-08. 9 vectors produced by pass102 Test12= 5.75D-14 1.00D-09 XBig12= 1.28D-13 1.57D-08. 9 vectors produced by pass103 Test12= 5.75D-14 1.00D-09 XBig12= 4.35D-14 8.71D-09. 9 vectors produced by pass104 Test12= 5.75D-14 1.00D-09 XBig12= 6.23D-14 9.08D-09. 9 vectors produced by pass105 Test12= 5.75D-14 1.00D-09 XBig12= 9.11D-14 1.15D-08. 7 vectors produced by pass106 Test12= 5.75D-14 1.00D-09 XBig12= 3.56D-14 8.83D-09. 7 vectors produced by pass107 Test12= 5.75D-14 1.00D-09 XBig12= 5.70D-14 9.38D-09. 7 vectors produced by pass108 Test12= 5.75D-14 1.00D-09 XBig12= 1.46D-13 1.83D-08. 7 vectors produced by pass109 Test12= 5.75D-14 1.00D-09 XBig12= 6.15D-14 1.15D-08. 7 vectors produced by pass110 Test12= 5.75D-14 1.00D-09 XBig12= 7.25D-14 1.08D-08. 7 vectors produced by pass111 Test12= 5.75D-14 1.00D-09 XBig12= 3.89D-14 7.58D-09. 7 vectors produced by pass112 Test12= 5.75D-14 1.00D-09 XBig12= 7.16D-14 1.26D-08. 7 vectors produced by pass113 Test12= 5.75D-14 1.00D-09 XBig12= 1.92D-13 1.85D-08. 7 vectors produced by pass114 Test12= 5.75D-14 1.00D-09 XBig12= 3.18D-14 7.35D-09. 7 vectors produced by pass115 Test12= 5.75D-14 1.00D-09 XBig12= 8.39D-14 1.39D-08. 7 vectors produced by pass116 Test12= 5.75D-14 1.00D-09 XBig12= 7.33D-14 1.01D-08. 7 vectors produced by pass117 Test12= 5.75D-14 1.00D-09 XBig12= 6.06D-14 9.92D-09. 7 vectors produced by pass118 Test12= 5.75D-14 1.00D-09 XBig12= 5.40D-14 9.52D-09. 7 vectors produced by pass119 Test12= 5.75D-14 1.00D-09 XBig12= 7.05D-14 1.19D-08. 7 vectors produced by pass120 Test12= 5.75D-14 1.00D-09 XBig12= 8.56D-14 1.50D-08. 7 vectors produced by pass121 Test12= 5.75D-14 1.00D-09 XBig12= 8.54D-14 1.08D-08. 7 vectors produced by pass122 Test12= 5.75D-14 1.00D-09 XBig12= 8.00D-14 1.30D-08. 7 vectors produced by pass123 Test12= 5.75D-14 1.00D-09 XBig12= 5.31D-14 1.01D-08. 7 vectors produced by pass124 Test12= 5.75D-14 1.00D-09 XBig12= 1.14D-13 1.15D-08. 7 vectors produced by pass125 Test12= 5.75D-14 1.00D-09 XBig12= 8.39D-14 1.17D-08. 7 vectors produced by pass126 Test12= 5.75D-14 1.00D-09 XBig12= 6.89D-14 1.05D-08. 7 vectors produced by pass127 Test12= 5.75D-14 1.00D-09 XBig12= 6.29D-14 1.05D-08. 7 vectors produced by pass128 Test12= 5.75D-14 1.00D-09 XBig12= 4.78D-14 7.98D-09. 7 vectors produced by pass129 Test12= 5.75D-14 1.00D-09 XBig12= 4.42D-14 7.52D-09. 7 vectors produced by pass130 Test12= 5.75D-14 1.00D-09 XBig12= 1.20D-13 1.39D-08. 6 vectors produced by pass131 Test12= 5.75D-14 1.00D-09 XBig12= 2.50D-14 6.99D-09. 6 vectors produced by pass132 Test12= 5.75D-14 1.00D-09 XBig12= 1.52D-13 1.69D-08. 6 vectors produced by pass133 Test12= 5.75D-14 1.00D-09 XBig12= 3.89D-14 8.84D-09. 6 vectors produced by pass134 Test12= 5.75D-14 1.00D-09 XBig12= 7.45D-14 1.09D-08. 6 vectors produced by pass135 Test12= 5.75D-14 1.00D-09 XBig12= 5.25D-14 9.07D-09. 6 vectors produced by pass136 Test12= 5.75D-14 1.00D-09 XBig12= 5.42D-14 8.91D-09. 6 vectors produced by pass137 Test12= 5.75D-14 1.00D-09 XBig12= 3.08D-14 6.25D-09. 6 vectors produced by pass138 Test12= 5.75D-14 1.00D-09 XBig12= 1.26D-13 1.38D-08. 6 vectors produced by pass139 Test12= 5.75D-14 1.00D-09 XBig12= 8.15D-14 1.04D-08. 6 vectors produced by pass140 Test12= 5.75D-14 1.00D-09 XBig12= 4.37D-14 8.70D-09. 6 vectors produced by pass141 Test12= 5.75D-14 1.00D-09 XBig12= 4.59D-14 8.39D-09. 6 vectors produced by pass142 Test12= 5.75D-14 1.00D-09 XBig12= 5.39D-14 8.87D-09. 6 vectors produced by pass143 Test12= 5.75D-14 1.00D-09 XBig12= 3.36D-14 8.87D-09. 6 vectors produced by pass144 Test12= 5.75D-14 1.00D-09 XBig12= 1.14D-13 1.35D-08. 5 vectors produced by pass145 Test12= 5.75D-14 1.00D-09 XBig12= 3.25D-14 7.24D-09. 5 vectors produced by pass146 Test12= 5.75D-14 1.00D-09 XBig12= 6.28D-14 9.57D-09. 5 vectors produced by pass147 Test12= 5.75D-14 1.00D-09 XBig12= 2.83D-14 6.73D-09. 5 vectors produced by pass148 Test12= 5.75D-14 1.00D-09 XBig12= 6.09D-14 9.72D-09. 5 vectors produced by pass149 Test12= 5.75D-14 1.00D-09 XBig12= 2.32D-14 5.64D-09. 5 vectors produced by pass150 Test12= 5.75D-14 1.00D-09 XBig12= 4.64D-14 8.93D-09. 5 vectors produced by pass151 Test12= 5.75D-14 1.00D-09 XBig12= 2.36D-14 5.90D-09. 5 vectors produced by pass152 Test12= 5.75D-14 1.00D-09 XBig12= 4.49D-14 8.30D-09. 5 vectors produced by pass153 Test12= 5.75D-14 1.00D-09 XBig12= 4.19D-14 8.69D-09. 5 vectors produced by pass154 Test12= 5.75D-14 1.00D-09 XBig12= 2.35D-14 6.77D-09. 5 vectors produced by pass155 Test12= 5.75D-14 1.00D-09 XBig12= 9.29D-14 1.46D-08. 5 vectors produced by pass156 Test12= 5.75D-14 1.00D-09 XBig12= 3.48D-14 7.36D-09. 5 vectors produced by pass157 Test12= 5.75D-14 1.00D-09 XBig12= 3.89D-14 8.82D-09. 5 vectors produced by pass158 Test12= 5.75D-14 1.00D-09 XBig12= 3.06D-14 6.95D-09. 5 vectors produced by pass159 Test12= 5.75D-14 1.00D-09 XBig12= 3.73D-14 8.03D-09. 5 vectors produced by pass160 Test12= 5.75D-14 1.00D-09 XBig12= 6.78D-14 9.53D-09. 5 vectors produced by pass161 Test12= 5.75D-14 1.00D-09 XBig12= 2.70D-14 6.72D-09. 5 vectors produced by pass162 Test12= 5.75D-14 1.00D-09 XBig12= 2.88D-14 6.55D-09. 5 vectors produced by pass163 Test12= 5.75D-14 1.00D-09 XBig12= 3.85D-14 8.63D-09. 5 vectors produced by pass164 Test12= 5.75D-14 1.00D-09 XBig12= 5.58D-14 8.38D-09. 5 vectors produced by pass165 Test12= 5.75D-14 1.00D-09 XBig12= 6.07D-14 9.04D-09. 5 vectors produced by pass166 Test12= 5.75D-14 1.00D-09 XBig12= 4.59D-14 9.41D-09. 5 vectors produced by pass167 Test12= 5.75D-14 1.00D-09 XBig12= 5.44D-14 8.95D-09. 5 vectors produced by pass168 Test12= 5.75D-14 1.00D-09 XBig12= 4.17D-14 7.92D-09. 5 vectors produced by pass169 Test12= 5.75D-14 1.00D-09 XBig12= 3.83D-14 7.95D-09. 5 vectors produced by pass170 Test12= 5.75D-14 1.00D-09 XBig12= 5.19D-14 8.47D-09. 5 vectors produced by pass171 Test12= 5.75D-14 1.00D-09 XBig12= 3.06D-14 8.22D-09. 5 vectors produced by pass172 Test12= 5.75D-14 1.00D-09 XBig12= 8.82D-14 1.17D-08. 5 vectors produced by pass173 Test12= 5.75D-14 1.00D-09 XBig12= 2.78D-14 6.59D-09. 5 vectors produced by pass174 Test12= 5.75D-14 1.00D-09 XBig12= 5.77D-14 8.14D-09. 5 vectors produced by pass175 Test12= 5.75D-14 1.00D-09 XBig12= 4.17D-14 9.29D-09. 5 vectors produced by pass176 Test12= 5.75D-14 1.00D-09 XBig12= 4.02D-14 8.78D-09. 5 vectors produced by pass177 Test12= 5.75D-14 1.00D-09 XBig12= 6.64D-14 1.07D-08. 5 vectors produced by pass178 Test12= 5.75D-14 1.00D-09 XBig12= 5.79D-14 1.01D-08. 5 vectors produced by pass179 Test12= 5.75D-14 1.00D-09 XBig12= 4.12D-14 7.79D-09. 5 vectors produced by pass180 Test12= 5.75D-14 1.00D-09 XBig12= 2.54D-14 5.69D-09. 5 vectors produced by pass181 Test12= 5.75D-14 1.00D-09 XBig12= 8.30D-14 1.04D-08. 5 vectors produced by pass182 Test12= 5.75D-14 1.00D-09 XBig12= 7.15D-14 9.98D-09. 5 vectors produced by pass183 Test12= 5.75D-14 1.00D-09 XBig12= 4.51D-14 8.46D-09. 5 vectors produced by pass184 Test12= 5.75D-14 1.00D-09 XBig12= 4.13D-14 7.95D-09. 5 vectors produced by pass185 Test12= 5.75D-14 1.00D-09 XBig12= 6.31D-14 1.04D-08. 5 vectors produced by pass186 Test12= 5.75D-14 1.00D-09 XBig12= 2.87D-14 6.25D-09. 5 vectors produced by pass187 Test12= 5.75D-14 1.00D-09 XBig12= 3.14D-14 6.77D-09. 5 vectors produced by pass188 Test12= 5.75D-14 1.00D-09 XBig12= 4.84D-14 7.50D-09. 5 vectors produced by pass189 Test12= 5.75D-14 1.00D-09 XBig12= 3.95D-14 7.36D-09. 5 vectors produced by pass190 Test12= 5.75D-14 1.00D-09 XBig12= 4.87D-14 8.87D-09. 5 vectors produced by pass191 Test12= 5.75D-14 1.00D-09 XBig12= 2.46D-14 6.31D-09. 5 vectors produced by pass192 Test12= 5.75D-14 1.00D-09 XBig12= 1.89D-14 4.99D-09. 5 vectors produced by pass193 Test12= 5.75D-14 1.00D-09 XBig12= 6.67D-14 9.72D-09. 5 vectors produced by pass194 Test12= 5.75D-14 1.00D-09 XBig12= 3.63D-14 6.93D-09. 5 vectors produced by pass195 Test12= 5.75D-14 1.00D-09 XBig12= 4.92D-14 9.38D-09. 5 vectors produced by pass196 Test12= 5.75D-14 1.00D-09 XBig12= 2.34D-14 6.68D-09. 5 vectors produced by pass197 Test12= 5.75D-14 1.00D-09 XBig12= 4.16D-14 7.42D-09. 5 vectors produced by pass198 Test12= 5.75D-14 1.00D-09 XBig12= 5.09D-14 8.97D-09. 5 vectors produced by pass199 Test12= 5.75D-14 1.00D-09 XBig12= 4.18D-14 8.07D-09. 5 vectors produced by pass200 Test12= 5.75D-14 1.00D-09 XBig12= 3.30D-14 6.89D-09. 5 vectors produced by pass201 Test12= 5.75D-14 1.00D-09 XBig12= 3.69D-14 6.36D-09. 5 vectors produced by pass202 Test12= 5.75D-14 1.00D-09 XBig12= 4.63D-14 9.51D-09. 5 vectors produced by pass203 Test12= 5.75D-14 1.00D-09 XBig12= 2.21D-14 5.52D-09. 5 vectors produced by pass204 Test12= 5.75D-14 1.00D-09 XBig12= 2.56D-14 6.30D-09. 5 vectors produced by pass205 Test12= 5.75D-14 1.00D-09 XBig12= 5.25D-14 8.21D-09. 5 vectors produced by pass206 Test12= 5.75D-14 1.00D-09 XBig12= 6.79D-14 9.91D-09. 5 vectors produced by pass207 Test12= 5.75D-14 1.00D-09 XBig12= 4.45D-14 7.81D-09. 5 vectors produced by pass208 Test12= 5.75D-14 1.00D-09 XBig12= 4.94D-14 8.93D-09. 5 vectors produced by pass209 Test12= 5.75D-14 1.00D-09 XBig12= 2.71D-14 6.05D-09. 5 vectors produced by pass210 Test12= 5.75D-14 1.00D-09 XBig12= 3.00D-14 6.47D-09. 5 vectors produced by pass211 Test12= 5.75D-14 1.00D-09 XBig12= 7.21D-14 1.09D-08. 5 vectors produced by pass212 Test12= 5.75D-14 1.00D-09 XBig12= 2.88D-14 6.18D-09. 5 vectors produced by pass213 Test12= 5.75D-14 1.00D-09 XBig12= 4.26D-14 7.34D-09. 5 vectors produced by pass214 Test12= 5.75D-14 1.00D-09 XBig12= 2.13D-14 6.20D-09. 5 vectors produced by pass215 Test12= 5.75D-14 1.00D-09 XBig12= 3.75D-14 6.57D-09. 5 vectors produced by pass216 Test12= 5.75D-14 1.00D-09 XBig12= 2.85D-14 6.31D-09. 5 vectors produced by pass217 Test12= 5.75D-14 1.00D-09 XBig12= 2.91D-14 5.92D-09. 5 vectors produced by pass218 Test12= 5.75D-14 1.00D-09 XBig12= 3.05D-14 6.53D-09. 5 vectors produced by pass219 Test12= 5.75D-14 1.00D-09 XBig12= 1.86D-14 4.73D-09. 5 vectors produced by pass220 Test12= 5.75D-14 1.00D-09 XBig12= 5.65D-14 9.13D-09. 5 vectors produced by pass221 Test12= 5.75D-14 1.00D-09 XBig12= 3.19D-14 6.28D-09. 5 vectors produced by pass222 Test12= 5.75D-14 1.00D-09 XBig12= 2.52D-14 7.43D-09. 5 vectors produced by pass223 Test12= 5.75D-14 1.00D-09 XBig12= 4.81D-14 8.61D-09. 5 vectors produced by pass224 Test12= 5.75D-14 1.00D-09 XBig12= 2.68D-14 5.93D-09. 5 vectors produced by pass225 Test12= 5.75D-14 1.00D-09 XBig12= 4.98D-14 7.46D-09. 5 vectors produced by pass226 Test12= 5.75D-14 1.00D-09 XBig12= 3.05D-14 6.46D-09. 5 vectors produced by pass227 Test12= 5.75D-14 1.00D-09 XBig12= 2.41D-14 5.49D-09. 5 vectors produced by pass228 Test12= 5.75D-14 1.00D-09 XBig12= 2.71D-14 6.28D-09. 5 vectors produced by pass229 Test12= 5.75D-14 1.00D-09 XBig12= 3.06D-14 6.27D-09. 5 vectors produced by pass230 Test12= 5.75D-14 1.00D-09 XBig12= 2.39D-14 5.48D-09. 5 vectors produced by pass231 Test12= 5.75D-14 1.00D-09 XBig12= 6.62D-14 1.05D-08. 5 vectors produced by pass232 Test12= 5.75D-14 1.00D-09 XBig12= 1.79D-14 4.76D-09. 5 vectors produced by pass233 Test12= 5.75D-14 1.00D-09 XBig12= 3.50D-14 7.14D-09. 5 vectors produced by pass234 Test12= 5.75D-14 1.00D-09 XBig12= 3.66D-14 6.82D-09. 5 vectors produced by pass235 Test12= 5.75D-14 1.00D-09 XBig12= 2.87D-14 6.36D-09. 5 vectors produced by pass236 Test12= 5.75D-14 1.00D-09 XBig12= 3.98D-14 8.08D-09. 5 vectors produced by pass237 Test12= 5.75D-14 1.00D-09 XBig12= 2.35D-14 6.66D-09. 5 vectors produced by pass238 Test12= 5.75D-14 1.00D-09 XBig12= 3.26D-14 7.91D-09. 5 vectors produced by pass239 Test12= 5.75D-14 1.00D-09 XBig12= 5.96D-15 2.85D-09. 5 vectors produced by pass240 Test12= 5.75D-14 1.00D-09 XBig12= 3.72D-14 7.62D-09. 5 vectors produced by pass241 Test12= 5.75D-14 1.00D-09 XBig12= 1.71D-14 4.78D-09. 5 vectors produced by pass242 Test12= 5.75D-14 1.00D-09 XBig12= 2.55D-14 5.95D-09. 5 vectors produced by pass243 Test12= 5.75D-14 1.00D-09 XBig12= 2.96D-14 6.79D-09. 5 vectors produced by pass244 Test12= 5.75D-14 1.00D-09 XBig12= 1.93D-14 5.34D-09. 5 vectors produced by pass245 Test12= 5.75D-14 1.00D-09 XBig12= 2.24D-14 6.45D-09. 5 vectors produced by pass246 Test12= 5.75D-14 1.00D-09 XBig12= 2.92D-14 7.02D-09. 5 vectors produced by pass247 Test12= 5.75D-14 1.00D-09 XBig12= 1.89D-14 5.55D-09. 5 vectors produced by pass248 Test12= 5.75D-14 1.00D-09 XBig12= 2.07D-14 4.83D-09. 5 vectors produced by pass249 Test12= 5.75D-14 1.00D-09 XBig12= 1.29D-14 4.58D-09. 