Gaussian 09 1-Jul-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RPBE1PBE Gen SP #p nmr=spinspin pbe1pbe gen scrf=(solvent=tetrahydrofuran,pcm) nosymm empiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 711.1324880000006 0 1 AuxInfo=1/0/N:37,41,47,51,65,69,75,79,55,59,31,22,29,30,20,21,13,35,45,63,73,12,11,27,28,18,19,26,17,16,15,10;5;1;2;3;4;6;7;8;9/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31);;;;;;;;;/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.2;;;;;;;;;/rA:82nP1P1P1P1CoP0P1P1P0Si2C3C3C3HNNC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHCHCHHHCHHHCHCHHHCHHHCHHHCHHHCHCHHHCHHHCHCHHHCHHH/rB:;;;s1s2s3s4;;s5;s5;;;;;s11s12;s13;s10s11;s10s12;s15;s17;s17;s18;s19;s20s21;s20;s21;s22;s16;s26;s26;s27;s28;s29s30;s29;s30;s31;s27;s35;s35;s37;s37;s37;s35;s41;s41;s41;s28;s45;s45;s47;s47;s47;s45;s51;s51;s51;s12;s55;s55;s55;s11;s59;s59;s59;s18;s63;s63;s65;s65;s65;s63;s69;s69;s69;s19;s73;s73;s75;s75;s75;s73;s79;s79;s79;/rC:3.3194,1.0912,1.7161;2.5132,-1.1287,3.7205;3.3178,-1.0945,1.6772;2.5134,1.0588,3.7572;1.2677,-.0076,2.0335;.1423,-1.7065,.7626;-.7193,-1.0996,2.642;-.7152,1.0836,2.6558;.1442,1.7124,.7827;-.4868,.0105,-.5148;-.2597,.034,-3.3231;-2.5821,.027,-2.4132;-1.6489,.0384,-3.4488;-2.043,.0516,-4.4577;.3743,.018,-2.1297;-2.2208,.0135,-1.1134;1.8369,.0039,-2.0812;2.5353,1.234,-2.0534;2.5096,-1.2409,-2.0752;3.9314,1.1851,-1.9518;3.9065,-1.2229,-1.9746;4.6126,-.0267,-1.8964;4.4932,2.1129,-1.9256;4.4494,-2.162,-1.9638;5.6955,-.0386,-1.8116;-3.2279,.0034,-.0562;-3.687,-1.2394,.4408;-3.6883,1.2367,.4629;-4.5854,-1.2163,1.5156;-4.5873,1.1938,1.5366;-5.0208,-.0163,2.0697;-4.9548,-2.1531,1.9195;-4.9591,2.1231,1.9553;-5.7124,-.0242,2.9074;-3.3219,-2.5826,-.1904;-2.437,-2.4432,-.8197;-4.4722,-3.082,-1.0923;-4.1928,-4.0274,-1.5715;-5.3736,-3.2589,-.4939;-4.7303,-2.3677,-1.8767;-2.9915,-3.6777,.8411;-2.6148,-4.5667,.323;-2.2323,-3.3525,1.5547;-3.8813,-3.9814,1.4039;-3.3274,2.5914,-.1455;-2.4462,2.4642,-.7821;-2.9947,3.6691,.9033;-2.2391,3.3302,1.6145;-2.6125,4.564,.3996;-3.885,3.9686,1.4675;-4.4816,3.1045,-1.0351;-5.3858,3.2569,-.434;-4.2102,4.0649,-1.4883;-4.7312,2.4094,-1.8393;-4.0339,.0287,-2.8211;-4.2312,.9062,-3.4447;-4.234,-.8514,-3.4405;-4.719,.0315,-1.9758;.5171,.0538,-4.6166;.251,.9553,-5.1775;1.5953,.0293,-4.4759;.2164,-.8007,-5.2306;1.8634,2.5961,-2.2247;.7854,2.4764,-2.0754;2.3637,3.6494,-1.2178;1.7411,4.5486,-1.2872;2.3237,3.2793,-.1919;3.3958,3.9482,-1.4332;2.0861,3.1305,-3.6565;1.582,4.096,-3.7808;3.1558,3.281,-3.8441;1.7083,2.4495,-4.4218;1.8067,-2.5851,-2.262;.735,-2.4465,-2.0887;2.3043,-3.6679,-1.2857;2.302,-3.3131,-.2534;1.655,-4.5482,-1.3512;3.3214,-3.992,-1.534;1.9848,-3.0941,-3.7091;3.0466,-3.2553,-3.9293;1.464,-4.05,-3.8378;1.5942,-2.3931,-4.4498;/R:/0/N:37,41,47,51,65,69,75,79,55,59,31,22,29,30,20,21,13,35,45,63,73,12,11,27,28,18,19,26,17,16,15,10;5,1,2,3,4,7,8;6;9/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31);(2,3,4,5,6,7);;/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.2;1.6,2.1,3.1,4.1,5.1,6.1,7.1;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12084.