5 vectors produced by pass250 Test12= 5.75D-14 1.00D-09 XBig12= 1.57D-14 4.44D-09. 5 vectors produced by pass251 Test12= 5.75D-14 1.00D-09 XBig12= 4.35D-14 6.44D-09. 5 vectors produced by pass252 Test12= 5.75D-14 1.00D-09 XBig12= 2.00D-14 5.36D-09. 5 vectors produced by pass253 Test12= 5.75D-14 1.00D-09 XBig12= 3.69D-14 7.64D-09. 5 vectors produced by pass254 Test12= 5.75D-14 1.00D-09 XBig12= 2.37D-14 5.47D-09. 5 vectors produced by pass255 Test12= 5.75D-14 1.00D-09 XBig12= 3.89D-14 7.08D-09. 5 vectors produced by pass256 Test12= 5.75D-14 1.00D-09 XBig12= 2.71D-14 6.80D-09. 5 vectors produced by pass257 Test12= 5.75D-14 1.00D-09 XBig12= 3.10D-14 6.78D-09. 5 vectors produced by pass258 Test12= 5.75D-14 1.00D-09 XBig12= 1.79D-14 5.28D-09. 5 vectors produced by pass259 Test12= 5.75D-14 1.00D-09 XBig12= 3.65D-14 7.19D-09. 5 vectors produced by pass260 Test12= 5.75D-14 1.00D-09 XBig12= 1.53D-14 4.62D-09. 5 vectors produced by pass261 Test12= 5.75D-14 1.00D-09 XBig12= 2.85D-14 6.03D-09. 5 vectors produced by pass262 Test12= 5.75D-14 1.00D-09 XBig12= 2.38D-14 5.89D-09. 5 vectors produced by pass263 Test12= 5.75D-14 1.00D-09 XBig12= 3.34D-14 7.17D-09. 5 vectors produced by pass264 Test12= 5.75D-14 1.00D-09 XBig12= 2.44D-14 5.12D-09. 5 vectors produced by pass265 Test12= 5.75D-14 1.00D-09 XBig12= 1.09D-14 3.73D-09. 5 vectors produced by pass266 Test12= 5.75D-14 1.00D-09 XBig12= 4.37D-14 8.54D-09. 5 vectors produced by pass267 Test12= 5.75D-14 1.00D-09 XBig12= 1.75D-14 4.67D-09. 5 vectors produced by pass268 Test12= 5.75D-14 1.00D-09 XBig12= 3.42D-14 6.42D-09. 5 vectors produced by pass269 Test12= 5.75D-14 1.00D-09 XBig12= 1.60D-14 4.87D-09. 5 vectors produced by pass270 Test12= 5.75D-14 1.00D-09 XBig12= 4.50D-14 8.14D-09. 4 vectors produced by pass271 Test12= 5.75D-14 1.00D-09 XBig12= 1.25D-14 4.35D-09. 4 vectors produced by pass272 Test12= 5.75D-14 1.00D-09 XBig12= 4.50D-14 8.70D-09. 4 vectors produced by pass273 Test12= 5.75D-14 1.00D-09 XBig12= 1.70D-14 4.95D-09. 4 vectors produced by pass274 Test12= 5.75D-14 1.00D-09 XBig12= 3.90D-14 7.47D-09. 4 vectors produced by pass275 Test12= 5.75D-14 1.00D-09 XBig12= 1.27D-14 3.94D-09. 4 vectors produced by pass276 Test12= 5.75D-14 1.00D-09 XBig12= 2.00D-14 5.58D-09. 4 vectors produced by pass277 Test12= 5.75D-14 1.00D-09 XBig12= 1.72D-14 4.63D-09. 4 vectors produced by pass278 Test12= 5.75D-14 1.00D-09 XBig12= 2.70D-14 5.94D-09. 2 vectors produced by pass279 Test12= 5.75D-14 1.00D-09 XBig12= 5.62D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 2800 with 162 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 155.6985 Anisotropy = 24.7582 XX= 156.7209 YX= -14.4912 ZX= -2.2492 XY= -17.0302 YY= 156.0722 ZY= 1.0473 XZ= 1.7380 YZ= 0.9487 ZZ= 154.3025 Eigenvalues: 140.6116 154.2800 172.2040 2 C Isotropic = 153.2281 Anisotropy = 20.5886 XX= 141.1761 YX= -0.3194 ZX= 5.7356 XY= -12.7969 YY= 151.9351 ZY= 0.6563 XZ= -0.2217 YZ= 2.8874 ZZ= 166.5732 Eigenvalues: 137.7074 155.0231 166.9539 3 C Isotropic = 125.2667 Anisotropy = 24.1776 XX= 119.8458 YX= 1.8508 ZX= -0.0084 XY= -9.5989 YY= 124.2086 ZY= -11.8976 XZ= 6.2729 YZ= -11.5804 ZZ= 131.7457 Eigenvalues: 115.2043 119.2106 141.3851 4 C Isotropic = 24.2249 Anisotropy = 152.4188 XX= -18.3692 YX= 38.2483 ZX= 48.7117 XY= 31.4708 YY= 91.1734 ZY= -61.5435 XZ= 39.3731 YZ= -68.4163 ZZ= -0.1295 Eigenvalues: -82.0631 28.9004 125.8374 5 C Isotropic = 52.8231 Anisotropy = 147.8284 XX= 12.5810 YX= 26.6188 ZX= 49.1425 XY= 25.8306 YY= 122.5716 ZY= -67.3682 XZ= 46.7439 YZ= -53.8816 ZZ= 23.3168 Eigenvalues: -51.7225 58.8164 151.3754 6 C Isotropic = 133.6016 Anisotropy = 7.5605 XX= 130.6116 YX= -8.7899 ZX= -2.4120 XY= 1.2202 YY= 132.0523 ZY= -2.7856 XZ= 1.3008 YZ= -0.7201 ZZ= 138.1410 Eigenvalues: 127.2571 134.9058 138.6420 7 C Isotropic = 153.6619 Anisotropy = 45.8958 XX= 159.7968 YX= 23.9580 ZX= 2.0442 XY= 22.7318 YY= 161.7846 ZY= 2.0476 XZ= 1.2396 YZ= 0.7389 ZZ= 139.4041 Eigenvalues: 137.3990 139.3276 184.2590 8 C Isotropic = 157.2070 Anisotropy = 32.2372 XX= 151.7392 YX= -5.6615 ZX= -12.6844 XY= 3.2685 YY= 158.3315 ZY= 14.5391 XZ= -6.6583 YZ= 17.9411 ZZ= 161.5502 Eigenvalues: 140.3532 152.5693 178.6984 9 C Isotropic = 148.8462 Anisotropy = 26.5237 XX= 158.3239 YX= 3.1568 ZX= -8.6617 XY= 4.4504 YY= 157.2153 ZY= -5.3443 XZ= -11.6771 YZ= -11.5395 ZZ= 130.9995 Eigenvalues: 126.0826 153.9274 166.5287 10 C Isotropic = 118.7990 Anisotropy = 31.6851 XX= 132.2985 YX= -11.6381 ZX= 6.7756 XY= -9.8556 YY= 118.7105 ZY= -6.1155 XZ= 3.7831 YZ= -6.3651 ZZ= 105.3879 Eigenvalues: 102.8790 113.5956 139.9224 11 C Isotropic = 140.8867 Anisotropy = 28.5672 XX= 158.3117 YX= -1.9106 ZX= 8.4657 XY= 0.3631 YY= 137.4201 ZY= -19.3583 XZ= 4.1634 YZ= -1.8654 ZZ= 126.9284 Eigenvalues: 119.6897 143.0389 159.9315 12 C Isotropic = -42.5013 Anisotropy = 192.1726 XX= -115.3614 YX= 13.3934 ZX= -3.4075 XY= 13.5687 YY= 68.8739 ZY= -52.5534 XZ= -2.0182 YZ= -49.8074 ZZ= -81.0165 Eigenvalues: -116.3905 -96.7272 85.6137 13 C Isotropic = 128.1185 Anisotropy = 20.3640 XX= 127.2640 YX= 0.0944 ZX= 15.2577 XY= -1.4046 YY= 128.6216 ZY= 2.3608 XZ= 12.3271 YZ= -2.5899 ZZ= 128.4699 Eigenvalues: 114.0507 128.6103 141.6945 14 C Isotropic = 99.4413 Anisotropy = 41.8704 XX= 80.6161 YX= -9.5672 ZX= 14.9878 XY= -26.2497 YY= 95.3067 ZY= 11.2603 XZ= 15.4345 YZ= 0.9812 ZZ= 122.4011 Eigenvalues: 64.1656 106.8034 127.3549 15 C Isotropic = 127.9205 Anisotropy = 32.1642 XX= 112.7897 YX= 1.9695 ZX= 1.4385 XY= -3.0195 YY= 146.3430 ZY= -5.8159 XZ= 7.3209 YZ= -11.1393 ZZ= 124.6288 Eigenvalues: 111.1938 123.2044 149.3633 16 C Isotropic = 151.7763 Anisotropy = 13.9726 XX= 154.9694 YX= -6.6480 ZX= -0.3179 XY= -3.9299 YY= 156.3847 ZY= -2.5010 XZ= 0.1548 YZ= -0.7065 ZZ= 143.9747 Eigenvalues: 143.7095 150.5279 161.0913 17 C Isotropic = 135.4715 Anisotropy = 29.0576 XX= 137.2512 YX= 7.1187 ZX= -11.8488 XY= 19.0979 YY= 131.0257 ZY= 6.7081 XZ= -19.7175 YZ= 4.8525 ZZ= 138.1376 Eigenvalues: 112.0772 139.4940 154.8432 18 C Isotropic = 143.8617 Anisotropy = 41.3423 XX= 152.7319 YX= -7.1362 ZX= -9.5652 XY= -10.8999 YY= 131.7422 ZY= 20.2243 XZ= -15.9865 YZ= 14.3702 ZZ= 147.1110 Eigenvalues: 120.4854 139.6765 171.4232 19 O Isotropic = -310.8324 Anisotropy = 945.2428 XX= -459.5564 YX= 108.3057 ZX= 147.5171 XY= 59.1486 YY= 220.1686 ZY= -293.6259 XZ= 178.0572 YZ= -335.3908 ZZ= -693.1093 Eigenvalues: -870.2608 -381.5659 319.3294 20 S Isotropic = 399.6503 Anisotropy = 314.3735 XX= 376.2614 YX= -156.9307 ZX= -39.1598 XY= -80.3500 YY= 401.2117 ZY= 116.6900 XZ= -100.0753 YZ= 126.3640 ZZ= 421.4779 Eigenvalues: 259.3580 330.3603 609.2327 21 S Isotropic = 340.8282 Anisotropy = 432.3809 XX= 349.3983 YX= -174.2542 ZX= 115.7407 XY= -200.8302 YY= 382.3948 ZY= -112.2518 XZ= 99.2500 YZ= -122.6666 ZZ= 290.6916 Eigenvalues: 177.6299 215.7726 629.0821 22 C Isotropic = 131.5476 Anisotropy = 39.3790 XX= 130.9858 YX= -31.7592 ZX= 8.1039 XY= -21.3411 YY= 110.8603 ZY= -11.3791 XZ= 5.1476 YZ= 7.8239 ZZ= 152.7966 Eigenvalues: 92.4411 144.4014 157.8003 23 C Isotropic = 131.6622 Anisotropy = 34.4584 XX= 105.2745 YX= -10.7973 ZX= 2.4001 XY= -23.9914 YY= 138.8920 ZY= 9.7097 XZ= 19.8550 YZ= -8.9528 ZZ= 150.8202 Eigenvalues: 95.9162 144.4360 154.6345 24 H Isotropic = 29.2915 Anisotropy = 7.8065 XX= 28.4366 YX= 1.5466 ZX= -1.3042 XY= 1.9329 YY= 25.6078 ZY= -0.9360 XZ= -1.6944 YZ= -1.3479 ZZ= 33.8300 Eigenvalues: 24.7621 28.6166 34.4958 25 H Isotropic = 29.5631 Anisotropy = 9.8291 XX= 29.8001 YX= 3.4210 ZX= 3.1274 XY= 3.0036 YY= 28.0311 ZY= 3.3644 XZ= 3.1437 YZ= 3.2182 ZZ= 30.8581 Eigenvalues: 25.3811 27.1924 36.1159 26 H Isotropic = 29.3867 Anisotropy = 9.4867 XX= 27.7273 YX= 0.3148 ZX= 0.5764 XY= 0.1723 YY= 35.3632 ZY= 2.3539 XZ= 0.2902 YZ= 1.4226 ZZ= 25.0696 Eigenvalues: 24.6855 27.7634 35.7111 27 H Isotropic = 29.0547 Anisotropy = 10.1159 XX= 35.7856 YX= 0.4368 ZX= 0.6124 XY= 0.2305 YY= 25.5069 ZY= 0.8064 XZ= -0.3818 YZ= 1.1739 ZZ= 25.8715 Eigenvalues: 24.6794 26.6860 35.7986 28 H Isotropic = 29.5534 Anisotropy = 8.3079 XX= 33.0558 YX= -1.0072 ZX= 2.6378 XY= -2.2410 YY= 27.8310 ZY= -1.5771 XZ= 3.4978 YZ= -1.5506 ZZ= 27.7733 Eigenvalues: 25.9542 27.6140 35.0920 29 H Isotropic = 25.8064 Anisotropy = 6.6986 XX= 29.8759 YX= 0.8781 ZX= 2.2981 XY= 1.3980 YY= 23.5994 ZY= -1.2977 XZ= 0.3643 YZ= -1.3210 ZZ= 23.9439 Eigenvalues: 22.0653 25.0817 30.2722 30 H Isotropic = 30.4406 Anisotropy = 9.3170 XX= 28.7417 YX= 3.2963 ZX= -2.1674 XY= 3.5482 YY= 32.2134 ZY= -4.0142 XZ= -1.4643 YZ= -2.7472 ZZ= 30.3666 Eigenvalues: 26.6136 28.0562 36.6519 31 H Isotropic = 30.4560 Anisotropy = 10.4173 XX= 36.8676 YX= 1.0886 ZX= 0.8609 XY= 2.9058 YY= 27.6335 ZY= 0.7091 XZ= 1.1783 YZ= 0.5118 ZZ= 26.8668 Eigenvalues: 26.5285 27.4386 37.4008 32 H Isotropic = 29.9133 Anisotropy = 8.4946 XX= 28.9459 YX= 3.8941 ZX= -0.7428 XY= 3.4526 YY= 32.3539 ZY= 4.0623 XZ= -1.8615 YZ= 3.0970 ZZ= 28.4401 Eigenvalues: 24.1694 29.9942 35.5763 33 H Isotropic = 30.3483 Anisotropy = 9.5805 XX= 34.8104 YX= -2.9258 ZX= -1.7077 XY= -3.3196 YY= 28.5591 ZY= 1.6736 XZ= -2.0818 YZ= 1.6402 ZZ= 27.6755 Eigenvalues: 26.3680 27.9417 36.7353 34 H Isotropic = 30.1879 Anisotropy = 8.3223 XX= 28.6581 YX= 0.8345 ZX= -2.4380 XY= 0.7205 YY= 27.1280 ZY= -0.9578 XZ= -2.0666 YZ= -1.4182 ZZ= 34.7776 Eigenvalues: 26.7922 28.0354 35.7361 35 H Isotropic = 29.9702 Anisotropy = 7.5403 XX= 30.2233 YX= 2.9205 ZX= -1.5058 XY= 3.2876 YY= 31.8226 ZY= 3.2443 XZ= -0.1930 YZ= 3.5420 ZZ= 27.8646 Eigenvalues: 24.8332 30.0803 34.9970 36 H Isotropic = 28.7071 Anisotropy = 6.9713 XX= 33.1356 YX= 0.3276 ZX= -2.1336 XY= -0.5534 YY= 27.8134 ZY= 2.0837 XZ= -0.3756 YZ= 1.2923 ZZ= 25.1722 Eigenvalues: 24.2177 28.5489 33.3546 37 H Isotropic = 28.4876 Anisotropy = 7.4624 XX= 30.2027 YX= -0.0128 ZX= 0.8543 XY= -0.7972 YY= 25.1914 ZY= -5.7469 XZ= 0.5379 YZ= -4.4104 ZZ= 30.0687 Eigenvalues: 21.9962 30.0040 33.4625 38 H Isotropic = 28.7372 Anisotropy = 4.2260 XX= 29.5872 YX= -2.5743 ZX= 1.0951 XY= -3.2481 YY= 27.0630 ZY= 1.5146 XZ= 0.2014 YZ= 1.5472 ZZ= 29.5613 Eigenvalues: 24.6103 30.0466 31.5545 39 H Isotropic = 28.7731 Anisotropy = 3.9659 XX= 28.6697 YX= 0.4768 ZX= -0.0069 XY= 0.6812 YY= 30.3911 ZY= 2.3550 XZ= 2.3614 YZ= 0.7837 ZZ= 27.2585 Eigenvalues: 26.2669 28.6354 31.4171 40 H Isotropic = 29.8436 Anisotropy = 8.5310 XX= 28.8864 YX= -0.5079 ZX= 2.4396 XY= -0.9187 YY= 31.8108 ZY= -5.7897 XZ= 0.8230 YZ= -3.4398 ZZ= 28.8337 Eigenvalues: 25.2366 28.7633 35.5310 41 H Isotropic = 29.0167 Anisotropy = 6.6299 XX= 32.6138 YX= 1.0131 ZX= -1.8307 XY= 0.9199 YY= 29.6910 ZY= -1.2845 XZ= -1.9112 YZ= -1.1274 ZZ= 24.7452 Eigenvalues: 24.1503 29.4630 33.4366 42 H Isotropic = 29.6697 Anisotropy = 7.6584 XX= 29.4955 YX= 2.1866 ZX= 3.2468 XY= 2.6752 YY= 31.7370 ZY= 1.8382 XZ= 2.7597 YZ= 1.7691 ZZ= 27.7765 Eigenvalues: 25.5120 28.7216 34.7753 43 H Isotropic = 28.9529 Anisotropy = 4.7913 XX= 26.3059 YX= -0.5416 ZX= -0.8124 XY= 0.6696 YY= 28.4699 ZY= -0.6095 XZ= -0.3590 YZ= 0.3399 ZZ= 32.0830 Eigenvalues: 26.2459 28.4657 32.1471 44 H Isotropic = 30.0083 Anisotropy = 11.3091 XX= 29.8635 YX= 3.1729 ZX= -2.6505 XY= 3.7885 YY= 33.4689 ZY= -3.8889 XZ= -2.6832 YZ= -3.6641 ZZ= 26.6924 Eigenvalues: 24.7045 27.7726 37.5477 45 H Isotropic = 29.7591 Anisotropy = 6.3764 XX= 30.1236 YX= -1.6475 ZX= -0.2944 XY= -1.2131 YY= 32.3470 ZY= -2.5947 XZ= -0.7781 YZ= -3.4935 ZZ= 26.8068 Eigenvalues: 25.2212 30.0461 34.0101 46 H Isotropic = 30.0696 Anisotropy = 7.0256 XX= 29.7705 YX= 2.0342 ZX= -2.2401 XY= 2.3443 YY= 32.4115 ZY= 4.4050 XZ= -1.6901 YZ= 3.0535 ZZ= 28.0269 Eigenvalues: 24.4139 31.0416 34.7534 47 H Isotropic = 29.3395 Anisotropy = 7.6543 XX= 31.8815 YX= 4.3011 ZX= -2.3183 XY= 1.9214 YY= 29.1529 ZY= 2.0465 XZ= -3.5844 YZ= 0.1754 ZZ= 26.9840 Eigenvalues: 24.3147 29.2613 34.4423 48 H Isotropic = 30.7287 Anisotropy = 7.0826 XX= 29.8154 YX= 0.5104 ZX= 0.4434 XY= 0.8574 YY= 29.6893 ZY= 4.1593 XZ= 0.8601 YZ= 3.5044 ZZ= 32.6813 Eigenvalues: 27.0572 29.6784 35.4504 49 H Isotropic = 30.0680 Anisotropy = 7.4637 XX= 31.1520 YX= -2.9183 ZX= 0.0790 XY= -2.6560 YY= 32.6536 ZY= 1.4919 XZ= -1.1395 YZ= 1.4248 ZZ= 26.3984 Eigenvalues: 26.0732 29.0870 35.0438 50 H Isotropic = 28.1812 Anisotropy = 12.3564 XX= 25.7749 YX= -4.0429 ZX= -2.0097 XY= -3.9796 YY= 28.9418 ZY= 4.4497 XZ= -2.4065 YZ= 5.9839 ZZ= 29.8270 Eigenvalues: 22.7110 25.4139 36.4188 51 H Isotropic = 28.2472 Anisotropy = 11.5838 XX= 34.6117 YX= -0.5028 ZX= -4.0996 XY= -0.6881 YY= 24.9625 ZY= -1.1172 XZ= -3.5520 YZ= -1.2183 ZZ= 25.1674 Eigenvalues: 22.9654 25.8064 35.9697 52 H Isotropic = 28.3189 Anisotropy = 12.9452 XX= 30.1884 YX= -6.4698 ZX= 1.8285 XY= -6.3993 YY= 28.9188 ZY= -1.1829 XZ= 3.5466 YZ= -2.4466 ZZ= 25.8496 Eigenvalues: 22.9858 25.0220 36.9491 53 H Isotropic = 28.1767 Anisotropy = 9.7442 XX= 25.6120 YX= 1.3143 ZX= -1.1513 XY= 1.3776 YY= 34.4447 ZY= -0.4329 XZ= -1.2699 YZ= -0.2710 ZZ= 24.4734 Eigenvalues: 23.6871 26.1702 34.6728 There are 318 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 318. 265 vectors produced by pass 0 Test12= 5.75D-14 1.00D-09 XBig12= 1.65D+02 3.85D+00. 265 vectors produced by pass 1 Test12= 5.75D-14 1.00D-09 XBig12= 3.72D+00 5.72D-01. 265 vectors produced by pass 2 Test12= 5.75D-14 1.00D-09 XBig12= 1.77D-02 2.92D-02. 265 vectors produced by pass 3 Test12= 5.75D-14 1.00D-09 XBig12= 5.57D-05 1.32D-03. 265 vectors produced by pass 4 Test12= 5.75D-14 1.00D-09 XBig12= 1.05D-07 3.24D-05. 162 vectors produced by pass 5 Test12= 5.75D-14 1.00D-09 XBig12= 7.70D-11 7.96D-07. 76 vectors produced by pass 6 Test12= 5.75D-14 1.00D-09 XBig12= 9.19D-14 3.02D-08. 13 vectors produced by pass 7 Test12= 5.75D-14 1.00D-09 XBig12= 5.10D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.22D-15 Solved reduced A of dimension 1576 with 265 vectors. Fermi Contact contribution taken from checkpoint file: "chk.chk" There are a total of 439246 grid points. ElSum from density= 380.0000894251 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.156818D+02 0.000000D+00 3 0.165274D+02 0.368410D+00 0.000000D+00 4 0.138508D+00 0.219916D+02 0.136151D+01 0.000000D+00 5 0.183768D+01 0.169557D+01 0.159652D+01 0.408798D+02 0.000000D+00 6 0.101714D+01 0.350669D+01 0.158360D+02 0.198443D+02 0.110987D+01 7 0.789321D+00 0.338475D+00 0.156596D+00 -0.525647D+00 0.105695D+01 8 0.150331D+01 0.941821D+00 0.340781D+00 0.192009D+00 0.146161D+01 9 -0.124785D+00 0.143340D+01 -0.318149D+00 0.396943D+00 0.205245D+02 10 0.254623D+00 -0.393568D+00 0.441602D+00 0.146368D+01 -0.727307D+00 11 -0.665874D+00 0.223432D+00 0.192185D+02 0.256014D+00 0.161731D+00 12 0.455216D+00 -0.365995D-01 -0.728883D+00 0.809166D-02 0.113607D+00 13 -0.396445D-01 0.920514D-02 0.253173D+00 -0.363478D-01 0.761559D+00 14 0.142628D-01 -0.413835D-02 -0.140656D-01 -0.263413D-01 0.179456D+01 15 0.300779D-01 0.836158D-02 0.507545D-01 0.912949D-01 0.601790D-01 16 -0.116820D-02 0.232518D-02 -0.818298D-02 -0.191875D-02 0.814872D-03 17 0.344210D-01 0.645887D-02 -0.108586D+00 0.127453D-01 -0.423055D-01 18 0.234754D-01 -0.293715D-01 0.204625D+00 0.172951D+00 0.324810D+00 19 0.952794D+00 0.999974D+00 0.174329D+00 -0.604608D-02 0.205673D-01 20 -0.275378D-01 0.171167D+01 0.143204D-01 0.927423D-01 0.110794D+00 21 0.538583D-02 -0.146164D-01 -0.717025D-02 0.943693D-01 0.563889D-01 22 -0.332194D-02 0.261985D-01 -0.193975D-02 0.116973D-02 0.858514D-02 23 0.378463D-03 -0.308039D-02 -0.541490D-03 -0.407361D-02 0.189311D-01 24 0.179954D+02 -0.138021D+00 -0.328248D+00 0.459634D+00 0.738889D-02 25 0.162556D+02 -0.495906D+00 -0.235095D+00 0.953410D-01 0.182888D-01 26 -0.590683D+00 0.167749D+02 0.311416D+00 -0.932325D+00 0.581734D+00 27 -0.367806D+00 0.180259D+02 0.839392D-01 -0.428155D+00 0.487312D+00 28 -0.333293D+00 0.968529D+00 0.173222D+02 0.868248D+00 0.163059D+00 29 -0.703580D-01 0.101243D+01 -0.148981D+00 0.428021D+00 0.202267D+02 30 0.640634D-01 -0.177498D-01 0.120559D+01 0.229275D+00 -0.322588D-01 31 -0.350018D-01 0.211304D-01 0.277747D+00 0.100893D+01 0.742275D-01 32 0.401423D-01 0.161623D-01 0.148492D+00 0.251273D+00 -0.169512D-01 33 -0.241821D-01 0.598304D-01 0.246016D+00 0.104514D+01 0.103682D+00 34 0.104555D+00 -0.257149D-01 0.111434D+01 0.143553D+00 0.188934D-01 35 -0.209899D-01 -0.275264D-01 0.167127D+00 0.129581D+00 0.269146D-01 36 0.110471D-01 -0.531856D-02 0.669781D-01 0.845357D+00 -0.848141D+00 37 0.722511D-01 0.271496D-01 0.118345D+00 0.932331D+00 -0.101841D+01 38 -0.658797D-02 0.189424D-01 -0.125763D-01 -0.475038D-01 0.553202D-01 39 0.104672D+01 -0.270186D-01 -0.493873D+00 -0.148641D-01 0.539009D-02 40 0.200343D+00 -0.228241D-01 -0.717961D+00 -0.158978D-01 0.606260D-01 41 0.124911D-02 -0.215888D-02 0.771188D-02 0.100430D-01 0.797576D-01 42 -0.486454D-03 0.406672D-02 -0.463100D-03 -0.765631D-03 0.156573D-02 43 -0.493340D-04 -0.210499D-03 -0.885053D-03 0.666530D-03 -0.476129D-03 44 -0.172306D-03 -0.856027D-04 -0.308085D-02 0.236741D-02 0.133374D-02 45 0.299031D-03 -0.274491D-03 -0.287388D-02 0.363490D-03 0.116984D-01 46 0.633167D-02 -0.244851D-02 -0.170986D-01 0.355089D-02 0.503871D-02 47 0.361694D-03 -0.525604D-02 -0.320241D-03 0.142455D-01 0.183227D-01 48 0.272808D-02 -0.155169D-02 0.404014D-02 -0.116263D-02 -0.101340D-01 49 0.197830D-01 -0.144150D-02 0.143355D-02 0.148058D-01 0.676814D-02 50 0.539303D-03 -0.297927D-03 0.493002D-04 0.685327D-03 -0.901649D-04 51 0.990735D-03 0.278449D-01 0.810378D-03 0.334293D-02 0.159230D-02 52 -0.155000D-03 -0.115600D-03 0.106020D-02 0.208539D-03 -0.153101D-02 53 -0.171243D-04 -0.448246D-03 0.319985D-04 0.236497D-02 -0.547764D-03 6 7 8 9 10 6 0.000000D+00 7 0.187787D+02 0.000000D+00 8 0.202511D+02 0.159991D+01 0.000000D+00 9 0.164805D+01 -0.283250D+00 0.500578D-02 0.000000D+00 10 -0.393877D+00 0.555963D+00 0.160860D-01 0.205257D+02 0.000000D+00 11 0.413000D-01 0.116616D+01 0.100049D+01 -0.591541D-01 0.375989D+00 12 -0.254951D-01 -0.662365D-02 -0.411736D-02 0.435122D+00 -0.212025D+00 13 -0.275664D-02 -0.194333D-01 -0.103911D-01 0.303855D+00 0.189930D+02 14 0.457477D-01 -0.311206D-02 0.201841D-02 0.107278D+00 0.179978D+02 15 0.202278D-02 0.201443D-01 0.595646D-03 0.644882D+00 0.100146D+01 16 -0.922914D-03 -0.109358D-02 0.113963D-01 -0.121338D+00 0.125869D+01 17 0.308004D-02 -0.230080D-01 0.420059D-01 0.132218D+01 -0.359643D+00 18 0.214787D-02 0.147569D+00 0.115035D+00 -0.493478D-01 0.251390D+00 19 0.156959D+00 0.122107D+00 0.801507D-02 -0.427756D-01 0.357519D+00 20 0.135678D+00 -0.149933D-01 0.468288D-02 0.321309D+01 0.644527D+01 21 0.103561D-03 0.356679D-01 0.794677D-03 0.945519D+00 0.411258D+01 22 0.113998D-01 0.280407D-03 -0.761073D-03 -0.510562D-01 0.382663D+00 23 0.151926D-02 -0.110488D-02 -0.377988D-03 -0.134897D+00 0.892879D+00 24 0.774997D+00 0.786657D-01 0.931113D-01 -0.301281D-02 -0.589974D-02 25 0.366167D-01 0.833825D-01 -0.435267D-01 0.370223D-01 -0.652766D-02 26 0.655143D-01 -0.968041D-01 -0.446038D-01 -0.160149D+00 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0.000000D+00 27 -0.175871D+02 0.000000D+00 28 0.697090D+00 -0.101166D+01 0.000000D+00 29 -0.335656D+01 -0.159824D+01 -0.507417D+00 0.000000D+00 30 0.825013D-01 0.906921D-01 -0.339820D+00 0.169357D+00 0.000000D+00 31 -0.436615D-01 -0.248642D+00 -0.175295D+00 0.796604D-02 -0.142398D+02 32 -0.218049D-01 0.468064D-01 -0.230592D+00 0.442784D-01 -0.159858D+02 33 0.156917D-01 0.781549D+00 -0.183674D+00 -0.130234D+00 -0.277465D+00 34 0.646077D-01 0.122108D+00 -0.375847D+00 -0.217593D+00 -0.728945D-01 35 0.115846D+00 -0.381041D-01 -0.106931D+00 -0.835381D-01 0.526293D+00 36 0.832817D+00 -0.148862D+00 0.251167D+00 0.132333D+02 -0.243875D-01 37 0.163019D+01 0.187680D+00 0.222162D+00 0.708492D+01 -0.525215D-01 38 -0.223001D+00 -0.657453D-01 -0.409618D-01 -0.235860D+00 0.630338D-02 39 -0.147530D+00 0.626176D-01 0.162038D+01 0.583892D-02 0.190177D+00 40 -0.436536D-01 -0.320023D-01 0.793418D+01 -0.329010D-02 0.536507D+00 41 0.582363D-01 0.144882D-01 0.401388D-01 -0.789328D-02 -0.155751D-02 42 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0.000000D+00 35 0.464599D+00 0.613202D+01 -0.156192D+02 -0.145424D+02 0.000000D+00 36 0.201401D-01 -0.141920D-01 0.327862D+00 0.127266D+00 0.750353D-01 37 0.564161D+00 -0.241277D-01 0.151259D-01 0.568938D-03 0.381233D-01 38 -0.148224D-01 0.186250D-02 -0.179854D-02 0.579445D-03 0.703756D-03 39 0.488139D-01 0.127297D-01 0.735055D-01 -0.116037D+00 -0.435975D+00 40 0.469713D-01 0.653166D-01 0.128004D+00 -0.782135D-01 -0.511307D-01 41 -0.443358D-03 -0.787829D-03 -0.170457D-02 -0.692686D-03 -0.134179D-04 42 -0.267179D-03 -0.110691D-03 -0.201664D-04 -0.378071D-04 0.287584D-03 43 0.634459D-05 -0.494077D-03 -0.643295D-03 0.977394D-03 0.754984D-03 44 0.738403D-03 0.958893D-03 0.171968D-02 0.359751D-03 -0.271506D-02 45 0.197459D-02 -0.778408D-03 -0.869982D-03 0.973635D-03 0.193846D-02 46 0.369685D-02 -0.551082D-04 -0.716812D-05 -0.634395D-03 0.223362D-02 47 0.270315D-02 -0.107469D-01 -0.120034D+00 0.144706D-01 -0.469625D+00 48 0.265787D-02 0.594634D-02 -0.152948D-02 0.160610D-02 -0.962158D-01 49 0.264822D-01 -0.183524D-02 -0.158411D-01 0.109880D-01 0.331246D-01 50 0.134338D-02 -0.113842D-03 0.352841D-03 -0.315683D-04 -0.159201D-03 51 0.139209D-02 0.342424D-04 0.549751D-02 0.117769D-02 0.229855D-03 52 -0.621734D-03 -0.142620D-03 0.160607D-03 0.549999D-05 0.218825D-04 53 0.467189D-03 -0.107332D-03 0.381092D-03 0.966944D-04 0.202348D-03 36 37 38 39 40 36 0.000000D+00 37 -0.177453D+02 0.000000D+00 38 0.106783D+02 0.118065D+02 0.000000D+00 39 0.178786D-02 0.553348D-01 0.797458D-01 0.000000D+00 40 0.216184D-02 0.142551D+00 -0.152636D+00 -0.182401D+02 0.000000D+00 41 0.323247D-01 -0.890716D-01 -0.228845D+00 -0.939095D-03 0.734844D-02 42 0.328785D-01 0.264366D-01 -0.177453D+00 0.115280D-01 -0.190410D-02 43 0.945201D-02 -0.864643D-02 0.678813D-01 0.324879D-01 0.550231D-01 44 -0.196132D-01 -0.446938D-01 0.334155D+00 0.140683D-01 0.935121D-01 45 0.114480D+00 0.348409D+00 -0.540533D+00 0.276277D-01 0.128949D+00 46 0.105728D+00 0.684622D-02 -0.137783D+00 -0.167159D-01 0.424985D+00 47 -0.432142D-01 0.503436D-01 -0.277958D+00 -0.453490D-01 0.126788D+00 48 0.420329D-01 0.618223D-02 -0.663091D+00 0.315920D+00 0.945379D-01 49 -0.994192D-01 0.395738D-01 0.984806D+00 -0.441015D+00 -0.518270D-01 50 0.116277D+00 -0.123465D-01 0.153302D+01 -0.229212D-02 -0.497732D-02 51 -0.684460D-01 0.311854D-01 -0.710841D-01 -0.145247D-02 0.682619D-02 52 0.415924D-01 -0.201454D-01 0.375582D+00 -0.104260D-01 -0.142877D-02 53 -0.497598D-01 0.362441D-01 -0.213471D-01 -0.810893D-03 -0.848306D-03 41 42 43 44 45 41 0.000000D+00 42 -0.156204D+02 0.000000D+00 43 0.301032D+01 0.143851D+02 0.000000D+00 44 0.396637D+01 0.362894D+01 -0.166917D+02 0.000000D+00 45 0.197196D+01 0.400844D-01 0.397345D+01 0.306763D+01 0.000000D+00 46 -0.686750D-01 -0.328878D+00 0.144513D+02 0.474865D+01 -0.166565D+02 47 0.362394D-01 0.184761D-01 -0.107037D+00 0.301329D+00 -0.472079D+00 48 -0.181092D-01 0.229552D-02 0.192055D+00 -0.316118D-01 -0.254747D+00 49 -0.162100D-01 0.111262D-02 -0.281199D-01 -0.392253D-02 -0.129737D+00 50 0.103494D-01 0.704777D+00 -0.180464D-01 -0.340984D-01 0.216720D-01 51 -0.146606D+00 0.345517D+00 -0.332670D-01 -0.252717D-01 -0.580731D-02 52 -0.428866D-02 -0.210983D-01 0.467450D-01 0.247797D+00 0.224143D-01 53 -0.997977D-02 0.930137D-01 0.800599D-02 -0.672672D-01 0.587725D-02 46 47 48 49 50 46 0.000000D+00 47 0.180761D+01 0.000000D+00 48 -0.328719D+00 -0.165135D+02 0.000000D+00 49 -0.392098D-01 -0.140502D+02 -0.162124D+02 0.000000D+00 50 -0.866383D-02 -0.266788D-02 0.845144D-02 0.251221D-01 0.000000D+00 51 0.471281D-02 -0.100592D-03 -0.672165D-04 -0.475423D-02 -0.144183D+02 52 -0.209268D-02 -0.155297D-02 0.167787D-02 0.708646D-01 0.205728D+01 53 0.294960D-02 -0.851195D-03 0.120303D-02 0.976912D-02 0.386113D+01 51 52 53 51 0.000000D+00 52 0.386118D+01 0.000000D+00 53 0.143206D+02 -0.142287D+02 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.578294D+00 0.000000D+00 3 0.567420D+00 -0.237880D-01 0.000000D+00 4 -0.266634D-01 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0.000000D+00 33 0.428225D-01 -0.695638D-02 0.000000D+00 34 0.140785D-01 -0.704603D-02 0.304323D+00 0.000000D+00 35 -0.703281D-02 0.973146D-02 0.352004D+00 0.327643D+00 0.000000D+00 36 -0.129329D-02 -0.408212D-02 0.387718D-02 0.626456D-02 0.528276D-02 37 0.287361D-02 -0.327501D-03 -0.380783D-03 0.892825D-03 -0.101564D-02 38 -0.295812D-04 0.387807D-02 -0.211108D-02 -0.140637D-02 -0.311964D-02 39 0.108365D-02 0.805439D-02 -0.286780D-03 0.238347D-02 -0.781475D-01 40 0.475086D-02 0.434188D-02 -0.517873D-02 -0.408376D-02 0.198481D-02 41 0.150838D-04 -0.224049D-03 -0.338854D-03 -0.349570D-03 -0.963111D-03 42 0.163929D-03 0.311832D-03 -0.275919D-03 -0.434944D-03 0.646540D-04 43 0.608430D-03 -0.331572D-03 0.852720D-04 -0.493919D-03 -0.937264D-03 44 0.144591D-03 -0.281373D-03 0.818023D-04 0.155338D-03 0.102799D-02 45 0.657534D-03 0.224079D-03 -0.678837D-03 -0.317538D-03 -0.346833D-02 46 0.362846D-03 0.244607D-03 0.280205D-03 0.135600D-02 0.595552D-02 