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p nmr=spinspin pbe1pbe gen scrf=(solvent=tetrahydrofuran,pcm) nosymm 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=2201,72=20,74=-13,124=31/1,2,8,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=20/2,8 8/6=1,10=90,11=11/1 10/13=100,31=1,45=16,47=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 31 31 31 31 59 31 31 31 31 28 12 12 12 1 14 14 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 30.9737634 30.9737634 30.9737634 30.9737634 58.9331978 30.9737634 30.9737634 30.9737634 30.9737634 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 7 1 1 1 1 0 0 0 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1187 RedAO= T EigKep= 7.33D-05 NBF= 1187 NBsUse= 1187 1.00D-06 EigRej= -1.00D+00 NBFU= 1187 (5D, 7F) 11 12 13 17 18 19 20 21 22 26 27 28 29 30 31 35 37 41 45 47 51 55 59 63 65 69 73 75 79 14 23 24 25 32 33 34 36 38 39 40 42 43 44 46 48 49 50 52 53 54 56 57 58 60 61 62 64 66 67 68 70 71 72 74 76 77 78 80 81 82 15 16 10 6-31G* 1 2 3 4 6 7 8 9 S 11 1.00 8.6608400000e+05 1.2972400000e+05 2.9529900000e+04 8.3680600000e+03 2.7313000000e+03 9.8641800000e+02 3.8499900000e+02 1.5895000000e+02 6.8825700000e+01 3.0782700000e+01 1.3797400000e+01 2.3486300000e-05 1.8255000000e-04 9.5881800000e-04 4.0331500000e-03 1.4522900000e-02 4.5881600000e-02 1.2573000000e-01 2.8769100000e-01 4.8813200000e-01 5.0000000000e-01 2.0150000000e-01 S 5 1.00 2.3323900000e+02 7.3149400000e+01 2.7830100000e+01 5.5831000000e+00 2.5058500000e+00 -5.1878200000e-03 -3.8746500000e-02 -1.0562900000e-01 3.3137500000e-01 5.0000000000e-01 S 2 1.00 3.5320600000e+00 1.2470700000e+00 1.8014300000e-01 5.0000000000e-01 S 1 1.00 6.6588400000e-01 1.0000000000e+00 S 1 1.00 2.5197300000e-01 1.0000000000e+00 S 1 1.00 9.6640900000e-02 1.0000000000e+00 P 6 1.00 1.8341600000e+04 2.8217900000e+03 6.6887700000e+02 2.1690200000e+02 8.1412900000e+01 3.3997700000e+01 3.6930700000e-05 7.5012100000e-04 6.8630900000e-03 3.8142600000e-02 1.6398800000e-01 5.0000000000e-01 P 1 1.00 1.5230900000e+01 1.0000000000e+00 P 1 1.00 7.0599300000e+00 1.0000000000e+00 P 1 1.00 3.3147400000e+00 1.0000000000e+00 P 1 1.00 1.5350100000e+00 1.0000000000e+00 P 1 1.00 6.6784900000e-01 1.0000000000e+00 P 1 1.00 3.0040400000e-01 1.0000000000e+00 P 1 1.00 1.2861100000e-01 1.0000000000e+00 P 1 1.00 5.1180100000e-02 1.0000000000e+00 D 1 1.00 7.7100000000e+00 1.0000000000e+00 D 1 1.00 2.0300000000e+00 1.0000000000e+00 D 1 1.00 6.0000000000e-01 1.0000000000e+00 D 1 1.00 2.2000000000e-01 1.0000000000e+00 F 1 1.00 1.3400000000e+00 1.0000000000e+00 F 1 1.00 4.5000000000e-01 1.0000000000e+00 G 1 1.00 7.2000000000e-01 1.0000000000e+00 5 def2TZVP 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 82 82 82 1.00e+00 60 T Grimme-D3 -0.0957930412 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711.1324880000006 AuxInfo=1/0/N:37,41,47,51,65,69,75,79,55,59,31,22,29,30,20,21,13,35,45,63,73,12,11,27,28,18,19,26,17,16,15,10;5;1;2;3;4;6;7;8;9/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31);;;;;;;;;/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.2;;;;;;;;;/rA:82nP1P1P1P1CoP0P1P1P0Si2C3C3C3HNNC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHCHCHHHCHHHCHCHHHCHHHCHHHCHHHCHCHHHCHHHCHCHHHCHHH/rB:;;;s1s2s3s4;;s5;s5;;;;;s11s12;s13;s10s11;s10s12;s15;s17;s17;s18;s19;s20s21;s20;s21;s22;s16;s26;s26;s27;s28;s29s30;s29;s30;s31;s27;s35;s35;s37;s37;s37;s35;s41;s41;s41;s28;s45;s45;s47;s47;s47;s45;s51;s51;s51;s12;s55;s55;s55;s11;s