47 0.106837D-02 -0.142965D-02 0.117312D-01 0.164873D-01 0.184484D-01 48 0.594801D-03 0.626788D-03 0.161973D-02 0.497794D-02 0.143608D-01 49 0.918414D-04 -0.695130D-03 0.550258D-02 0.807848D-02 0.171528D-01 50 -0.329465D-03 -0.319564D-03 -0.314580D-04 -0.115561D-03 -0.175670D-03 51 0.181324D-03 0.257473D-03 0.132524D-03 0.217750D-03 -0.219626D-03 52 -0.162535D-03 -0.414437D-03 -0.688725D-04 -0.126502D-03 -0.153592D-03 53 -0.208177D-03 -0.485751D-03 0.218686D-03 0.526085D-03 0.426570D-03 36 37 38 39 40 36 0.000000D+00 37 0.423026D+00 0.000000D+00 38 -0.128325D-02 0.188588D+00 0.000000D+00 39 -0.168828D-02 -0.511102D-02 0.179043D-02 0.000000D+00 40 -0.170801D-02 -0.380385D-02 0.298345D-02 0.443106D+00 0.000000D+00 41 0.139741D-02 -0.178132D-02 0.148518D-02 -0.184379D-04 0.276989D-03 42 0.627476D-02 0.191912D-02 0.437846D-01 0.160340D-03 0.339311D-03 43 -0.126122D-02 -0.175589D-02 -0.780684D-02 0.114822D-02 0.238201D-02 44 -0.286042D-02 -0.781257D-03 -0.932285D-02 -0.864133D-04 -0.108843D-02 45 -0.526840D-04 0.350759D-02 -0.775850D-03 0.630866D-02 0.168295D-02 46 0.361654D-02 0.580303D-02 0.312460D-01 -0.688319D-02 -0.381920D-02 47 -0.737589D-02 0.229789D-02 0.201341D-01 0.700026D-02 0.483443D-02 48 -0.152044D-02 0.523076D-02 0.140638D-01 0.254434D-02 -0.495416D-02 49 -0.409182D-02 -0.481522D-02 -0.679583D-02 -0.425074D-01 0.588661D-02 50 -0.132096D-01 -0.608494D-02 -0.432904D-03 0.646578D-03 0.667700D-03 51 -0.294060D-02 -0.404307D-02 -0.501021D-02 0.339394D-03 0.792999D-03 52 -0.668084D-02 -0.108704D-01 0.150202D-01 0.222514D-03 0.354173D-03 53 -0.164378D-01 0.896936D-02 -0.706837D-02 -0.590348D-03 -0.511577D-03 41 42 43 44 45 41 0.000000D+00 42 0.349387D+00 0.000000D+00 43 0.759717D-01 0.225379D-01 0.000000D+00 44 0.100434D+00 0.891999D-01 0.373691D+00 0.000000D+00 45 0.194508D-01 -0.664350D-02 0.927156D-01 0.830811D-01 0.000000D+00 46 -0.710131D-02 0.300159D-01 0.181359D-01 0.118124D+00 0.378407D+00 47 -0.175724D-02 -0.319237D-02 0.392267D-02 0.224431D-02 -0.120986D-01 48 -0.256288D-02 0.122050D-02 0.451047D-02 0.330512D-02 -0.777919D-02 49 -0.662409D-03 -0.309784D-02 0.534974D-02 0.887665D-02 0.480362D-01 50 -0.540224D-02 -0.560385D-02 -0.128305D-02 -0.379230D-02 0.936870D-03 51 -0.237371D-01 0.994820D-04 0.666079D-02 0.510528D-03 -0.825934D-04 52 -0.970174D-02 -0.479795D-02 -0.326440D-02 -0.234276D-02 -0.338316D-03 53 -0.506068D-02 0.297794D-02 -0.341665D-03 -0.876297D-03 -0.233313D-02 46 47 48 49 50 46 0.000000D+00 47 -0.705935D-02 0.000000D+00 48 0.326688D-01 0.391548D+00 0.000000D+00 49 0.458401D-01 0.323061D+00 0.348987D+00 0.000000D+00 50 0.103461D-02 0.211550D-03 0.126609D-02 0.101641D-02 0.000000D+00 51 0.781629D-03 -0.101122D-03 -0.133484D-02 -0.399635D-03 0.385271D+00 52 0.885640D-03 0.361537D-03 0.197247D-02 0.704206D-03 0.640730D-01 53 -0.204896D-02 -0.546333D-03 -0.294191D-03 -0.609670D-03 0.117285D+00 51 52 53 51 0.000000D+00 52 0.112956D+00 0.000000D+00 53 0.190208D-02 0.399892D+00 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.480944D-01 0.000000D+00 3 -0.283189D+00 -0.951828D-01 0.000000D+00 4 -0.106648D+00 -0.772422D+00 -0.138812D-01 0.000000D+00 5 -0.246758D-02 -0.157356D+00 0.854425D-01 -0.472385D+01 0.000000D+00 6 -0.924810D-01 -0.133422D+00 -0.475440D+00 -0.894697D+00 -0.178089D+00 7 -0.488820D-01 -0.374840D-01 -0.881764D-01 -0.113070D+00 0.284161D-01 8 0.116273D-01 0.166114D-01 -0.989186D-01 -0.106014D+00 -0.723244D-01 9 -0.668352D-03 -0.996062D-01 0.366125D-02 -0.190616D+00 -0.644603D+00 10 -0.295377D-02 -0.237189D-01 0.249404D-01 0.246093D-01 -0.150993D+00 11 -0.926030D-01 -0.238198D-01 -0.289965D+00 -0.479045D-01 -0.224512D-01 12 -0.622768D-01 -0.310251D-01 -0.204972D+00 -0.419631D-01 -0.520580D-01 13 -0.212512D-02 -0.177988D-01 -0.194164D-01 -0.316543D-01 -0.633252D-01 14 0.131422D-02 -0.127695D-01 0.545531D-02 -0.429155D-02 -0.159374D-01 15 0.962128D-02 0.534439D-02 0.106292D-01 0.701493D-02 0.868669D-02 16 0.588458D-02 0.310898D-02 0.893593D-02 0.700957D-02 0.942534D-02 17 0.901418D-02 0.745696D-02 0.755431D-02 0.573648D-02 0.489981D-02 18 0.890092D-02 0.507388D-02 -0.123981D-01 -0.627350D-02 -0.413789D-01 19 -0.326528D-01 -0.291317D-02 -0.197797D+00 0.679724D-01 0.226403D-02 20 -0.107523D-01 -0.480158D-01 0.311324D-02 -0.113930D-01 -0.123276D-01 21 0.104199D-01 0.317508D-02 0.153352D-01 0.173861D-01 -0.202955D-02 22 0.331192D-02 -0.659277D-02 0.904662D-02 -0.757540D-04 0.451742D-02 23 0.514232D-02 -0.652886D-02 0.921358D-02 -0.313252D-02 -0.257543D-02 24 0.696987D-01 -0.263141D-02 -0.131754D-01 0.128216D-01 0.183054D-01 25 0.101234D+00 -0.645568D-02 -0.218703D-01 -0.544429D-02 0.299868D-01 26 -0.429546D-02 0.101140D+00 0.135666D-01 -0.308090D-01 -0.408097D-02 27 -0.130691D-01 0.501159D-01 -0.257339D-02 -0.475498D-01 -0.648207D-01 28 -0.192586D-01 0.273936D-01 0.395020D-01 0.293210D-01 0.349619D-01 29 0.235553D-01 0.167055D-01 0.585931D-02 -0.220282D+00 0.148262D-01 30 0.198166D-01 0.230136D-02 0.263155D-01 -0.249133D-01 -0.146521D-01 31 -0.435339D-03 0.184861D-01 -0.203206D-01 0.227260D-01 0.250281D-01 32 -0.449854D-01 -0.456763D-01 -0.212340D-01 -0.407159D-01 0.147703D-01 33 0.175857D-01 0.255678D-01 -0.257256D-01 0.176512D-01 0.156980D-01 34 0.268545D-01 0.183106D-01 0.226877D-01 -0.374117D-01 -0.404045D-01 35 0.162334D-01 0.143298D-01 -0.325167D-01 -0.392296D-01 -0.475521D-01 36 -0.722883D-02 -0.621758D-01 0.411525D-02 -0.870893D-01 -0.566481D-01 37 0.210291D-01 0.520338D-02 0.202443D-01 0.110727D-01 -0.358868D-01 38 0.192203D-01 0.130211D-01 0.144366D-01 0.114983D-01 -0.229599D-01 39 0.224335D-01 0.185743D-01 -0.202448D-01 -0.124620D-01 -0.171275D-01 40 -0.170953D-01 0.133220D-01 -0.293347D-01 0.220962D-01 0.230509D-01 41 0.124436D-01 0.103242D-01 0.156158D-01 0.147740D-01 0.193091D-01 42 0.161391D-01 0.137982D-01 0.149375D-01 0.128542D-01 0.103954D-01 43 -0.267015D-02 -0.504272D-02 0.413924D-02 0.316633D-02 0.845794D-02 44 0.135480D-01 0.149107D-01 0.146255D-01 0.173334D-01 0.205038D-01 45 0.644043D-02 0.118094D-01 0.189537D-02 0.115722D-01 0.157186D-01 46 0.191786D-01 0.182560D-01 0.159334D-01 0.156519D-01 0.110886D-01 47 0.509864D-02 -0.998285D-03 -0.227490D-01 -0.371925D-01 -0.758141D-01 48 0.213421D-01 0.179202D-01 0.159900D-01 0.107961D-01 -0.657292D-02 49 0.119517D-01 0.148019D-01 -0.532446D-02 0.449495D-02 0.601506D-02 50 0.136026D-02 -0.687407D-02 0.849154D-02 0.132156D-02 0.714314D-02 51 0.988834D-02 0.790642D-02 0.128216D-01 0.110241D-01 0.151044D-01 52 0.114599D-01 0.685389D-02 0.135918D-01 0.864061D-02 0.112395D-01 53 -0.445115D-03 -0.180637D-01 0.534654D-02 -0.139095D-01 -0.123697D-01 6 7 8 9 10 6 0.000000D+00 7 -0.358790D+00 0.000000D+00 8 -0.467170D+00 -0.101520D+00 0.000000D+00 9 -0.103479D-01 0.104520D-01 0.902737D-04 0.000000D+00 10 0.440386D-03 0.858453D-02 -0.162445D-02 -0.266370D+00 0.000000D+00 11 -0.645244D-01 0.167710D-01 -0.671608D-01 -0.690788D-02 -0.134482D-01 12 -0.244365D-01 0.145292D-01 -0.155663D-01 -0.452379D-01 -0.193604D+00 13 -0.137922D-01 0.105093D-01 -0.124283D-01 -0.773340D-01 -0.395007D+00 14 0.646405D-02 0.972311D-02 0.763215D-02 -0.115120D+00 -0.616144D+00 15 0.114732D-01 0.136889D-01 0.107512D-01 -0.819080D-03 -0.111641D+00 16 0.113276D-01 0.137833D-01 0.108417D-01 0.502166D-02 -0.599989D-01 17 0.876906D-02 0.151756D-01 0.635476D-02 -0.431139D-02 -0.833546D-01 18 -0.166460D-01 0.104289D-01 -0.251972D-01 -0.162016D-01 -0.145902D+00 19 0.418501D-01 0.240902D-01 0.115864D-01 0.906659D-04 -0.224719D+00 20 0.596712D-02 0.680754D-02 0.109193D-01 -0.371556D+00 -0.449113D-01 21 0.879898D-02 0.829391D-02 0.776390D-02 -0.148302D+00 -0.337838D+00 22 0.898196D-02 0.796664D-02 0.107841D-01 -0.632488D-02 0.125715D-01 23 0.673846D-02 0.584730D-02 0.802796D-02 -0.227376D-01 -0.237247D-01 24 0.264719D-01 0.252061D-01 0.280599D-01 0.407861D-02 0.826788D-03 25 -0.207533D-01 -0.376213D-01 0.194339D-01 0.174349D-01 0.166811D-01 26 -0.139761D-01 -0.283894D-01 0.224474D-01 -0.104650D-01 0.538054D-02 27 0.169530D-01 0.249362D-01 0.247591D-01 -0.618026D-01 -0.510611D-01 28 -0.347109D-01 -0.194237D-01 -0.142762D-01 0.242301D-01 0.196268D-01 29 -0.435293D-01 0.319916D-02 -0.501419D-01 -0.305088D-01 -0.260592D-01 30 -0.107629D-01 0.124628D+00 -0.189279D-01 0.276711D-02 0.778277D-02 31 -0.113922D-01 0.129787D+00 -0.180105D-01 0.199098D-01 0.154526D-01 32 -0.672327D-02 0.120046D+00 0.341396D-01 0.708833D-02 0.998142D-02 33 -0.154204D-01 -0.190978D-01 0.132491D+00 0.196097D-01 0.130918D-01 34 -0.104945D-01 -0.198063D-01 0.128125D+00 0.177524D-03 0.145376D-02 35 -0.109047D-01 0.319830D-01 0.117957D+00 -0.720374D-02 -0.145980D-01 36 0.264576D-02 0.537196D-02 0.134564D-01 0.584606D-01 -0.244623D-01 37 0.131182D-01 0.113029D-01 0.713251D-02 0.914593D-01 -0.294741D-01 38 0.751012D-02 0.147689D-01 0.655457D-03 -0.460186D-01 0.289438D-01 39 -0.338995D-01 0.138394D-01 -0.479421D-01 0.237602D-02 -0.281859D-02 40 0.160503D-01 0.228692D-01 0.118447D-01 0.200419D-01 0.165052D-01 41 0.160868D-01 0.149551D-01 0.152328D-01 0.189166D-01 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0.125742D-01 0.188350D-01 0.972659D-02 53 0.175772D-01 0.608176D-02 0.933948D-02 0.167203D-01 -0.373437D-02 51 52 53 51 0.000000D+00 52 -0.188286D-02 0.000000D+00 53 0.601885D-01 0.509429D-01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.949154D-01 0.000000D+00 3 -0.558881D+00 -0.187846D+00 0.000000D+00 4 -0.210473D+00 -0.152439D+01 -0.273948D-01 0.000000D+00 5 -0.486984D-02 -0.310545D+00 0.168623D+00 -0.932264D+01 0.000000D+00 6 -0.182513D+00 -0.263311D+00 -0.938293D+00 -0.176571D+01 -0.351462D+00 7 -0.964699D-01 -0.739756D-01 -0.174018D+00 -0.223147D+00 0.560798D-01 8 0.229467D-01 0.327830D-01 -0.195218D+00 -0.209222D+00 -0.142734D+00 9 -0.131901D-02 -0.196575D+00 0.722556D-02 -0.376185D+00 -0.127214D+01 10 -0.582933D-02 -0.468098D-01 0.492205D-01 0.485671D-01 -0.297989D+00 11 -0.182754D+00 -0.470090D-01 -0.572253D+00 -0.945407D-01 -0.443080D-01 12 -0.122905D+00 -0.612287D-01 -0.404518D+00 -0.828152D-01 -0.102738D+00 13 -0.419398D-02 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0.543941D+00 -0.365136D+00 -0.150634D+00 0.607461D-01 47 0.178351D+00 0.185712D+00 0.749884D+00 0.190980D+00 0.446622D-01 48 0.363374D-01 -0.220546D+00 0.910770D+00 -0.299037D-01 0.446268D-01 49 0.766273D-01 -0.269345D+00 0.872029D+00 0.151734D+00 0.587224D-01 50 0.120901D+00 0.140810D+00 0.141958D+00 -0.782867D-02 0.194220D+00 51 -0.588650D-01 0.687411D-01 0.124430D+00 -0.791210D-03 -0.996150D-01 52 0.139636D+00 0.143776D+00 0.126975D+00 -0.687743D-01 -0.242398D-01 53 0.137007D+00 0.117157D+00 0.799081D-01 -0.245660D-01 -0.184743D+00 21 22 23 24 25 21 0.000000D+00 22 -0.639289D+00 0.000000D+00 23 0.353496D+00 -0.974840D+00 0.000000D+00 24 0.283841D-01 0.323327D-02 0.407328D-01 0.000000D+00 25 0.358877D-01 0.639264D-01 0.699457D-01 0.105443D+01 0.000000D+00 26 0.145573D-01 -0.125700D-01 -0.291520D-01 0.941195D+00 -0.926781D+00 27 -0.115840D-01 -0.154527D+00 -0.136263D+00 -0.114809D+01 0.110444D+01 28 0.419870D-01 0.110786D+00 0.112486D+00 0.229167D+00 -0.741037D+00 29 0.526008D-02 0.122109D+00 0.660175D-01 0.940407D+00 0.965957D+00 30 0.130716D-01 0.545525D-01 0.263713D-01 0.113238D+01 0.548486D+00 31 0.301055D-01 0.876813D-01 0.801955D-01 0.755812D+00 -0.597570D+00 32 0.190411D-01 0.336655D-01 0.242096D-01 0.519362D+00 -0.270678D+01 33 0.308418D-01 0.102753D+00 0.926875D-01 0.781556D+00 0.387397D+00 34 0.121636D-01 0.770523D-01 0.449054D-01 0.105208D+01 0.808950D+00 35 0.128991D-01 0.797258D-01 0.589109D-01 0.710532D+00 0.880454D+00 36 -0.988527D-01 -0.200748D+00 -0.334808D+00 -0.134968D+00 0.321383D+00 37 -0.153096D+00 0.353151D-01 -0.174663D+00 0.719549D+00 0.750913D+00 38 0.156468D-01 0.131346D+00 0.482074D-01 0.663382D+00 0.793255D+00 39 0.337045D-01 0.121464D+00 0.110799D+00 0.884031D+00 0.114135D+01 40 0.440979D-01 0.100279D+00 0.117722D+00 -0.141714D+01 0.503565D+00 41 -0.174656D+00 -0.300427D+00 -0.693024D-01 0.269224D+00 0.506829D+00 42 -0.378490D-02 0.863472D-01 0.960460D-01 0.484042D+00 0.611788D+00 43 0.124940D-01 -0.623139D-01 0.984638D-01 -0.415209D+00 0.294034D+00 44 0.509399D-01 0.893509D-01 0.145293D+00 0.281642D+00 0.549558D+00 45 0.515383D-01 0.138095D+00 0.165955D+00 -0.755509D-02 0.520430D+00 46 0.119779D-01 0.127694D+00 0.120036D+00 0.579809D+00 0.729030D+00 47 0.217814D-01 0.118032D+00 0.807062D-01 0.431501D+00 0.584074D+00 48 0.102691D-01 0.111184D+00 