59;s59;s59;s18;s63;s63;s65;s65;s65;s63;s69;s69;s69;s19;s73;s73;s75;s75;s75;s73;s79;s79;s79;/rC:3.3194,1.0912,1.7161;2.5132,-1.1287,3.7205;3.3178,-1.0945,1.6772;2.5134,1.0588,3.7572;1.2677,-.0076,2.0334;.1423,-1.7065,.7626;-.7193,-1.0996,2.642;-.7152,1.0836,2.6558;.1442,1.7123,.7827;-.4868,.0105,-.5148;-.2597,.034,-3.3231;-2.5821,.027,-2.4132;-1.6489,.0384,-3.4488;-2.043,.0516,-4.4577;.3742,.018,-2.1297;-2.2208,.0135,-1.1134;1.8369,.0039,-2.0812;2.5353,1.234,-2.0534;2.5096,-1.2409,-2.0752;3.9314,1.1851,-1.9518;3.9065,-1.2229,-1.9746;4.6126,-.0267,-1.8964;4.4932,2.1129,-1.9256;4.4494,-2.162,-1.9638;5.6955,-.0386,-1.8116;-3.2279,.0034,-.0562;-3.687,-1.2394,.4408;-3.6883,1.2367,.4629;-4.5854,-1.2163,1.5156;-4.5873,1.1938,1.5366;-5.0208,-.0163,2.0697;-4.9548,-2.1531,1.9195;-4.9591,2.1231,1.9553;-5.7124,-.0242,2.9074;-3.3219,-2.5826,-.1904;-2.437,-2.4432,-.8197;-4.4722,-3.082,-1.0923;-4.1928,-4.0274,-1.5715;-5.3736,-3.2589,-.4939;-4.7303,-2.3677,-1.8767;-2.9915,-3.6777,.8411;-2.6148,-4.5667,.323;-2.2323,-3.3525,1.5547;-3.8813,-3.9814,1.4039;-3.3274,2.5914,-.1455;-2.4462,2.4642,-.7821;-2.9947,3.6691,.9033;-2.2391,3.3302,1.6146;-2.6125,4.564,.3996;-3.885,3.9686,1.4675;-4.4816,3.1045,-1.0351;-5.3858,3.2569,-.434;-4.2102,4.0649,-1.4883;-4.7312,2.4094,-1.8393;-4.0339,.0287,-2.8211;-4.2312,.9063,-3.4448;-4.234,-.8514,-3.4406;-4.719,.0315,-1.9758;.5171,.0538,-4.6166;.251,.9553,-5.1775;1.5953,.0293,-4.4759;.2164,-.8007,-5.2306;1.8634,2.5961,-2.2247;.7855,2.4764,-2.0754;2.3637,3.6493,-1.2178;1.7411,4.5486,-1.2872;2.3238,3.2793,-.1919;3.3958,3.9482,-1.4332;2.0861,3.1305,-3.6565;1.582,4.096,-3.7808;3.1558,3.281,-3.8441;1.7083,2.4495,-4.4218;1.8067,-2.5851,-2.262;.735,-2.4465,-2.0887;2.3043,-3.6679,-1.2857;2.302,-3.3131,-.2534;1.655,-4.5482,-1.3512;3.3214,-3.992,-1.534;1.9848,-3.0941,-3.7091;3.0466,-3.2553,-3.9293;1.464,-4.05,-3.8378;1.5942,-2.393,-4.4498;/R:/0/N:37,41,47,51,65,69,75,79,55,59,31,22,29,30,20,21,13,35,45,63,73,12,11,27,28,18,19,26,17,16,15,10;5,1,2,3,4,7,8;6;9/E:(1,2,3,4,5,6,7,8)(9,10)(11,12)(13,14,15,16)(18,19,20,21)(22,23)(24,25,26,27)(28,29)(30,31);(2,3,4,5,6,7);;/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.2;1.6,2.1,3.1,4.1,5.1,6.1,7.1;; 0.0829432 0.0649246 0.0550157 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1265 1265 1265 1265 1265 MxSgAt= 82 MxSgA2= 82. 1 Closed 1 1 1 -5638.52536846646 -5638.43146332368 0.093905142783 -5639.03938429917 -0.607920975486 -5629.37632468805 9.663059611119 -5639.76312438302 -10.386799694978 -5640.02577604996 -0.262651666937 -5640.03484215564 -0.009066105678 -5640.04688152867 -0.012039373032 -5640.04834934070 -0.001467812028 -5640.04850201883 -0.000152678134 -5640.04853598844 -0.000033969602 -5640.04854488372 -0.000008895289 -5640.04854671691 -0.000001833181 -5640.04854687029 -0.000000153386 -5640.04854688739 -0.000000017102 -5640.04854689500 -0.000000007602 -5640.04854689573 -0.000000000739 -5640.04854689697 -0.000000001233 -5640.04854689693 0.000000000040 -5640.04854689693 -0.000000000002 -5640.04854690 20 5.625404732380e+03 -3.095382061465e+04 1.089019110687e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 5553866 IEndB= 5553866 NGot= 5502926848 MDV= 5499224293 LenX= 5499224293 LenY= 5497389623 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. Fock matrices will be formed incrementally for 20 cycles. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. 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. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924837 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. 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. FoF2E skips out because all densities are zero. FoF2E skips out because all densities are zero. FoF2E skips out because all densities are zero. There are 249 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 249. 249 vectors produced by pass 0 Test12= 1.93D-17 1.00D-11 XBig12= 2.07D+03 2.28D+01. AX will form 72 AO Fock derivatives at one time. 249 vectors produced by pass 1 Test12= 1.93D-17 1.00D-11 XBig12= 1.13D+02 3.09D+00. 249 vectors produced by pass 2 Test12= 1.93D-17 1.00D-11 XBig12= 3.76D-01 1.25D-01. 249 vectors produced by pass 3 Test12= 1.93D-17 1.00D-11 XBig12= 2.68D-03 8.92D-03. 249 vectors produced by pass 4 Test12= 1.93D-17 1.00D-11 XBig12= 1.03D-05 5.23D-04. 249 vectors produced by pass 5 Test12= 1.93D-17 1.00D-11 XBig12= 1.78D-08 1.47D-05. 229 vectors produced by pass 6 Test12= 1.93D-17 1.00D-11 XBig12= 2.58D-11 8.79D-07. 70 vectors produced by pass 7 Test12= 1.93D-17 1.00D-11 XBig12= 4.09D-14 3.01D-08. 33 vectors produced by pass 8 Test12= 1.93D-17 1.00D-11 XBig12= 5.90D-17 9.25D-10. 3 vectors produced by pass 9 Test12= 1.93D-17 1.00D-11 XBig12= 1.07D-19 3.73D-11. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 1829 with 249 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 32.0234 Anisotropy = 444.2306 XX= 241.6055 YX= -44.5948 ZX= 118.7299 XY= -87.9625 YY= -108.9203 ZY= 6.5007 XZ= 218.7003 YZ= 15.9910 ZZ= -36.6151 Eigenvalues: -154.1898 -77.9172 328.1771 2 P Isotropic = 148.8256 Anisotropy = 339.2253 XX= 328.2498 YX= 116.6604 ZX= 86.6525 XY= 41.2134 YY= 65.5492 ZY= -20.8883 XZ= 100.1871 YZ= 14.1964 ZZ= 52.6778 Eigenvalues: 7.5060 63.9950 374.9758 3 P Isotropic = 34.8336 Anisotropy = 442.5355 XX= 244.2650 YX= 41.5123 ZX= 119.7588 XY= 81.3217 YY= -103.7141 ZY= -10.5647 XZ= 219.6502 YZ= -18.8377 ZZ= -36.0500 Eigenvalues: -152.0393 -73.3171 329.8573 4 P Isotropic = 146.0926 Anisotropy = 340.5410 XX= 327.1186 YX= -114.1683 ZX= 84.0002 XY= -45.2384 YY= 61.2888 ZY= 21.4604 XZ= 100.5420 YZ= -11.5856 ZZ= 49.8702 Eigenvalues: 3.5046 61.6532 373.1199 5 Co Isotropic = -2727.2664 Anisotropy = 2480.8072 XX= -3523.3514 YX= -14.9120 ZX= 1735.0234 XY= -8.5368 YY= -2078.0409 ZY= -13.6661 XZ= 2107.3757 YZ= -10.5392 ZZ= -2580.4070 Eigenvalues: -5030.0849 -2078.3194 -1073.3950 6 P Isotropic = 412.2471 Anisotropy = 396.9153 XX= 673.8548 YX= -70.4028 ZX= -105.5332 XY= 72.3376 YY= 259.4467 ZY= 153.5858 XZ= 39.6037 YZ= 6.1683 ZZ= 303.4400 Eigenvalues: 197.6815 362.2027 676.8573 7 P Isotropic = 122.1057 Anisotropy = 536.5518 XX= 341.5719 YX= -33.4160 ZX= 214.4736 XY= -110.0652 YY= 47.0059 ZY= 6.4093 XZ= 292.6840 YZ= 15.1557 ZZ= -22.2607 Eigenvalues: -161.2729 47.7831 479.8069 8 P Isotropic = 120.1692 Anisotropy = 538.1407 XX= 342.5791 YX= 27.7282 ZX= 213.6814 XY= 104.4410 YY= 43.8136 ZY= -5.2685 XZ= 294.1916 YZ= -14.1308 ZZ= -25.8849 Eigenvalues: -162.7836 44.3616 478.9297 9 P Isotropic = 411.2419 Anisotropy = 397.8266 XX= 673.7078 YX= 71.3818 ZX= -103.3506 XY= -73.3963 YY= 261.9041 