0.748036D-01 0.708655D+00 0.793608D+00 49 0.477539D-01 0.144128D+00 0.141214D+00 0.382273D+00 0.647433D+00 50 0.511729D-02 0.446839D+00 0.953972D-02 -0.555772D-01 0.151411D+00 51 -0.162355D+00 0.392716D+00 -0.109235D+00 0.200592D+00 0.407627D+00 52 0.188795D+00 0.210614D-01 0.449371D+00 0.348504D+00 0.391625D+00 53 -0.175799D+00 -0.113517D+00 0.367914D+00 0.278468D-01 0.119241D+00 26 27 28 29 30 26 0.000000D+00 27 0.957695D+00 0.000000D+00 28 0.101700D+01 0.120243D+01 0.000000D+00 29 0.898892D+00 0.781793D+00 0.777863D+00 0.000000D+00 30 -0.361583D+00 0.787967D+00 0.979923D+00 -0.470365D+00 0.000000D+00 31 0.541424D+00 0.105943D+01 -0.137221D+01 0.605386D+00 0.175774D+01 32 -0.234452D+01 0.502214D+00 -0.132617D+00 0.609448D+00 0.149449D+01 33 0.847073D+00 0.963634D+00 -0.125032D+01 0.489846D+00 0.128619D+00 34 0.474373D+00 0.775436D+00 0.961796D+00 -0.212080D+01 -0.157924D+01 35 0.891359D+00 0.521684D+00 -0.185005D-01 -0.227443D+01 0.943109D+00 36 -0.115124D+01 -0.365603D+01 0.743856D+00 0.137330D+01 0.255667D-01 37 0.265859D+00 0.131773D+00 0.880858D+00 -0.643889D+00 0.286400D-01 38 0.690322D+00 0.288057D+00 0.736464D+00 -0.962949D+00 0.299125D+00 39 0.111487D+01 0.658629D+00 -0.315198D+00 -0.745025D+00 0.630041D+00 40 0.105272D+01 0.336945D+00 -0.964391D+00 0.768015D+00 0.952539D+00 41 0.472988D+00 0.112560D+00 0.575253D+00 0.674195D+00 0.431672D+00 42 0.583397D+00 0.340793D+00 0.574250D+00 0.229387D+00 0.370562D+00 43 0.278038D+00 -0.714277D+00 0.350825D+00 0.566016D+00 0.406422D+00 44 0.612799D+00 0.343207D+00 0.502218D+00 0.635733D+00 0.478709D+00 45 0.684850D+00 0.252079D+00 0.222291D+00 0.487981D+00 0.491117D+00 46 0.741417D+00 0.491981D+00 0.599924D+00 0.207912D+00 0.464432D+00 47 0.511460D+00 0.365791D-01 0.145496D+00 -0.364023D+01 -0.455101D-01 48 0.738849D+00 0.499506D+00 0.700665D+00 -0.658940D+00 0.383170D+00 49 0.779670D+00 0.479394D+00 0.127788D+00 -0.240537D-02 0.427613D+00 50 -0.160291D+00 -0.565894D+00 0.392696D+00 0.516138D+00 0.181820D+00 51 0.362924D+00 0.106804D+00 0.484540D+00 0.597207D+00 0.353766D+00 52 0.212561D+00 0.136630D+00 0.496436D+00 0.450656D+00 0.220319D+00 53 -0.532216D+00 -0.990900D+00 0.374709D+00 0.883852D-01 -0.885726D-01 31 32 33 34 35 31 0.000000D+00 32 0.157334D+01 0.000000D+00 33 -0.150879D+01 0.100997D+01 0.000000D+00 34 0.108768D+00 0.966370D+00 0.166707D+01 0.000000D+00 35 0.945101D+00 0.132153D+01 0.138667D+01 0.142044D+01 0.000000D+00 36 0.571888D+00 -0.767982D-01 0.722103D+00 0.347601D+00 0.404881D+00 37 0.611974D+00 0.356567D+00 0.626389D+00 -0.725607D-01 0.798076D-01 38 0.544555D+00 0.524277D+00 0.427290D+00 -0.122950D-01 -0.360306D+00 39 0.224391D+00 0.785951D+00 -0.912050D+00 0.264932D+00 -0.337873D+01 40 0.418008D+00 0.667213D+00 0.226187D+00 0.979395D+00 0.154582D+00 41 0.475028D+00 0.407784D+00 0.512976D+00 0.471084D+00 0.423491D+00 42 0.451235D+00 0.444606D+00 0.401903D+00 0.281580D+00 0.128645D+00 43 0.378349D+00 0.281616D+00 0.413336D+00 0.460469D+00 0.257752D+00 44 0.452782D+00 0.461389D+00 0.442418D+00 0.480382D+00 0.322437D+00 45 0.374985D+00 0.465403D+00 0.228018D+00 0.418825D+00 -0.178609D+00 46 0.487704D+00 0.555122D+00 0.382315D+00 0.339897D+00 -0.262363D-01 47 0.220110D+00 0.392109D+00 -0.214054D+00 -0.103645D+01 -0.393693D+01 48 0.524224D+00 0.611819D+00 0.425950D+00 0.108076D+00 -0.373236D+00 49 0.325181D+00 0.561810D+00 -0.824897D-01 0.160246D+00 -0.145834D+01 50 0.303115D+00 0.591834D-01 0.386571D+00 0.304259D+00 0.346899D+00 51 0.417042D+00 0.310454D+00 0.440648D+00 0.387893D+00 0.367625D+00 52 0.375582D+00 0.233301D+00 0.412236D+00 0.273640D+00 0.338191D+00 53 0.225657D+00 -0.108512D+00 0.301732D+00 0.406635D-01 0.153780D+00 36 37 38 39 40 36 0.000000D+00 37 0.493941D+00 0.000000D+00 38 0.994796D+00 -0.156815D+01 0.000000D+00 39 0.539050D+00 0.532969D+00 0.221918D+00 0.000000D+00 40 0.631502D+00 0.937672D+00 0.825664D+00 0.593750D+00 0.000000D+00 41 0.510090D+00 0.693268D+00 0.705656D+00 0.630520D+00 0.530391D+00 42 0.606731D+00 0.130794D+00 -0.193087D+01 0.388113D+00 0.552506D+00 43 -0.380538D-01 0.697911D+00 0.713681D+00 0.319356D+00 -0.201845D+00 44 0.744847D+00 0.810863D+00 0.576992D+00 0.435186D+00 0.257133D+00 45 0.738205D+00 0.921719D+00 0.836489D+00 -0.865643D+00 -0.104610D+01 46 0.749182D+00 0.408017D+00 -0.148872D+01 0.821089D-01 0.453437D+00 47 0.401157D+00 -0.410891D+00 -0.108521D+01 -0.238367D+01 0.400029D+00 48 0.736562D+00 -0.190886D+00 -0.266666D+01 0.286108D+00 0.824017D+00 49 0.903430D+00 0.771760D+00 0.575907D+00 -0.284125D+01 -0.483832D+00 50 -0.387799D+00 0.376379D+00 0.836513D+00 0.494748D+00 0.376103D+00 51 0.380024D+00 0.581847D+00 0.566444D+00 0.499812D+00 0.410713D+00 52 0.176711D+00 0.161113D+00 0.591412D+00 0.510457D+00 0.526708D+00 53 -0.233855D+01 -0.127161D+01 0.134003D+00 0.369883D+00 0.412982D+00 41 42 43 44 45 41 0.000000D+00 42 0.102269D+01 0.000000D+00 43 -0.310325D+00 0.169902D+01 0.000000D+00 44 -0.333798D+00 -0.236111D+00 0.115945D+01 0.000000D+00 45 0.108797D+01 0.796348D+00 -0.455732D+00 -0.265489D+00 0.000000D+00 46 0.719812D+00 -0.201411D+01 0.165288D+01 -0.511272D+00 0.892514D+00 47 0.817891D+00 0.305671D+00 0.777642D+00 0.877014D+00 0.765769D+00 48 0.531954D+00 -0.917217D+00 0.767874D+00 0.356990D+00 0.339265D+00 49 0.780982D+00 0.244098D+00 0.496417D+00 0.399196D+00 -0.162075D+01 50 0.326839D+00 0.922593D+00 0.167819D+00 0.580489D+00 0.601757D+00 51 -0.231557D+01 0.476170D-01 -0.448202D+00 0.179446D-02 0.468322D+00 52 0.614407D-01 0.489044D+00 0.545563D+00 0.568418D+00 0.679369D+00 53 0.690763D+00 0.788286D+00 0.453045D+00 0.738399D+00 0.639904D+00 46 47 48 49 50 46 0.000000D+00 47 0.761747D+00 0.000000D+00 48 -0.216571D+01 0.107251D+01 0.000000D+00 49 -0.935595D+00 0.121563D+01 0.132101D+01 0.000000D+00 50 0.684883D+00 0.505077D+00 0.553843D+00 0.591239D+00 0.000000D+00 51 0.374119D+00 0.529437D+00 0.391200D+00 0.529985D+00 0.161149D+01 52 0.522277D+00 0.453584D+00 0.392314D+00 0.587650D+00 0.303469D+00 53 0.548407D+00 0.189751D+00 0.291391D+00 0.521673D+00 -0.116512D+00 51 52 53 51 0.000000D+00 52 -0.587451D-01 0.000000D+00 53 0.187788D+01 0.158942D+01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.147567D+00 0.000000D+00 3 0.158921D+00 0.529161D-01 0.000000D+00 4 0.607101D-01 0.178725D+00 0.947517D-01 0.000000D+00 5 -0.119532D-01 0.241836D-01 0.962502D-02 0.173740D+00 0.000000D+00 6 0.568814D-01 0.513810D-01 0.185726D+00 0.200574D+00 0.375840D-01 7 0.284184D-01 0.255727D-01 0.310248D-01 0.454948D-01 -0.546845D-02 8 -0.217367D-01 -0.215066D-01 0.366585D-01 0.348055D-01 0.368112D-01 9 -0.678024D-03 0.448977D-01 -0.287414D-03 0.391455D-01 0.158270D+00 10 0.314795D-02 0.285929D-01 0.507916D-02 0.322054D-01 0.631739D-01 11 0.457298D-01 0.262269D-01 0.165786D+00 0.640093D-01 0.342497D-01 12 0.491201D-01 0.613555D-01 0.590041D-01 0.879064D-01 0.734828D-01 13 0.240136D-02 0.209883D-01 0.132099D-01 0.440014D-01 0.689813D-01 14 -0.665541D-03 0.174975D-01 -0.476076D-02 0.111526D-01 0.128643D-01 15 -0.125659D-01 -0.823593D-02 -0.145379D-01 -0.108305D-01 -0.113024D-01 16 -0.734629D-02 -0.475330D-02 -0.107980D-01 -0.862650D-02 -0.107063D-01 17 -0.109933D-01 -0.896534D-02 -0.848549D-02 -0.644310D-02 -0.455902D-02 18 -0.111116D-01 -0.566501D-02 0.994798D-02 0.217741D-01 0.487331D-01 19 0.507451D-01 0.516829D-01 0.194527D-01 0.262999D-01 0.875536D-02 20 0.125915D-01 0.342624D-01 -0.930855D-03 0.160453D-01 0.867088D-02 21 -0.132642D-01 -0.288306D-02 -0.143223D-01 -0.470621D-02 0.369577D-04 22 -0.850388D-02 0.815593D-03 -0.149780D-01 -0.781610D-02 -0.129630D-01 23 -0.776318D-02 0.601115D-02 -0.126454D-01 -0.447945D-03 -0.187798D-02 24 0.144160D+00 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-0.491599D+00 -0.119882D+00 0.462058D+00 49 -0.372571D+00 -0.651032D+00 0.993760D-01 -0.186727D+00 0.171459D+01 50 -0.378352D+00 -0.905305D-01 -0.485997D+00 -0.392958D+00 -0.457349D+00 51 -0.528200D+00 -0.412291D+00 -0.558980D+00 -0.504671D+00 -0.488141D+00 52 -0.462133D+00 -0.295293D+00 -0.513301D+00 -0.353615D+00 -0.441523D+00 53 -0.257396D+00 0.144277D+00 -0.355606D+00 -0.423762D-01 -0.188644D+00 36 37 38 39 40 36 0.000000D+00 37 -0.110605D+00 0.000000D+00 38 -0.104317D+01 0.204457D+01 0.000000D+00 39 -0.610197D+00 -0.602115D+00 -0.205329D+00 0.000000D+00 40 -0.725229D+00 -0.108516D+01 -0.937567D+00 -0.432109D+00 0.000000D+00 41 -0.751912D+00 -0.928972D+00 -0.792359D+00 -0.743904D+00 -0.630785D+00 42 -0.765660D+00 -0.193804D+00 0.245139D+01 -0.427987D+00 -0.634243D+00 43 -0.609706D-01 -0.860374D+00 -0.805866D+00 -0.368140D+00 0.247075D+00 44 -0.925385D+00 -0.971783D+00 -0.641645D+00 -0.499151D+00 -0.297782D+00 45 -0.866898D+00 -0.106261D+01 -0.927285D+00 0.102117D+01 0.124429D+01 46 -0.866111D+00 -0.456100D+00 0.183375D+01 -0.809558D-01 -0.527241D+00 47 -0.418031D+00 0.506474D+00 0.130769D+01 0.280880D+01 -0.460044D+00 48 -0.818047D+00 0.263027D+00 0.327887D+01 -0.299691D+00 -0.954946D+00 49 -0.102837D+01 -0.878979D+00 -0.611770D+00 0.337710D+01 0.578074D+00 50 0.345560D+00 -0.542441D+00 -0.117555D+01 -0.652590D+00 -0.513642D+00 51 -0.656204D+00 -0.855238D+00 -0.845641D+00 -0.656192D+00 -0.552865D+00 52 -0.257571D+00 -0.306826D+00 -0.963485D+00 -0.657266D+00 -0.675646D+00 53 0.298908D+01 0.160711D+01 -0.319520D+00 -0.464811D+00 -0.523325D+00 41 42 43 44 45 41 0.000000D+00 42 -0.719016D+00 0.000000D+00 43 0.526043D+00 -0.191683D+01 0.000000D+00 44 0.494851D+00 0.366297D+00 -0.101651D+01 0.000000D+00 45 -0.119978D+01 -0.893186D+00 0.590243D+00 0.315848D+00 0.000000D+00 46 -0.783957D+00 0.247101D+01 -0.191949D+01 0.632563D+00 -0.799823D+00 47 -0.962481D+00 -0.326826D+00 -0.892467D+00 -0.100631D+01 -0.897849D+00 48 -0.601903D+00 0.113639D+01 -0.866844D+00 -0.391344D+00 -0.396773D+00 49 -0.895482D+00 -0.244760D+00 -0.549227D+00 -0.435623D+00 0.191822D+01 50 -0.437440D+00 -0.122672D+01 -0.394107D+00 -0.773613D+00 -0.810884D+00 51 0.299686D+01 -0.444886D-01 0.480085D+00 0.102331D-01 -0.603709D+00 52 -0.154771D+00 -0.791347D+00 -0.775642D+00 -0.750127D+00 -0.884644D+00 53 -0.989911D+00 -0.117662D+01 -0.724581D+00 -0.982889D+00 -0.836748D+00 46 47 48 49 50 46 0.000000D+00 47 -0.865926D+00 0.000000D+00 48 0.260555D+01 -0.100764D+01 0.000000D+00 49 0.110440D+01 -0.119025D+01 -0.130348D+01 0.000000D+00 50 -0.908921D+00 -0.675342D+00 -0.738477D+00 -0.768996D+00 0.000000D+00 51 -0.483134D+00 -0.702462D+00 -0.529976D+00 -0.680387D+00 -0.137033D+01 52 -0.722878D+00 -0.612234D+00 -0.560096D+00 -0.760080D+00 -0.176752D+00 53 -0.746984D+00 -0.252792D+00 -0.404623D+00 -0.656962D+00 0.370464D+00 51 52 53 51 0.000000D+00 52 0.297777D+00 0.000000D+00 53 -0.214254D+01 -0.134288D+01 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.163596D+02 0.000000D+00 3 0.169705D+02 0.302355D+00 0.000000D+00 4 0.659062D-01 0.217922D+02 0.144106D+01 0.000000D+00 5 0.181466D+01 0.156330D+01 0.167643D+01 0.380048D+02 0.000000D+00 6 0.958314D+00 0.340250D+01 0.160779D+02 0.194716D+02 0.968632D+00 7 0.759467D+00 0.318613D+00 0.758926D-01 -0.636077D+00 0.104364D+01 8 0.150957D+01 0.958828D+00 0.254706D+00 0.110331D+00 0.141604D+01 9 -0.129587D+00 0.137497D+01 -0.317059D+00 0.250035D+00 0.204430D+02 10 0.251478D+00 -0.391872D+00 0.459595D+00 0.160168D+01 -0.898003D+00 11 -0.739884D+00 0.221395D+00 0.195704D+02 0.247933D+00 0.192109D+00 12 0.434427D+00 -0.120972D-01 -0.935906D+00 0.418036D-01 0.145089D+00 13 -0.398722D-01 0.103175D-01 0.247929D+00 -0.114290D-01 0.746853D+00 14 0.137020D-01 -0.294695D-03 -0.143898D-01 -0.292037D-01 0.180406D+01 15 0.264444D-01 0.544925D-02 0.466651D-01 0.937082D-01 0.515532D-01 16 -0.357805D-02 -0.577649D-04 -0.973339D-02 -0.237355D-02 -0.282777D-02 17 0.317670D-01 0.519075D-02 -0.110771D+00 0.171157D-01 -0.374768D-01 18 0.185031D-01 -0.316168D-01 0.200591D+00 0.218920D+00 0.299526D+00 19 0.916813D+00 0.103903D+01 0.103441D-01 0.132459D+00 0.152250D+00 20 -0.288155D-01 0.171460D+01 0.131001D-01 0.970683D-01 0.104707D+00 21 0.236213D-02 -0.169073D-01 -0.629839D-02 0.119993D+00 0.604537D-01 22 -0.802582D-02 0.226366D-01 -0.781963D-02 -0.773178D-02 0.505897D-03 23 -0.244009D-02 -0.399084D-02 -0.474715D-02 -0.925048D-02 0.154522D-01 24 0.182273D+02 -0.119896D+00 -0.312458D+00 0.451829D+00 0.242356D-02 25 0.165052D+02 -0.483114D+00 -0.230638D+00 0.848626D-01 0.127835D-01 26 -0.577601D+00 0.170315D+02 0.300336D+00 -0.911027D+00 0.571157D+00 27 -0.347671D+00 0.182593D+02 0.755459D-01 -0.430044D+00 