ZY= -153.4151 XZ= 39.7859 YZ= -6.5017 ZZ= 298.1138 Eigenvalues: 197.1272 360.1389 676.4596 10 Si Isotropic = 353.0360 Anisotropy = 167.6842 XX= 208.5623 YX= -0.5560 ZX= 50.8723 XY= 0.9232 YY= 464.8214 ZY= 0.7215 XZ= -85.0717 YZ= 0.4048 ZZ= 385.7242 Eigenvalues: 206.9268 387.3558 464.8254 11 C Isotropic = 25.2228 Anisotropy = 179.5094 XX= -18.6762 YX= 0.2587 ZX= 7.4896 XY= 0.3794 YY= 144.8627 ZY= 2.4474 XZ= 2.5854 YZ= 2.5656 ZZ= -50.5180 Eigenvalues: -51.3260 -17.9012 144.8957 12 C Isotropic = 30.1428 Anisotropy = 173.3010 XX= -29.6040 YX= 0.0157 ZX= -19.8739 XY= 0.1137 YY= 145.6580 ZY= 1.8260 XZ= -21.1754 YZ= 1.7500 ZZ= -25.6256 Eigenvalues: -48.2437 -7.0047 145.6768 13 C Isotropic = 98.0171 Anisotropy = 84.1440 XX= 107.5955 YX= 0.5218 ZX= -37.2284 XY= -0.2567 YY= 154.0840 ZY= 1.9244 XZ= -36.3423 YZ= 1.5508 ZZ= 32.3719 Eigenvalues: 17.3536 122.5847 154.1131 14 H Isotropic = 26.4134 Anisotropy = 7.2448 XX= 30.5231 YX= 0.0014 ZX= -1.6701 XY= 0.0202 YY= 22.0352 ZY= -0.0541 XZ= -1.9545 YZ= -0.0597 ZZ= 26.6819 Eigenvalues: 22.0345 25.9625 31.2433 15 N Isotropic = 99.9515 Anisotropy = 120.9099 XX= 5.8163 YX= 1.1290 ZX= -0.4792 XY= -0.6778 YY= 180.5522 ZY= 0.5007 XZ= 22.8565 YZ= 0.6865 ZZ= 113.4860 Eigenvalues: 4.6657 114.6307 180.5581 16 N Isotropic = 88.1691 Anisotropy = 128.7191 XX= 26.4089 YX= -1.2953 ZX= 119.9934 XY= -0.2743 YY= 173.9776 ZY= -0.3001 XZ= 47.3028 YZ= 1.2661 ZZ= 64.1207 Eigenvalues: -40.4862 131.0115 173.9818 17 C Isotropic = 62.3874 Anisotropy = 106.1140 XX= -19.1611 YX= 0.9317 ZX= -9.0333 XY= 1.0821 YY= 74.9928 ZY= -0.4485 XZ= -24.0463 YZ= -0.2222 ZZ= 131.3303 Eigenvalues: -20.9671 74.9992 133.1300 18 C Isotropic = 54.8518 Anisotropy = 177.8021 XX= 10.3478 YX= 11.6665 ZX= -14.8135 XY= -1.0401 YY= -17.7632 ZY= 5.7992 XZ= -14.1935 YZ= 4.9384 ZZ= 171.9708 Eigenvalues: -19.0699 10.2387 173.3865 19 C Isotropic = 54.9724 Anisotropy = 177.4313 XX= 10.1624 YX= -12.0205 ZX= -14.7665 XY= 0.8613 YY= -16.9360 ZY= -8.4176 XZ= -13.9264 YZ= -7.8466 ZZ= 171.6907 Eigenvalues: -18.6654 10.3226 173.2599 20 C Isotropic = 71.2515 Anisotropy = 172.6959 XX= 34.7597 YX= -37.6705 ZX= -12.8668 XY= -27.6280 YY= -5.9176 ZY= 0.2662 XZ= -14.2218 YZ= 7.7761 ZZ= 184.9124 Eigenvalues: -24.0903 51.4627 186.3821 21 C Isotropic = 71.0802 Anisotropy = 172.8852 XX= 35.9049 YX= 37.0149 ZX= -12.2094 XY= 27.1428 YY= -7.2659 ZY= -3.3811 XZ= -14.6610 YZ= -10.8906 ZZ= 184.6015 Eigenvalues: -24.3455 51.2490 186.3369 22 C Isotropic = 69.2568 Anisotropy = 174.9755 XX= -25.2709 YX= 0.8922 ZX= -18.2438 XY= 0.8114 YY= 48.3732 ZY= -1.1249 XZ= -13.9763 YZ= -1.0954 ZZ= 184.6681 Eigenvalues: -26.5078 48.3710 185.9071 23 H Isotropic = 24.5205 Anisotropy = 8.6230 XX= 28.9853 YX= -2.3501 ZX= -0.6924 XY= -3.3027 YY= 24.0320 ZY= -0.9982 XZ= 0.1315 YZ= -1.0019 ZZ= 20.5443 Eigenvalues: 20.1384 23.1540 30.2692 24 H Isotropic = 24.5109 Anisotropy = 8.6907 XX= 29.1103 YX= 2.3031 ZX= -0.6594 XY= 3.2126 YY= 23.9084 ZY= 1.0354 XZ= 0.2134 YZ= 1.0457 ZZ= 20.5141 Eigenvalues: 20.0947 23.1334 30.3047 25 H Isotropic = 24.5794 Anisotropy = 2.7389 XX= 26.2614 YX= 0.0025 ZX= -0.7579 XY= 0.0155 YY= 26.2891 ZY= 0.0545 XZ= -0.9749 YZ= 0.0711 ZZ= 21.1876 Eigenvalues: 21.0430 26.2899 26.4053 26 C Isotropic = 65.5675 Anisotropy = 107.9891 XX= 76.1963 YX= -0.6001 ZX= 67.7274 XY= -0.8471 YY= 79.0207 ZY= 0.3890 XZ= 85.8338 YZ= 0.4174 ZZ= 41.4856 Eigenvalues: -19.8827 79.0249 137.5603 27 C Isotropic = 54.3272 Anisotropy = 181.3569 XX= 107.1556 YX= 5.2236 ZX= 83.0503 XY= -5.0316 YY= -17.4392 ZY= -5.1665 XZ= 83.2351 YZ= -13.1199 ZZ= 73.2653 Eigenvalues: -19.6466 7.3965 175.2318 28 C Isotropic = 54.2641 Anisotropy = 181.4343 XX= 107.2295 YX= -6.4835 ZX= 82.9039 XY= 3.8479 YY= -17.8659 ZY= 3.7483 XZ= 83.3229 YZ= 11.6493 ZZ= 73.4286 Eigenvalues: -19.7684 7.3404 175.2203 29 C Isotropic = 72.0965 Anisotropy = 171.6358 XX= 127.7833 YX= -31.9112 ZX= 71.2380 XY= -21.0985 YY= -5.8272 ZY= 18.8796 XZ= 75.1487 YZ= 20.5949 ZZ= 94.3332 Eigenvalues: -23.3715 53.1405 186.5203 30 C Isotropic = 72.0724 Anisotropy = 171.5860 XX= 127.4286 YX= 30.9480 ZX= 71.9411 XY= 20.1275 YY= -5.0536 ZY= -20.3742 XZ= 75.4496 YZ= -22.1672 ZZ= 93.8423 Eigenvalues: -23.3987 53.1528 186.4631 31 C Isotropic = 68.5224 Anisotropy = 174.9353 XX= 98.6873 YX= -0.8817 ZX= 106.4425 XY= -0.8202 YY= 49.4150 ZY= -0.0287 XZ= 103.6854 YZ= -0.0025 ZZ= 57.4647 Eigenvalues: -28.9941 49.4153 185.1459 32 H Isotropic = 24.4859 Anisotropy = 8.7302 XX= 25.1005 YX= -0.7996 ZX= -4.5916 XY= -1.6226 YY= 24.2728 ZY= 2.7024 XZ= -4.6091 YZ= 2.2000 ZZ= 24.0842 Eigenvalues: 19.6982 23.4533 30.3060 33 H Isotropic = 24.4879 Anisotropy = 8.7166 XX= 25.1100 YX= 0.8658 ZX= -4.5752 XY= 1.6985 YY= 24.3457 ZY= -2.7006 XZ= -4.5546 YZ= -2.2055 ZZ= 24.0081 Eigenvalues: 19.7138 23.4510 30.2990 34 H Isotropic = 24.3645 Anisotropy = 3.2647 XX= 24.1012 YX= 0.0247 ZX= -3.2660 XY= 0.0261 YY= 26.4686 ZY= 0.0296 XZ= -2.9953 YZ= 0.0330 ZZ= 22.5238 Eigenvalues: 20.0837 26.4688 26.5410 35 C Isotropic = 163.3931 Anisotropy = 8.8230 XX= 163.3532 YX= -2.0757 ZX= 8.3879 XY= -5.3892 YY= 166.4708 ZY= 7.3936 XZ= 2.2700 YZ= 2.0541 ZZ= 160.3554 Eigenvalues: 153.5206 167.3836 169.2751 36 H Isotropic = 29.0737 Anisotropy = 9.9493 XX= 31.9950 YX= 5.1616 ZX= -1.2222 XY= 3.5348 YY= 29.1232 ZY= -1.5310 XZ= -2.2677 YZ= -1.6141 ZZ= 26.1029 Eigenvalues: 25.4265 26.0881 35.7066 37 C Isotropic = 168.6965 Anisotropy = 34.1426 XX= 172.3293 YX= 11.7384 ZX= 15.4580 XY= 9.5189 YY= 163.3495 ZY= 8.2372 XZ= 10.8028 YZ= 9.8643 ZZ= 170.4108 Eigenvalues: 156.2751 158.3562 191.4583 38 H Isotropic = 30.7534 Anisotropy = 10.8951 XX= 27.8984 YX= 2.8847 ZX= 1.7801 XY= 0.9060 YY= 33.8386 ZY= 4.3800 XZ= 0.7931 YZ= 5.7255 ZZ= 30.5231 Eigenvalues: 26.8543 27.3891 38.0167 39 H Isotropic = 31.1139 Anisotropy = 9.6565 XX= 35.5178 YX= 5.0317 ZX= -1.2594 XY= 3.3613 YY= 28.8060 ZY= -0.3983 XZ= -0.2260 YZ= 1.7738 ZZ= 29.0178 Eigenvalues: 26.4426 29.3474 37.5516 40 H Isotropic = 30.9739 Anisotropy = 7.2554 XX= 28.5882 YX= 2.9382 ZX= 5.4406 XY= 2.6919 YY= 31.3532 ZY= -2.9922 XZ= 3.1622 YZ= -2.2614 ZZ= 32.9804 Eigenvalues: 24.0046 33.1064 35.8108 41 C Isotropic = 170.0416 Anisotropy = 25.1277 XX= 162.0243 YX= -0.2963 ZX= 7.3784 XY= -5.5811 YY= 174.8690 ZY= -12.9238 XZ= 9.2478 YZ= -7.4367 ZZ= 173.2315 Eigenvalues: 157.2168 166.1146 186.7934 42 H Isotropic = 30.7008 Anisotropy = 9.2847 XX= 28.4823 YX= -1.5156 ZX= -0.6458 XY= -1.5259 YY= 36.5197 ZY= 1.2824 XZ= -1.0599 YZ= 0.3378 ZZ= 27.1005 Eigenvalues: 26.6931 28.5188 36.8906 43 H Isotropic = 30.0062 Anisotropy = 9.6212 XX= 32.2141 YX= 5.0153 ZX= 2.5521 XY= 4.4307 YY= 29.5036 ZY= -1.1253 XZ= 