0.451453D+00 28 -0.330391D+00 0.958449D+00 0.175382D+02 0.865302D+00 0.162839D+00 29 -0.784859D-01 0.100216D+01 -0.148018D+00 0.202024D+00 0.204444D+02 30 0.554058D-01 -0.225541D-01 0.119969D+01 0.226709D+00 -0.284226D-01 31 -0.397964D-01 0.128398D-01 0.276415D+00 0.100861D+01 0.660549D-01 32 0.417281D-01 0.181795D-01 0.143671D+00 0.249106D+00 -0.226872D-01 33 -0.251141D-01 0.533456D-01 0.243198D+00 0.103739D+01 0.920942D-01 34 0.984100D-01 -0.280341D-01 0.110852D+01 0.127231D+00 0.833543D-02 35 -0.243320D-01 -0.312649D-01 0.164086D+00 0.115432D+00 0.223479D-01 36 0.157322D-01 0.604749D-02 0.660973D-01 0.803781D+00 -0.856293D+00 37 0.695410D-01 0.214815D-01 0.114541D+00 0.915876D+00 -0.100746D+01 38 -0.105025D-01 0.161696D-01 -0.147827D-01 -0.462266D-01 0.588289D-01 39 0.104047D+01 -0.326865D-01 -0.474841D+00 -0.108232D-01 0.177843D-01 40 0.201691D+00 -0.285388D-01 -0.709264D+00 -0.193678D-01 0.653541D-01 41 -0.281242D-02 -0.650797D-02 0.362746D-02 0.501079D-02 0.748791D-01 42 -0.433173D-02 0.328669D-03 -0.341069D-02 -0.276151D-02 0.876161D-04 43 -0.262738D-03 -0.204797D-03 -0.133797D-02 0.911871D-04 -0.337795D-02 44 -0.329771D-02 -0.354366D-02 -0.553106D-02 0.242855D-03 -0.250680D-02 45 -0.207891D-02 -0.286137D-02 -0.848097D-03 0.255625D-02 0.110750D-01 46 0.214029D-02 -0.608467D-02 -0.191380D-01 0.546192D-02 0.276669D-02 47 -0.203229D-02 -0.483802D-02 0.185518D-02 0.421051D-01 0.149550D-01 48 -0.185006D-02 -0.510772D-02 0.107775D-02 0.244869D-02 -0.104905D-01 49 0.168276D-01 -0.471870D-02 0.339663D-02 0.213322D-01 0.518591D-02 50 -0.148061D-02 -0.778321D-03 -0.369390D-02 -0.444466D-02 -0.590912D-02 51 -0.364186D-02 0.231416D-01 -0.421175D-02 -0.388399D-02 -0.542194D-02 52 -0.366528D-02 -0.298776D-02 -0.317742D-02 -0.487904D-02 -0.570812D-02 53 0.176926D-03 0.338159D-02 -0.175923D-02 0.102067D-02 0.300973D-02 6 7 8 9 10 6 0.000000D+00 7 0.190547D+02 0.000000D+00 8 0.204106D+02 0.149669D+01 0.000000D+00 9 0.166252D+01 -0.283269D+00 0.471373D-02 0.000000D+00 10 -0.389420D+00 0.558504D+00 0.165970D-01 0.209419D+02 0.000000D+00 11 0.193649D-01 0.119308D+01 0.963283D+00 -0.580549D-01 0.378114D+00 12 -0.165698D-01 -0.270267D-02 -0.289503D-02 0.439961D+00 -0.388215D+00 13 -0.251348D-02 -0.204117D-01 -0.113166D-01 0.283460D+00 0.192863D+02 14 0.475946D-01 -0.373368D-02 0.336135D-02 0.466914D-01 0.180681D+02 15 -0.154905D-02 0.173821D-01 -0.182714D-02 0.659087D+00 0.926279D+00 16 -0.361870D-02 -0.358842D-02 0.923374D-02 -0.123494D+00 0.123861D+01 17 0.171398D-02 -0.250500D-01 0.416172D-01 0.132865D+01 -0.405520D+00 18 0.839441D-03 0.147979D+00 0.128018D+00 -0.441595D-01 0.129614D+00 19 0.218545D+00 0.133928D+00 -0.208260D-02 -0.204545D-01 0.157104D+00 20 0.134829D+00 -0.152050D-01 0.347173D-02 0.287697D+01 0.646148D+01 21 -0.106496D-02 0.327671D-01 -0.741711D-03 0.813828D+00 0.375609D+01 22 0.657055D-02 -0.344819D-02 -0.531904D-02 -0.612271D-01 0.389633D+00 23 -0.107964D-02 -0.311549D-02 -0.357661D-02 -0.141126D+00 0.861926D+00 24 0.768447D+00 0.718387D-01 0.881164D-01 -0.605616D-02 -0.658999D-02 25 0.333127D-01 0.825091D-01 -0.468650D-01 0.333913D-01 -0.921353D-02 26 0.560628D-01 -0.966677D-01 -0.470315D-01 -0.163581D+00 0.318901D+00 27 0.759646D+00 -0.614403D-01 0.332792D-01 0.808312D-02 0.119221D+00 28 -0.304217D+00 0.269844D+00 0.111668D+00 0.663708D-01 0.462586D-01 29 0.627903D+00 -0.150138D+00 0.464167D-01 0.557190D+00 0.125083D+00 30 -0.272106D+00 0.172603D+02 0.423207D+00 0.168668D-01 -0.919730D-02 31 -0.403113D+00 0.164754D+02 0.273414D+00 0.222870D-01 0.227986D-01 32 -0.271905D+00 0.166257D+02 0.142478D+01 0.362845D-02 -0.876969D-02 33 -0.326787D+00 0.392050D+00 0.167549D+02 -0.109220D-01 -0.352134D-02 34 -0.392676D+00 0.298752D+00 0.168075D+02 0.234301D-02 -0.131508D-02 35 -0.335946D+00 0.137801D+01 0.165001D+02 0.550194D-02 -0.115560D-02 36 -0.672101D-01 0.274102D-01 0.311079D-01 0.167777D+02 -0.531278D+00 37 -0.690132D-01 0.164244D+00 -0.207006D-02 0.171497D+02 -0.264403D+00 38 0.691153D-02 -0.855188D-02 -0.196746D-03 -0.936739D+00 0.156480D+02 39 0.349393D+00 -0.447103D-01 0.389166D-01 0.117635D-02 -0.113588D-01 40 0.936613D+00 -0.355497D-01 0.265340D-01 0.589644D-02 -0.538162D-01 41 -0.335684D-02 -0.185962D-02 -0.272740D-02 0.202128D+00 0.762002D+00 42 -0.292785D-02 -0.244159D-02 -0.114996D-02 -0.115433D-01 0.150127D+00 43 -0.199228D-02 -0.915503D-03 -0.214317D-02 0.117424D-01 -0.872739D-02 44 -0.188092D-02 -0.377432D-02 -0.128331D-02 0.612308D-01 -0.713020D-01 45 -0.791676D-03 -0.855615D-03 -0.133019D-02 0.122178D+00 0.773406D+00 46 -0.993185D-03 -0.968756D-03 0.817748D-03 -0.297347D-01 0.301083D-01 47 0.687879D-03 0.981659D-02 0.625546D-01 -0.406847D-02 0.127812D+00 48 -0.187582D-02 -0.344230D-02 0.221771D-01 -0.728430D-02 0.435040D+00 49 -0.422487D-02 0.990312D-03 -0.432414D-02 -0.191826D-01 0.134839D+01 50 -0.355429D-02 -0.159265D-02 -0.311373D-02 -0.853847D-02 -0.456885D-01 51 -0.373332D-02 -0.338572D-02 -0.356456D-02 0.807882D-01 -0.260032D-02 52 -0.319596D-02 -0.244855D-02 -0.336421D-02 -0.149109D-01 0.338143D-01 53 0.545032D-03 0.313787D-03 -0.109539D-02 0.139243D-01 0.105051D-01 11 12 13 14 15 11 0.000000D+00 12 0.211103D+02 0.000000D+00 13 0.647214D+01 0.202790D+02 0.000000D+00 14 0.290547D-01 -0.309347D-01 -0.332694D+00 0.000000D+00 15 -0.225553D-01 -0.166902D-01 0.605064D+00 0.187625D+02 0.000000D+00 16 0.413701D-01 -0.161405D-01 -0.649507D+00 -0.556451D+00 0.159786D+02 17 0.610538D-01 -0.579899D+00 0.167503D+02 0.123764D+01 -0.489080D+00 18 -0.885359D-01 0.980180D+00 0.189832D+02 0.185918D+01 -0.147895D+00 19 0.142898D+01 -0.315053D+02 0.164939D+01 -0.757214D-01 -0.156153D-01 20 0.376338D+00 0.193894D+00 -0.510693D+00 -0.339675D+02 0.310628D+01 21 0.143925D+00 0.295003D+00 0.174911D+01 -0.299852D+02 0.783161D+01 22 0.438698D-01 -0.250251D-01 -0.234412D-01 0.431651D+00 -0.127286D+00 23 0.789148D-02 0.157968D-01 0.342892D-01 0.397661D+00 -0.733982D-01 24 0.522614D+00 -0.325032D-01 -0.567938D-03 -0.685195D-03 -0.315723D-02 25 0.103826D+01 -0.287433D-01 -0.438015D-02 -0.230725D-02 -0.418952D-02 26 -0.106615D+00 -0.447284D-03 -0.931183D-02 0.635538D-02 0.125349D-01 27 -0.357459D-01 0.675840D-01 0.348669D-02 -0.174233D-02 -0.386283D-02 28 0.424317D-01 0.120306D+01 0.200688D+00 -0.467656D-02 0.314394D-02 29 -0.266024D-01 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-0.105752D-02 -0.674471D-03 0.646225D-02 33 -0.247293D-02 -0.417031D-02 -0.335292D-02 -0.229417D-02 -0.112606D-02 34 -0.114733D-02 -0.386564D-02 -0.232756D-02 0.259886D-01 -0.480585D-02 35 -0.416265D-03 -0.456912D-02 -0.335046D-02 -0.371696D-02 -0.414084D-02 36 -0.384637D-01 -0.211602D-02 0.307477D-01 0.428608D-02 -0.617323D-03 37 -0.231947D-01 0.622966D-02 0.187104D-01 -0.578576D-02 -0.378368D-02 38 0.933425D+00 0.667212D-01 -0.253015D-01 -0.347203D-02 -0.372887D-02 39 -0.154040D-02 -0.367583D-02 -0.612155D-02 -0.753980D-03 0.409712D-01 40 -0.403893D-02 -0.239281D-02 -0.572885D-02 -0.882956D-03 -0.125091D-01 41 0.164617D+00 0.884867D-02 -0.156525D-01 -0.299954D-02 -0.403257D-02 42 0.817064D+00 -0.132531D-01 0.220293D-01 -0.325421D-02 -0.379080D-02 43 -0.159030D-01 0.730640D-02 -0.164339D-01 0.264251D-02 -0.192534D-02 44 0.464102D-01 -0.431495D-02 -0.353421D-02 -0.188374D-02 -0.350359D-02 45 0.149914D+00 -0.848008D-02 -0.983203D-02 -0.861048D-04 -0.313223D-02 46 0.408968D-01 -0.104462D-01 -0.782958D-02 -0.344783D-02 -0.412417D-02 47 0.211190D-02 -0.585716D-02 -0.566777D-02 -0.281744D-02 -0.349415D-02 48 0.694337D-02 -0.732035D-02 -0.390871D-02 -0.454998D-02 -0.420092D-02 49 0.360047D-01 -0.123762D-02 0.865738D-03 -0.244062D-02 -0.241843D-02 50 0.116690D+01 0.190725D+02 -0.162350D+00 -0.170518D-02 -0.184755D-02 51 0.238800D+00 0.192815D+02 -0.316916D+00 -0.391803D-02 -0.393532D-02 52 0.368038D+01 -0.234651D+00 0.187196D+02 -0.374015D-02 -0.318417D-02 53 0.622001D+00 -0.352266D+00 0.193002D+02 -0.102807D-02 -0.566283D-03 26 27 28 29 30 26 0.000000D+00 27 -0.548355D+00 0.000000D+00 28 0.158866D-01 -0.389895D-01 0.000000D+00 29 -0.112427D+00 -0.573881D-01 -0.209064D-01 0.000000D+00 30 0.435303D-02 -0.112312D-02 -0.168164D-01 0.806326D-02 0.000000D+00 31 -0.451323D-02 -0.133321D-01 0.322043D-02 -0.366600D-02 -0.449925D+00 32 0.121049D-01 0.742596D-04 -0.738958D-02 -0.297312D-02 -0.501850D+00 33 -0.421666D-02 0.202011D-01 0.204810D-02 -0.603593D-02 -0.105403D-01 34 -0.947241D-03 0.924553D-04 -0.178264D-01 0.591502D-02 0.785376D-02 35 -0.133888D-02 -0.404821D-02 -0.425818D-02 0.113957D-01 0.108666D-01 36 0.359320D-01 0.215815D-01 0.486976D-02 0.415058D+00 0.340206D-03 37 0.513502D-01 0.812857D-02 0.287942D-02 0.238617D+00 -0.109250D-02 38 -0.104850D-01 -0.302234D-02 -0.486413D-02 0.543335D-03 -0.724790D-03 39 -0.110899D-01 -0.213148D-02 0.546166D-01 0.490335D-02 0.277004D-02 40 -0.692071D-02 -0.316866D-02 0.265596D+00 -0.435345D-02 0.124665D-01 41 -0.311312D-02 -0.469073D-02 -0.251063D-02 -0.506116D-02 -0.330424D-02 42 -0.467200D-02 -0.400719D-02 -0.310339D-02 -0.106117D-02 -0.225909D-02 43 -0.262061D-02 0.264036D-02 -0.228673D-02 -0.327839D-02 -0.248046D-02 44 -0.440434D-02 -0.323984D-02 -0.323803D-02 -0.344006D-02 -0.275969D-02 45 -0.309259D-02 -0.294456D-03 0.607186D-03 -0.203824D-02 -0.248733D-02 46 -0.322117D-02 -0.207331D-02 -0.681106D-03 0.345619D-03 -0.243578D-02 47 0.172134D-02 0.775018D-03 -0.902395D-03 0.234135D-02 0.382272D-03 48 -0.228649D-02 -0.271456D-02 -0.404859D-02 0.250356D-02 -0.190790D-02 49 -0.211562D-02 -0.115763D-02 0.884005D-03 0.109588D-01 -0.215182D-02 50 0.620468D-04 -0.544689D-03 -0.354432D-02 -0.510600D-02 -0.180668D-02 51 -0.541354D-02 -0.960127D-02 -0.445618D-02 -0.429487D-02 -0.341597D-02 52 -0.222893D-02 -0.349676D-02 -0.369217D-02 -0.450053D-02 -0.193072D-02 53 0.430448D-02 0.640810D-02 -0.239132D-02 0.287689D-03 0.980039D-03 31 32 33 34 35 31 0.000000D+00 32 -0.460323D+00 0.000000D+00 33 0.744718D-02 0.695180D-02 0.000000D+00 34 -0.759061D-02 0.777189D-02 -0.474022D+00 0.000000D+00 35 0.870183D-02 0.189705D+00 -0.489815D+00 -0.456259D+00 0.000000D+00 36 -0.135059D-02 0.141925D-02 0.761786D-02 0.360370D-02 0.152599D-02 37 0.154760D-01 -0.214540D-02 -0.211574D-02 0.168641D-02 0.196619D-02 38 -0.282482D-02 -0.220175D-02 -0.156903D-02 0.111847D-02 0.341358D-02 39 0.162614D-04 -0.369392D-02 0.698199D-02 -0.470834D-02 0.341118D-02 40 -0.342843D-03 -0.100264D-02 0.238457D-02 -0.795709D-02 -0.190068D-02 41 -0.325420D-02 -0.329012D-02 -0.329458D-02 -0.324809D-02 -0.265534D-02 42 -0.255874D-02 -0.280207D-02 -0.200292D-02 -0.141845D-02 -0.290846D-04 43 -0.207118D-02 -0.177056D-02 -0.217637D-02 -0.258124D-02 -0.113861D-02 44 -0.248434D-02 -0.268889D-02 -0.227146D-02 -0.259066D-02 -0.144580D-02 45 -0.169446D-02 -0.238318D-02 -0.983894D-03 -0.197769D-02 0.157312D-02 46 -0.230154D-02 -0.291800D-02 -0.169828D-02 -0.141492D-02 0.147081D-02 47 -0.648559D-03 -0.227989D-02 -0.179011D-02 0.649801D-02 0.834981D-02 48 -0.250455D-02 -0.298143D-02 -0.210124D-02 -0.167359D-03 0.223309D-03 49 -0.667186D-03 -0.294078D-02 0.209865D-03 -0.237635D-03 0.982457D-02 50 -0.237896D-02 -0.101861D-02 -0.317646D-02 -0.284762D-02 -0.355079D-02 51 -0.351233D-02 -0.325466D-02 -0.361224D-02 -0.369814D-02 -0.386235D-02 52 -0.279921D-02 -0.200476D-02 -0.323631D-02 -0.256718D-02 -0.331615D-02 53 -0.100899D-02 0.112732D-02 -0.170750D-02 -0.349361D-04 -0.109729D-02 36 37 38 39 40 36 0.000000D+00 37 -0.542914D+00 0.000000D+00 38 0.340663D+00 0.399728D+00 0.000000D+00 39 -0.227717D-02 -0.606472D-03 0.314505D-02 0.000000D+00 40 -0.298951D-02 -0.280015D-03 -0.838324D-02 -0.565238D+00 0.000000D+00 41 -0.666988D-02 -0.104666D-01 -0.100661D-01 -0.366482D-02 -0.297336D-02 42 -0.383897D-02 -0.111071D-02 0.123992D-01 -0.903377D-03 -0.266992D-02 43 -0.291134D-02 -0.554057D-02 -0.102920D-02 -0.485505D-03 0.328960D-02 44 -0.650678D-02 -0.661523D-02 0.833910D-02 -0.160204D-02 0.165946D-02 45 -0.457240D-03 0.676360D-02 -0.202598D-01 0.607268D-02 0.105392D-01 46 -0.243086D-03 -0.113568D-02 0.764402D-02 -0.719421D-03 0.111334D-01 47 -0.216233D-02 0.475080D-02 -0.113308D-02 0.123967D-01 0.229510D-02 48 -0.131321D-02 0.267801D-02 -0.117980D-02 0.977187D-02 -0.132517D-02 49 -0.732205D-02 -0.232246D-02 0.301971D-01 0.167707D-02 0.154812D-02 50 0.194962D-02 -0.591327D-02 0.382547D-01 -0.511178D-02 -0.454644D-02 51 -0.111400D-01 -0.789259D-02 -0.113875D-01 -0.504788D-02 -0.431195D-02 52 -0.147271D-02 -0.566439D-02 0.593857D-03 -0.503244D-02 -0.480811D-02 