4.2726 YZ= -0.6612 ZZ= 28.3008 Eigenvalues: 23.9865 29.6117 36.4203 44 H Isotropic = 30.5840 Anisotropy = 9.3693 XX= 30.8011 YX= 2.1476 ZX= -3.4531 XY= 3.2847 YY= 31.1193 ZY= -3.0422 XZ= -3.9001 YZ= -2.8849 ZZ= 29.8316 Eigenvalues: 26.5301 28.3918 36.8302 45 C Isotropic = 163.4508 Anisotropy = 8.8948 XX= 163.4144 YX= 1.9953 ZX= 8.5391 XY= 5.3512 YY= 166.7559 ZY= -7.2174 XZ= 2.3645 YZ= -1.9711 ZZ= 160.1823 Eigenvalues: 153.5036 167.4683 169.3807 46 H Isotropic = 29.0887 Anisotropy = 9.9082 XX= 31.9623 YX= -5.1441 ZX= -1.2774 XY= -3.5009 YY= 29.0662 ZY= 1.6083 XZ= -2.3087 YZ= 1.7040 ZZ= 26.2376 Eigenvalues: 25.4522 26.1196 35.6941 47 C Isotropic = 169.9828 Anisotropy = 25.0744 XX= 161.8932 YX= 0.0721 ZX= 7.4717 XY= 5.3825 YY= 174.5417 ZY= 12.8421 XZ= 9.5827 YZ= 7.3363 ZZ= 173.5136 Eigenvalues: 156.9648 166.2846 186.6991 48 H Isotropic = 29.9993 Anisotropy = 9.7028 XX= 32.2021 YX= -5.1110 ZX= 2.4736 XY= -4.5406 YY= 29.4529 ZY= 1.1270 XZ= 4.2447 YZ= 0.6344 ZZ= 28.3428 Eigenvalues: 23.9519 29.5782 36.4678 49 H Isotropic = 30.6979 Anisotropy = 9.2782 XX= 28.4919 YX= 1.5257 ZX= -0.6120 XY= 1.5536 YY= 36.5336 ZY= -1.1307 XZ= -1.0325 YZ= -0.1870 ZZ= 27.0684 Eigenvalues: 26.6925 28.5180 36.8834 50 H Isotropic = 30.5848 Anisotropy = 9.3710 XX= 30.8049 YX= -2.1293 ZX= -3.4417 XY= -3.2492 YY= 31.0329 ZY= 3.0910 XZ= -3.8946 YZ= 2.9178 ZZ= 29.9165 Eigenvalues: 26.5725 28.3498 36.8321 51 C Isotropic = 168.6759 Anisotropy = 34.1973 XX= 172.5521 YX= -12.0444 ZX= 15.1154 XY= -9.6710 YY= 163.5530 ZY= -8.4028 XZ= 10.6332 YZ= -10.1370 ZZ= 169.9227 Eigenvalues: 156.1988 158.3549 191.4741 52 H Isotropic = 31.1166 Anisotropy = 9.6308 XX= 35.5610 YX= -4.9581 ZX= -1.3713 XY= -3.2951 YY= 28.7980 ZY= 0.3532 XZ= -0.2933 YZ= -1.8286 ZZ= 28.9909 Eigenvalues: 26.4326 29.3801 37.5372 53 H Isotropic = 30.7576 Anisotropy = 10.9215 XX= 27.8975 YX= -2.9581 ZX= 1.7719 XY= -0.9637 YY= 34.0741 ZY= -4.2725 XZ= 0.8362 YZ= -5.6424 ZZ= 30.3011 Eigenvalues: 26.8802 27.3539 38.0386 54 H Isotropic = 30.9665 Anisotropy = 7.2673 XX= 28.5658 YX= -3.0832 ZX= 5.3695 XY= -2.7895 YY= 31.2162 ZY= 2.9611 XZ= 3.0899 YZ= 2.2169 ZZ= 33.1174 Eigenvalues: 23.9793 33.1088 35.8113 55 C Isotropic = 169.0325 Anisotropy = 23.3382 XX= 184.0300 YX= -0.1580 ZX= 1.1110 XY= -0.0006 YY= 162.3266 ZY= -0.2022 XZ= 6.2045 YZ= -0.0161 ZZ= 160.7411 Eigenvalues: 160.1758 162.3304 184.5914 56 H Isotropic = 29.8445 Anisotropy = 8.5416 XX= 28.7288 YX= -2.8470 ZX= 4.0012 XY= -2.6476 YY= 29.8001 ZY= -3.1349 XZ= 1.3739 YZ= -2.7180 ZZ= 31.0044 Eigenvalues: 26.4396 27.5549 35.5389 57 H Isotropic = 29.8266 Anisotropy = 8.4943 XX= 28.6649 YX= 2.8278 ZX= 4.0418 XY= 2.6777 YY= 29.8370 ZY= 3.0356 XZ= 1.4451 YZ= 2.6209 ZZ= 30.9779 Eigenvalues: 26.3710 27.6193 35.4895 58 H Isotropic = 30.5650 Anisotropy = 6.9698 XX= 30.8851 YX= -0.1195 ZX= 2.6420 XY= -0.0696 YY= 26.4081 ZY= -0.0057 XZ= 1.1005 YZ= -0.0323 ZZ= 34.4018 Eigenvalues: 26.4061 30.0774 35.2115 59 C Isotropic = 168.6452 Anisotropy = 22.6823 XX= 168.2410 YX= 0.0920 ZX= -9.1325 XY= 0.6639 YY= 163.0950 ZY= -0.1431 XZ= -14.7162 YZ= -0.1234 ZZ= 174.5997 Eigenvalues: 159.0676 163.1014 183.7667 60 H Isotropic = 29.6845 Anisotropy = 8.3532 XX= 26.9303 YX= 0.3449 ZX= -0.1414 XY= -0.0667 YY= 30.0960 ZY= -4.1385 XZ= 2.2154 YZ= -3.8872 ZZ= 32.0274 Eigenvalues: 