53 0.187286D-01 0.122023D-01 -0.685680D-02 -0.308746D-02 -0.358024D-02 41 42 43 44 45 41 0.000000D+00 42 -0.479723D+00 0.000000D+00 43 0.105834D+00 0.454805D+00 0.000000D+00 44 0.135509D+00 0.123344D+00 -0.518433D+00 0.000000D+00 45 0.602438D-01 -0.203196D-02 0.134637D+00 0.102598D+00 0.000000D+00 46 -0.448466D-02 0.506535D-02 0.455218D+00 0.159874D+00 -0.518764D+00 47 -0.352908D-02 -0.188207D-03 -0.698522D-02 0.558567D-02 -0.197519D-01 48 -0.290454D-02 0.713764D-02 0.312805D-02 -0.200838D-02 -0.102575D-01 49 -0.421069D-02 -0.848415D-04 -0.242245D-02 -0.100875D-02 0.691572D-02 50 -0.338634D-02 0.126619D-01 -0.787237D-02 -0.740431D-02 -0.597815D-02 51 0.163765D-01 0.111777D-01 0.169139D-03 -0.408129D-03 -0.452809D-02 52 -0.343977D-02 -0.105192D-01 -0.598070D-02 0.204312D-02 -0.587178D-02 53 -0.100702D-01 -0.936999D-02 -0.845744D-02 -0.100203D-01 -0.619553D-02 46 47 48 49 50 46 0.000000D+00 47 0.543711D-01 0.000000D+00 48 0.460878D-02 -0.514651D+00 0.000000D+00 49 0.562279D-02 -0.439160D+00 -0.507881D+00 0.000000D+00 50 -0.742523D-02 -0.553595D-02 -0.560630D-02 -0.485955D-02 0.000000D+00 51 -0.331797D-02 -0.555213D-02 -0.449290D-02 -0.498580D-02 -0.442048D+00 52 -0.646824D-02 -0.512316D-02 -0.526062D-02 -0.323273D-02 0.720537D-01 53 -0.633576D-02 -0.206535D-02 -0.360008D-02 -0.404261D-02 0.135653D+00 51 52 53 51 0.000000D+00 52 0.135038D+00 0.000000D+00 53 0.450574D+00 -0.435331D+00 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.322861D+02 0.000000D+00 3 0.334917D+02 0.596705D+00 0.000000D+00 4 0.130068D+00 0.430074D+02 0.284397D+01 0.000000D+00 5 0.358127D+01 0.308521D+01 0.330848D+01 0.750034D+02 0.000000D+00 6 0.189126D+01 0.671492D+01 0.317302D+02 0.384278D+02 0.191162D+01 7 0.149883D+01 0.628791D+00 0.149776D+00 -0.125531D+01 0.205965D+01 8 0.297918D+01 0.189227D+01 0.502668D+00 0.217741D+00 0.279458D+01 9 -0.255742D+00 0.271354D+01 -0.625724D+00 0.493451D+00 0.403447D+02 10 0.496299D+00 -0.773369D+00 0.907022D+00 0.316096D+01 -0.177223D+01 11 -0.146018D+01 0.436928D+00 0.386226D+02 0.489302D+00 0.379131D+00 12 0.857352D+00 -0.238740D-01 -0.184703D+01 0.825005D-01 0.286337D+00 13 -0.786887D-01 0.203618D-01 0.489294D+00 -0.225554D-01 0.147393D+01 14 0.270413D-01 -0.581588D-03 -0.283986D-01 -0.576343D-01 0.356036D+01 15 0.521887D-01 0.107542D-01 0.920947D-01 0.184935D+00 0.101741D+00 16 -0.706137D-02 -0.114000D-03 -0.192091D-01 -0.468426D-02 -0.558067D-02 17 0.626930D-01 0.102441D-01 -0.218609D+00 0.337783D-01 -0.739614D-01 18 0.365162D-01 -0.623966D-01 0.395872D+00 0.432044D+00 0.591122D+00 19 -0.975655D+00 -0.110571D+01 -0.110080D-01 -0.140961D+00 -0.162022D+00 20 -0.173749D-01 0.103385D+01 0.789894D-02 0.585292D-01 0.631349D-01 21 0.142429D-02 -0.101946D-01 -0.379774D-02 0.723519D-01 0.364517D-01 22 -0.158391D-01 0.446739D-01 -0.154322D-01 -0.152589D-01 0.998399D-03 23 -0.481559D-02 -0.787601D-02 -0.936861D-02 -0.182560D-01 0.304953D-01 24 0.143028D+03 -0.940809D+00 -0.245183D+01 0.354546D+01 0.190175D-01 25 0.129515D+03 -0.379095D+01 -0.180979D+01 0.665909D+00 0.100311D+00 26 -0.453238D+01 0.133645D+03 0.235671D+01 -0.714874D+01 0.448181D+01 27 -0.272814D+01 0.143279D+03 0.592801D+00 -0.337451D+01 0.354251D+01 28 -0.259254D+01 0.752085D+01 0.137620D+03 0.678994D+01 0.127778D+01 29 -0.615871D+00 0.786387D+01 -0.116148D+01 0.158526D+01 0.160425D+03 30 0.434764D+00 -0.176980D+00 0.941383D+01 0.177896D+01 -0.223029D+00 31 -0.312279D+00 0.100753D+00 0.216900D+01 0.791447D+01 0.518326D+00 32 0.327437D+00 0.142653D+00 0.112737D+01 0.195471D+01 -0.178024D+00 33 -0.197068D+00 0.418597D+00 0.190835D+01 0.814028D+01 0.722655D+00 34 0.772213D+00 -0.219981D+00 0.869842D+01 0.998368D+00 0.654073D-01 35 -0.190931D+00 -0.245332D+00 0.128756D+01 0.905783D+00 0.175362D+00 36 0.123449D+00 0.474541D-01 0.518659D+00 0.630719D+01 -0.671924D+01 37 0.545682D+00 0.168563D+00 0.898795D+00 0.718679D+01 -0.790543D+01 38 -0.824122D-01 0.126882D+00 -0.115998D+00 -0.362736D+00 0.461625D+00 39 0.816448D+01 -0.256488D+00 -0.372603D+01 -0.849289D-01 0.139552D+00 40 0.158265D+01 -0.223941D+00 -0.556553D+01 -0.151977D+00 0.512828D+00 41 -0.220688D-01 -0.510674D-01 0.284644D-01 0.393192D-01 0.587569D+00 42 -0.339906D-01 0.257904D-02 -0.267634D-01 -0.216693D-01 0.687515D-03 43 -0.206168D-02 -0.160702D-02 -0.104989D-01 0.715536D-03 -0.265065D-01 44 -0.258768D-01 -0.278067D-01 -0.434017D-01 0.190566D-02 -0.196706D-01 45 -0.163130D-01 -0.224529D-01 -0.665494D-02 0.200587D-01 0.869047D-01 46 0.167947D-01 -0.477458D-01 -0.150174D+00 0.428591D-01 0.217099D-01 47 -0.159472D-01 -0.379635D-01 0.145574D-01 0.330395D+00 0.117351D+00 48 -0.145173D-01 -0.400798D-01 0.845698D-02 0.192146D-01 -0.823176D-01 49 0.132045D+00 -0.370272D-01 0.266530D-01 0.167392D+00 0.406933D-01 50 -0.116182D-01 -0.610741D-02 -0.289857D-01 -0.348768D-01 -0.463683D-01 51 -0.285773D-01 0.181590D+00 -0.330492D-01 -0.304773D-01 -0.425454D-01 52 -0.287611D-01 -0.234446D-01 -0.249329D-01 -0.382854D-01 -0.447910D-01 53 0.138832D-02 0.265350D-01 -0.138045D-01 0.800911D-02 0.236170D-01 6 7 8 9 10 6 0.000000D+00 7 0.376050D+02 0.000000D+00 8 0.402808D+02 0.295375D+01 0.000000D+00 9 0.328103D+01 -0.559039D+00 0.930266D-02 0.000000D+00 10 -0.768530D+00 0.110222D+01 0.327546D-01 0.413294D+02 0.000000D+00 11 0.382171D-01 0.235457D+01 0.190106D+01 -0.114573D+00 0.746218D+00 12 -0.327009D-01 -0.533378D-02 -0.571342D-02 0.868274D+00 -0.766152D+00 13 -0.496043D-02 -0.402831D-01 -0.223337D-01 0.559416D+00 0.380619D+02 14 0.939291D-01 -0.736851D-02 0.663372D-02 0.921467D-01 0.356579D+02 15 -0.305708D-02 0.343041D-01 -0.360591D-02 0.130073D+01 0.182804D+01 16 -0.714159D-02 -0.708183D-02 0.182230D-01 -0.243718D+00 0.244443D+01 17 0.338257D-02 -0.494369D-01 0.821325D-01 0.262213D+01 -0.800303D+00 18 0.165666D-02 0.292040D+00 0.252646D+00 -0.871499D-01 0.255796D+00 19 -0.232571D+00 -0.142523D+00 0.221626D-02 0.217672D-01 -0.167187D+00 20 0.812976D-01 -0.916815D-02 0.209335D-02 0.173473D+01 0.389607D+01 21 -0.642140D-03 0.197576D-01 -0.447229D-03 0.490713D+00 0.226481D+01 22 0.129671D-01 -0.680510D-02 -0.104973D-01 -0.120833D+00 0.768949D+00 23 -0.213069D-02 -0.614850D-02 -0.705853D-02 -0.278516D+00 0.170103D+01 24 0.602993D+01 0.563711D+00 0.691441D+00 -0.475221D-01 -0.517110D-01 25 0.261402D+00 0.647441D+00 -0.367745D+00 0.262018D+00 -0.722977D-01 26 0.439919D+00 -0.758542D+00 -0.369052D+00 -0.128360D+01 0.250238D+01 27 0.596087D+01 -0.482116D+00 0.261139D+00 0.634274D-01 0.935519D+00 28 -0.238716D+01 0.211744D+01 0.876248D+00 0.520805D+00 0.362986D+00 29 0.492710D+01 -0.117812D+01 0.364227D+00 0.437222D+01 0.981514D+00 30 -0.213519D+01 0.135440D+03 0.332086D+01 0.132352D+00 -0.721703D-01 31 -0.316319D+01 0.129281D+03 0.214546D+01 0.174884D+00 0.178899D+00 32 -0.213361D+01 0.130460D+03 0.111801D+02 0.284721D-01 -0.688149D-01 33 -0.256427D+01 0.307638D+01 0.131474D+03 -0.857035D-01 -0.276316D-01 34 -0.308129D+01 0.234428D+01 0.131887D+03 0.183854D-01 -0.103193D-01 35 -0.263613D+01 0.108131D+02 0.129475D+03 0.431732D-01 -0.906791D-02 36 -0.527391D+00 0.215085D+00 0.244101D+00 0.131653D+03 -0.416889D+01 37 -0.541540D+00 0.128881D+01 -0.162435D-01 0.134572D+03 -0.207474D+01 38 0.542341D-01 -0.671057D-01 -0.154385D-02 -0.735050D+01 0.122788D+03 39 0.274165D+01 -0.350837D+00 0.305375D+00 0.923074D-02 -0.891316D-01 40 0.734951D+01 -0.278955D+00 0.208210D+00 0.462688D-01 -0.422291D+00 41 -0.263408D-01 -0.145923D-01 -0.214016D-01 0.158608D+01 0.597936D+01 42 -0.229745D-01 -0.191589D-01 -0.902363D-02 -0.905794D-01 0.117804D+01 43 -0.156333D-01 -0.718386D-02 -0.168172D-01 0.921414D-01 -0.684830D-01 44 -0.147594D-01 -0.296167D-01 -0.100700D-01 0.480472D+00 -0.559500D+00 45 -0.621220D-02 -0.671393D-02 -0.104379D-01 0.958720D+00 0.606884D+01 46 -0.779343D-02 -0.760174D-02 0.641679D-02 -0.233325D+00 0.236257D+00 47 0.539772D-02 0.770298D-01 0.490860D+00 -0.319249D-01 0.100293D+01 48 -0.147194D-01 -0.270114D-01 0.174022D+00 -0.571592D-01 0.341371D+01 49 -0.331522D-01 0.777088D-02 -0.339311D-01 -0.150524D+00 0.105806D+02 50 -0.278902D-01 -0.124974D-01 -0.244331D-01 -0.670005D-01 -0.358513D+00 51 -0.292950D-01 -0.265674D-01 -0.279707D-01 0.633937D+00 -0.204045D-01 52 -0.250784D-01 -0.192135D-01 -0.263986D-01 -0.117004D+00 0.265338D+00 53 0.427682D-02 0.246226D-02 -0.859539D-02 0.109263D+00 0.824327D-01 11 12 13 14 15 11 0.000000D+00 12 0.416616D+02 0.000000D+00 13 0.127729D+02 0.400211D+02 0.000000D+00 14 0.573402D-01 -0.610505D-01 -0.656580D+00 0.000000D+00 15 -0.445135D-01 -0.329385D-01 0.119411D+01 0.370282D+02 0.000000D+00 16 0.816449D-01 -0.318536D-01 -0.128182D+01 -0.109817D+01 0.315342D+02 17 0.120491D+00 -0.114444D+01 0.330572D+02 0.244252D+01 -0.965211D+00 18 -0.174728D+00 0.193441D+01 0.374639D+02 0.366914D+01 -0.291874D+00 19 -0.152069D+01 0.335273D+02 -0.175525D+01 0.805813D-01 0.166175D-01 20 0.226920D+00 0.116912D+00 -0.307932D+00 -0.204814D+02 0.187299D+01 21 0.867823D-01 0.177878D+00 0.105466D+01 -0.180801D+02 0.472222D+01 22 0.865782D-01 -0.493877D-01 -0.462618D-01 0.851874D+00 -0.251202D+00 23 0.155740D-01 0.311754D-01 0.676706D-01 0.784794D+00 -0.144853D+00 24 0.410090D+01 -0.255049D+00 -0.445656D-02 -0.537665D-02 -0.247745D-01 25 0.814714D+01 -0.225546D+00 -0.343706D-01 -0.181047D-01 -0.328747D-01 26 -0.836597D+00 -0.350980D-02 -0.730690D-01 0.498700D-01 0.983599D-01 27 -0.280494D+00 0.530325D+00 0.273597D-01 -0.136719D-01 -0.303112D-01 28 0.332957D+00 0.944028D+01 0.157478D+01 -0.366965D-01 0.246702D-01 29 -0.208747D+00 -0.589142D-01 -0.116178D+00 0.225619D-01 0.269505D-01 30 0.128945D+01 -0.300422D-01 -0.183746D-01 0.145220D-02 -0.237931D-01 31 -0.186211D+00 -0.303209D-01 -0.108103D-01 -0.202643D-01 -0.146548D-01 32 -0.333116D+00 0.956554D-02 -0.309307D-02 -0.611686D-02 -0.235414D-01 33 -0.224634D+00 -0.452263D-02 -0.127910D-01 -0.692907D-02 -0.202480D-01 34 0.375778D+00 0.142683D-01 -0.142227D-01 0.830461D-02 -0.198770D-01 35 0.370820D+00 0.179868D-01 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0.257552D+01 -0.640105D-01 50 -0.348607D-01 -0.491395D-01 -0.772490D-01 0.844283D+01 -0.597067D+00 51 -0.481525D-01 -0.692440D-01 -0.450996D-01 0.124592D+00 0.288967D-01 52 0.199501D-01 -0.508983D-01 0.520638D+00 0.825139D+01 -0.378718D+00 53 -0.145544D-01 -0.324946D-01 0.684302D-01 -0.364010D-01 0.155919D+01 16 17 18 19 20 16 0.000000D+00 17 0.313337D+02 0.000000D+00 18 0.360507D+01 0.462602D+00 0.000000D+00 19 -0.951370D+00 -0.939575D+00 -0.105967D+01 0.000000D+00 20 0.105554D+01 -0.523856D-01 0.145398D+00 -0.414968D+01 0.000000D+00 21 0.171703D+01 -0.216153D+00 -0.813933D-01 -0.295979D-01 -0.862478D+00 22 -0.838024D-01 0.423247D-01 0.656232D-01 -0.102265D+01 -0.150138D+02 23 0.413004D+00 -0.382265D-01 0.242354D-01 -0.388693D-01 -0.878003D-01 24 -0.431087D-02 0.411342D-01 -0.227145D-01 -0.275164D+00 0.178814D-01 25 -0.278255D-01 0.239635D-01 -0.234594D-01 -0.419380D+00 0.421148D-01 26 -0.329131D-01 -0.222026D-01 0.356863D+00 -0.505413D+00 -0.721619D-01 27 -0.829018D-02 0.109468D-01 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0.140579D+02 -0.135823D+02 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) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.84298 -88.84066 -19.11198 -10.26479 -10.24204 Alpha occ. eigenvalues -- -10.21058 -10.20990 -10.20484 -10.20145 -10.18767 Alpha occ. eigenvalues -- -10.18665 -10.18074 -10.17588 -10.17584 -10.17254 Alpha occ. eigenvalues -- -10.17023 -10.16775 -10.16526 -10.16493 -10.16441 Alpha occ. eigenvalues -- -10.16424 -10.16268 -10.16251 -7.93012 -7.92767 Alpha occ. eigenvalues -- -5.89405 -5.89154 -5.89052 -5.88800 -5.88345 Alpha occ. eigenvalues -- -5.88104 -1.05500 -0.87628 -0.86968 -0.83240 Alpha occ. eigenvalues -- -0.79066 -0.78244 -0.76371 -0.75694 -0.73649 Alpha occ. eigenvalues -- -0.73115 -0.70383 -0.67732 -0.67033 -0.65919 Alpha occ. eigenvalues -- -0.65166 -0.62020 -0.60148 -0.59303 -0.58235 Alpha occ. eigenvalues -- -0.55822 -0.53765 -0.50686 -0.49854 -0.48604 Alpha occ. eigenvalues -- -0.48362 -0.47603 -0.47072 -0.46562 -0.45737 Alpha occ. eigenvalues -- -0.45536 -0.44080 -0.43896 -0.43247 -0.42704 Alpha occ. eigenvalues -- -0.42070 -0.40860 -0.40113 -0.39431 -0.39208 Alpha occ. eigenvalues -- -0.39118 -0.38759 -0.38100 -0.37960 -0.37242 Alpha occ. eigenvalues -- -0.36847 -0.36355 -0.35912 -0.35707 -0.35347 Alpha occ. eigenvalues -- -0.34621 -0.34186 -0.33314 -0.33173 -0.32433 Alpha occ. eigenvalues -- -0.32313 -0.31553 -0.31035 -0.30869 -0.29696 Alpha occ. eigenvalues -- -0.29381 -0.24774 -0.24275 -0.23175 -0.22525 Alpha virt. eigenvalues -- -0.03376 -0.00971 -0.00318 0.00010 0.00870 Alpha virt. eigenvalues -- 0.01023 0.01303 0.01860 0.02205 0.02346 Alpha virt. eigenvalues -- 0.02596 0.03022 0.03266 0.03877 0.04080 Alpha virt. eigenvalues -- 0.04313 0.04850 0.05370 0.05780 0.06087 Alpha virt. eigenvalues -- 0.06249 0.06375 0.06758 0.06926 0.07500 Alpha virt. eigenvalues -- 0.07762 0.07996 0.08470 0.08688 0.09275 Alpha virt. eigenvalues -- 0.09654 0.09860 0.09966 0.10143 0.10390 Alpha virt. eigenvalues -- 0.10505 0.11154 0.11205 0.11591 0.11727 Alpha virt. eigenvalues -- 0.12234 0.12396 0.12581 0.12625 0.13285 Alpha virt. eigenvalues -- 0.13526 0.13720 0.14032 0.14492 0.14606 Alpha virt. eigenvalues -- 0.14789 0.15005 0.15201 0.15562 0.15672 Alpha virt. eigenvalues -- 0.15944 0.16390 0.16578 0.16832 0.17117 Alpha virt. eigenvalues -- 0.17299 0.17394 0.17739 0.17751 0.18131 Alpha virt. eigenvalues -- 0.18261 0.18474 0.18736 0.19096 0.19432 Alpha virt. eigenvalues -- 0.19534 0.19565 0.19824 0.20032 0.20203 Alpha virt. eigenvalues -- 0.20366 0.20459 0.20828 0.21222 0.21516 Alpha virt. eigenvalues -- 0.21754 0.22048 0.22185 0.22434 0.22527 Alpha virt. eigenvalues -- 0.22910 0.23069 0.23137 0.23315 0.23535 Alpha virt. eigenvalues -- 0.23716 0.23998 0.24341 0.24435 0.24991 Alpha virt. eigenvalues -- 0.25289 0.25485 0.25737 0.26072 0.26206 Alpha virt. eigenvalues -- 0.26319 0.26400 0.26639 0.27372 0.27589 Alpha virt. eigenvalues -- 0.27824 0.27978 0.28486 0.28794 0.28926 Alpha virt. eigenvalues -- 0.29236 0.29608 0.29732 0.30077 0.30466 Alpha virt. eigenvalues -- 0.30586 0.30944 0.31183 0.31386 0.31960 Alpha virt. eigenvalues -- 0.32020 0.32623 0.32699 0.33521 0.33965 Alpha virt. eigenvalues -- 0.34321 0.34517 0.35010 0.35214 0.35610 Alpha virt. eigenvalues -- 0.35957 0.36122 0.36489 0.37102 0.37224 Alpha virt. eigenvalues -- 0.37836 0.38479 0.38651 0.38949 0.39408 Alpha virt. eigenvalues -- 0.39808 0.40427 0.40482 0.40980 0.41530 Alpha virt. eigenvalues -- 0.42552 0.43141 0.43907 0.44736 0.45478 Alpha virt. eigenvalues -- 0.45514 0.45990 0.46636 0.47618 0.48035 Alpha virt. eigenvalues -- 0.48508 0.48937 0.49229 0.50264 0.51586 Alpha virt. eigenvalues -- 0.51851 0.52543 0.52885 0.53230 0.54218 Alpha virt. eigenvalues -- 0.54497 0.54974 0.55666 0.56067 0.56555 Alpha virt. eigenvalues -- 0.57185 0.57489 0.58116 0.59145 0.59370 Alpha virt. eigenvalues -- 0.59970 0.60169 0.60404 0.60804 0.61488 Alpha virt. eigenvalues -- 0.62159 0.62781 0.63273 0.63354 0.64489 Alpha virt. eigenvalues -- 0.64698 0.64881 0.65019 0.65654 0.66164 Alpha virt. eigenvalues -- 0.66455 0.67004 0.67373 0.67688 0.67861 Alpha virt. eigenvalues -- 0.68046 0.68370 0.68928 0.69506 0.69589 Alpha virt. eigenvalues -- 0.69834 0.70333 0.70539 0.70711 0.71285 Alpha virt. eigenvalues -- 0.71547 0.72175 0.72449 0.72917 0.73198 Alpha virt. eigenvalues -- 0.73241 0.73989 0.74086 0.74345 0.74818 Alpha virt. eigenvalues -- 0.75331 0.75485 0.75946 0.76195 0.76672 Alpha virt. eigenvalues -- 0.77067 0.77829 0.77987 0.78318 0.78441 Alpha virt. eigenvalues -- 0.78875 0.79306 0.79826 0.80202 0.80496 Alpha virt. eigenvalues -- 0.80989 0.81626 0.82936 0.83450 0.83864 Alpha virt. eigenvalues -- 0.83984 0.84573 0.85627 0.87152 0.87384 Alpha virt. eigenvalues -- 0.88212 0.88730 0.89078 0.89796 0.91226 Alpha virt. eigenvalues -- 0.92496 0.93455 0.93960 0.94825 0.95141 Alpha virt. eigenvalues -- 0.95790 0.96974 0.98157 0.99793 1.00878 Alpha virt. eigenvalues -- 1.02570 1.03219 1.03758 1.04294 1.06074 Alpha virt. eigenvalues -- 1.06502 1.07659 1.08040 1.08794 1.09438 Alpha virt. eigenvalues -- 1.11134 1.12383 1.13363 1.13652 1.15603 Alpha virt. eigenvalues -- 1.16100 1.17031 1.17813 1.19105 1.21140 Alpha virt. eigenvalues -- 1.21900 1.22431 1.23092 1.24399 1.25547 Alpha virt. eigenvalues -- 1.26280 1.27335 1.28449 1.29750 1.30001 Alpha virt. eigenvalues -- 1.30657 1.31551 1.32758 1.33968 1.34464 Alpha virt. eigenvalues -- 1.35770 1.36971 1.38373 1.39207 1.39473 Alpha virt. eigenvalues -- 1.40518 1.42070 1.42585 1.43815 1.45800 Alpha virt. eigenvalues -- 1.46603 1.47492 1.48199 1.48749 1.49050 Alpha virt. eigenvalues -- 1.49426 1.50969 1.51413 1.51800 1.53015 Alpha virt. eigenvalues -- 1.53340 1.54189 1.54646 1.54828 1.55248 Alpha virt. eigenvalues -- 1.55965 1.56711 1.57095 1.57545 1.58271 Alpha virt. eigenvalues -- 1.58298 1.59169 1.59994 1.60371 1.60727 Alpha virt. eigenvalues -- 1.61256 1.62049 1.62312 1.62564 1.62951 Alpha virt. eigenvalues -- 1.63212 1.64435 1.65171 1.65423 1.65616 Alpha virt. eigenvalues -- 1.66239 1.66744 1.67065 1.67578 1.67820 Alpha virt. eigenvalues -- 1.69034 1.69790 1.70224 1.71219 1.71695 Alpha virt. eigenvalues -- 1.71930 1.72810 1.73314 1.73540 1.74444 Alpha virt. eigenvalues -- 1.74691 1.75035 1.75223 1.76548 1.77022 Alpha virt. eigenvalues -- 1.77976 1.78486 1.79287 1.79340 1.80519 Alpha virt. eigenvalues -- 1.81036 1.81612 1.81950 1.82836 1.83282 Alpha virt. eigenvalues -- 1.83928 1.84016 1.84731 1.85719 1.86292 Alpha virt. eigenvalues -- 1.86636 1.87255 1.87541 1.88102 1.89363 Alpha virt. eigenvalues -- 1.89737 1.90049 1.91170 1.92994 1.93839 Alpha virt. eigenvalues -- 1.94301 1.94733 1.95693 1.96700 1.97474 Alpha virt. eigenvalues -- 1.97762 1.99233 2.00560 2.00872 2.00926 Alpha virt. eigenvalues -- 2.01780 2.02577 2.04190 2.04605 2.05470 Alpha virt. eigenvalues -- 2.05837 2.07491 2.07695 2.08809 2.09444 Alpha virt. eigenvalues -- 2.11200 2.11483 2.12129 2.12783 2.13554 Alpha virt. eigenvalues -- 2.14511 2.15464 2.16477 2.17361 2.18069 Alpha virt. eigenvalues -- 2.18436 2.20095 2.20637 2.21555 2.21659 Alpha virt. eigenvalues -- 2.22509 2.23765 2.25154 2.25818 2.26780 Alpha virt. eigenvalues -- 2.26968 2.28436 2.28670 2.29067 2.30086 Alpha virt. eigenvalues -- 2.30532 2.31402 2.33196 2.33382 2.35172 Alpha virt. eigenvalues -- 2.36049 2.37224 2.37943 2.38917 2.40240 Alpha virt. eigenvalues -- 2.41154 2.42495 2.42783 2.44723 2.45346 Alpha virt. eigenvalues -- 2.45876 2.46989 2.48259 2.48880 2.49520 Alpha virt. eigenvalues -- 2.50523 2.50654 2.51296 2.51827 2.52112 Alpha virt. eigenvalues -- 2.52684 2.53553 2.54313 2.54719 2.55065 Alpha virt. eigenvalues -- 2.55388 2.57080 2.57319 2.58830 2.59217 Alpha virt. eigenvalues -- 2.60278 2.61550 2.62091 2.63032 2.65323 Alpha virt. eigenvalues -- 2.65814 2.66217 2.67195 2.67962 2.70054 Alpha virt. eigenvalues -- 2.70336 2.71698 2.72327 2.73546 2.74559 Alpha virt. eigenvalues -- 2.76305 2.76427 2.77368 2.77935 2.78619 Alpha virt. eigenvalues -- 2.79524 2.80475 2.80974 2.81777 2.83076 Alpha virt. eigenvalues -- 2.84093 2.85459 2.86974 2.87248 2.88479 Alpha virt. eigenvalues -- 2.89861 2.90814 2.92049 2.93591 2.93919 Alpha virt. eigenvalues -- 2.95331 2.96210 2.96979 2.97371 2.99158 Alpha virt. eigenvalues -- 3.00901 3.03869 3.04440 3.05476 3.06547 Alpha virt. eigenvalues -- 3.07914 3.08356 3.09118 3.11044 3.12039 Alpha virt. eigenvalues -- 3.13149 3.13248 3.14599 3.16488 3.18618 Alpha virt. eigenvalues -- 3.21741 3.23273 3.24520 3.25312 3.26213 Alpha virt. eigenvalues -- 3.28120 3.30131 3.30809 3.31113 3.33448 Alpha virt. eigenvalues -- 3.34787 3.35224 3.38367 3.40435 3.42685 Alpha virt. eigenvalues -- 3.44994 3.46815 3.51628 3.53725 3.61917 Alpha virt. eigenvalues -- 3.64573 3.66552 3.67271 3.69088 3.72999 Alpha virt. eigenvalues -- 3.74444 3.75080 3.76130 3.77340 3.77569 Alpha virt. eigenvalues -- 3.78262 3.79140 3.79862 3.79977 3.82011 Alpha virt. eigenvalues -- 3.84115 3.85007 3.87171 3.92772 3.97571 Alpha virt. eigenvalues -- 4.02255 4.07920 4.08637 4.12971 4.14678 Alpha virt. eigenvalues -- 4.16252 4.18924 4.22978 4.24734 4.26887 Alpha virt. eigenvalues -- 4.29926 4.31076 4.34294 4.39841 4.48927 Alpha virt. eigenvalues -- 4.52843 5.21802 5.35356 5.82472 8.04942 Alpha virt. eigenvalues -- 8.14113 17.40075 17.44512 17.49349 17.54730 Alpha virt. eigenvalues -- 17.60027 17.61704 23.68387 23.76886 23.79595 Alpha virt. eigenvalues -- 23.80903 23.81822 23.83821 23.84289 23.87330 Alpha virt. eigenvalues -- 23.88810 23.90295 23.92733 23.93188 23.93677 Alpha virt. eigenvalues -- 23.95390 23.95922 23.96385 23.97735 23.98950 Alpha virt. eigenvalues -- 24.03589 24.30487 50.07509 189.24353 189.35775 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.558912 2 C -0.581405 3 C 0.454994 4 C 0.620176 5 C -0.129769 6 C -0.178402 7 C -0.396617 8 C -0.683537 9 C -0.861323 10 C -0.416956 11 C -0.718542 12 C -0.736063 13 C 1.252080 14 C 0.777164 15 C -0.035876 16 C -0.679475 17 C -0.373166 18 C -0.314095 19 O -0.114579 20 S -0.330963 21 S 0.116509 22 C -0.625313 23 C -0.502247 24 H 0.167943 25 H 0.150546 26 H 0.165037 27 H 0.170727 28 H 0.134066 29 H 0.139089 30 H 0.157095 31 H 0.148300 32 H 0.153426 33 H 0.151801 34 H 0.157584 35 H 0.135019 36 H 0.171974 37 H 0.179283 38 H 0.183644 39 H 0.154516 40 H 0.186695 41 H 0.173107 42 H 0.171913 43 H 0.176576 44 H 0.153574 45 H 0.158537 46 H 0.168076 47 H 0.133060 48 H 0.167599 49 H 0.169517 50 H 0.209143 51 H 0.211514 52 H 0.206063 53 H 0.210894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.240424 2 C -0.245640 3 C 0.589059 4 C 0.620176 5 C 0.009320 6 C -0.178402 7 C 0.062204 8 C -0.239133 9 C -0.510067 10 C -0.233312 11 C -0.377330 12 C -0.736063 13 C 1.252080 14 C 0.777164 15 C 0.309144 16 C -0.349325 17 C -0.046553 18 C 0.156080 19 O -0.114579 20 S -0.330963 21 S 0.116509 22 C -0.204656 23 C -0.085291 Electronic spatial extent (au): = 7739.0848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8900 Y= 0.5448 Z= 1.5506 Tot= 1.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.1175 YY= -148.0112 ZZ= -166.9832 XY= -7.6150 XZ= -3.6890 YZ= 4.4792 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9198 YY= 6.0261 ZZ= -12.9459 XY= -7.6150 XZ= -3.6890 YZ= 4.4792 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.7840 YYY= -0.4108 ZZZ= 4.9730 XYY= 28.0403 XXY= -25.2867 XXZ= -33.4478 XZZ= -7.4317 YZZ= -1.0388 YYZ= -8.5751 XYZ= 5.2154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6853.2443 YYYY= -2262.1749 ZZZZ= -1551.7713 XXXY= -180.3509 XXXZ= -84.8560 YYYX= -78.7677 YYYZ= 4.8353 ZZZX= -17.4118 ZZZY= 18.6901 XXYY= -1440.0402 XXZZ= -1455.7299 YYZZ= -632.3591 XXYZ= 14.7846 YYXZ= 7.0282 ZZXY= -9.0639 N-N= 2.562581797476D+03 E-N=-9.005757018291D+03 KE= 1.646248171091D+03 Test job not archived. 1\1\GINC-CX1-15-35-1\SP\RB3LYP\Gen\C20H30O1S2\SCAN-USER-1\13-Oct-2013\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas NMR=R eadFC IOp(3/6=22)\\[No Title]\\0,1\C,0,1.3807,2.3178,-1.6614\C,0,1.215 2,2.1544,-0.1377\C,0,2.0454,0.9908,-2.0841\C,0,1.9811,0.8759,0.1435\C, 0,1.6313,-0.0998,0.9944\C,0,3.0419,0.7185,-0.921\C,0,4.1533,1.7802,-0. 7597\C,0,3.7728,-0.6315,-1.0353\C,0,0.3314,-0.1467,1.7418\C,0,-0.7982, -0.977,1.0564\C,0,0.9693,-0.1177,-2.3059\C,0,-0.2803,-0.1983,-1.4033\C ,0,-0.6402,-1.3753,-0.4629\C,0,-2.2066,-0.518,1.5647\C,0,-3.3434,-1.34 98,0.9379\C,0,-3.2715,-1.3517,-0.5906\C,0,-1.9542,-1.9946,-1.0308\C,0, 0.3661,-2.5488,-0.6241\O,0,-1.0947,0.691,-1.5109\S,0,-2.545,1.2555,1.2 351\S,0,-2.3191,-0.7944,3.3851\C,0,-3.4774,1.57,2.7615\C,0,-2.6607,0.9 198,3.8831\H,0,0.4371,2.5368,-2.2041\H,0,2.0458,3.1799,-1.8983\H,0,1.6 811,3.0017,0.4151\H,0,0.1462,2.1187,0.1535\H,0,2.6264,1.122,-3.0299\H, 0,2.2561,-1.0017,1.0707\H,0,4.7669,1.5679,0.1453\H,0,4.8344,1.7778,-1. 6408\H,0,3.7961,2.8234,-0.639\H,0,4.4485,-0.6324,-1.9206\H,0,4.4008,-0 .8305,-0.1376\H,0,3.1115,-1.5086,-1.1619\H,0,0.0098,0.898,1.9306\H,0,0 .5505,-0.5416,2.7624\H,0,-0.6999,-1.9925,1.5275\H,0,1.4455,-1.1075,-2. 4428\H,0,0.541,0.0817,-3.3203\H,0,-4.3457,-0.9804,1.2615\H,0,-3.2764,- 2.409,1.2857\H,0,-3.3895,-0.3275,-1.006\H,0,-4.1283,-1.9398,-1.001\H,0 ,-1.9127,-2.0241,-2.1462\H,0,-2.0321,-3.0624,-0.7115\H,0,1.3964,-2.301 9,-0.3179\H,0,0.0935,-3.4306,-0.0015\H,0,0.4121,-2.9243,-1.6712\H,0,-3 .6025,2.6625,2.9415\H,0,-4.4965,1.1209,2.7063\H,0,-3.2138,0.9547,4.849 8\H,0,-1.7027,1.4726,4.0316\\Version=ES64L-G09RevD.01\State=1-A\HF=-16 52.0170117\RMSD=2.954e-09\Dipole=0.5173632,-0.5212178,0.0370871\Quadru pole=0.5930356,-0.1258009,-0.4672347,-1.1391611,-7.0463755,8.3074937\P G=C01 [X(C20H30O1S2)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 6 days 0 hours 55 minutes 2.6 seconds. File lengths (MBytes): RWF= 6084 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 06:04:30 2013.