26.1512 27.6490 35.2534 61 H Isotropic = 30.2658 Anisotropy = 7.2093 XX= 30.3693 YX= -0.0956 ZX= 1.1124 XY= -0.0928 YY= 26.2354 ZY= -0.0825 XZ= 2.9497 YZ= -0.1106 ZZ= 34.1927 Eigenvalues: 26.2329 29.4925 35.0720 62 H Isotropic = 29.7075 Anisotropy = 8.4262 XX= 27.0294 YX= -0.0901 ZX= -0.0865 XY= 0.2697 YY= 29.6214 ZY= 4.0809 XZ= 2.3500 YZ= 3.7407 ZZ= 32.4718 Eigenvalues: 26.3271 27.4704 35.3250 63 C Isotropic = 163.0912 Anisotropy = 9.3021 XX= 156.3234 YX= -4.6738 ZX= -4.2311 XY= -8.7842 YY= 165.7892 ZY= -0.3136 XZ= 2.0264 YZ= -0.5152 ZZ= 167.1611 Eigenvalues: 152.7348 167.2463 169.2926 64 H Isotropic = 28.4221 Anisotropy = 9.5014 XX= 30.4954 YX= 4.1879 ZX= -3.6454 XY= 3.1886 YY= 29.0397 ZY= -1.6247 XZ= -2.6782 YZ= -1.1136 ZZ= 25.7312 Eigenvalues: 24.0961 26.4139 34.7564 65 C Isotropic = 170.4592 Anisotropy = 24.7745 XX= 161.2090 YX= 4.6592 ZX= 4.9557 XY= 4.7373 YY= 174.3768 ZY= 12.5245 XZ= 3.6743 YZ= 8.0680 ZZ= 175.7918 Eigenvalues: 159.5953 164.8068 186.9755 66 H Isotropic = 30.7403 Anisotropy = 9.3439 XX= 28.7130 YX= -1.1224 ZX= -1.3314 XY= -2.0496 YY= 36.5142 ZY= 0.2867 XZ= -0.5805 YZ= 1.7846 ZZ= 26.9936 Eigenvalues: 26.5572 28.6941 36.9696 67 H Isotropic = 30.3114 Anisotropy = 8.1239 XX= 27.2309 YX= 3.8703 ZX= -1.8315 XY= 3.2698 YY= 29.6900 ZY= -3.1086 XZ= -0.9819 YZ= -0.8940 ZZ= 34.0133 Eigenvalues: 24.6845 30.5223 35.7273 68 H Isotropic = 30.6871 Anisotropy = 9.1285 XX= 34.0869 YX= 3.5035 ZX= -0.7585 XY= 4.3157 YY= 31.0816 ZY= -0.4659 XZ= 0.3947 YZ= 1.0198 ZZ= 26.8927 Eigenvalues: 26.8229 28.4656 36.7727 69 C Isotropic = 167.8930 Anisotropy = 34.7660 XX= 157.8461 YX= 1.4171 ZX= -4.7539 XY= 0.7204 YY= 162.9106 ZY= -13.5443 XZ= 0.3267 YZ= -16.3145 ZZ= 182.9222 Eigenvalues: 154.9405 157.6681 191.0703 70 H Isotropic = 30.6692 Anisotropy = 10.8534 XX= 27.6765 YX= -1.8574 ZX= 0.5604 XY= -2.3050 YY= 34.1725 ZY= -3.7721 XZ= 1.5484 YZ= -5.8529 ZZ= 30.1585 Eigenvalues: 26.7634 27.3393 37.9048 71 H Isotropic = 31.0256 Anisotropy = 9.3191 XX= 33.2147 YX= 2.1935 ZX= -2.6694 XY= 2.5877 YY= 28.8370 ZY= -2.1225 XZ= -3.5240 YZ= -4.5391 ZZ= 31.0253 Eigenvalues: 26.4220 29.4165 37.2384 72 H Isotropic = 30.7866 Anisotropy = 7.0044 XX= 26.5161 YX= 3.6114 ZX= 0.9430 XY= 3.9786 YY= 31.0444 ZY= -0.0453 XZ= 3.3243 YZ= -0.4804 ZZ= 34.7995 Eigenvalues: 23.9939 32.9098 35.4563 73 C Isotropic = 163.0510 Anisotropy = 9.2726 XX= 156.4323 YX= 4.7105 ZX= -4.2228 XY= 8.6464 YY= 165.6873 ZY= 0.1172 XZ= 2.2761 YZ= 0.1780 ZZ= 167.0334 Eigenvalues: 152.8736 167.0467 169.2328 74 H Isotropic = 28.3967 Anisotropy = 9.6512 XX= 30.2860 YX= -4.1513 ZX= -3.8305 XY= -3.1788 YY= 29.0848 ZY= 1.7672 XZ= -2.9604 YZ= 1.2579 ZZ= 25.8195 Eigenvalues: 23.9374 26.4219 34.8309 75 C Isotropic = 170.5792 Anisotropy = 24.7403 XX= 161.1960 YX= -4.5829 ZX= 5.0302 XY= -4.7047 YY= 175.1692 ZY= -12.5684 XZ= 3.9898 YZ= -7.7968 ZZ= 175.3725 Eigenvalues: 159.5745 165.0905 187.0728 76 H Isotropic = 30.3350 Anisotropy = 7.7132 XX= 27.2079 YX= -3.7008 ZX= -1.5729 XY= -3.1761 YY= 29.7606 ZY= 2.9391 XZ= -0.7769 YZ= 0.7573 ZZ= 34.0365 Eigenvalues: 24.8156 30.7123 35.4771 77 H Isotropic = 30.7283 Anisotropy = 9.3210 XX= 28.8368 YX= 1.2651 ZX= -1.3631 XY= 2.2027 YY= 36.4334 ZY= -0.2225 XZ= -0.6194 YZ= -1.6911 ZZ= 26.9145 Eigenvalues: 26.4900 28.7525 36.9422 78 H Isotropic = 30.6675 Anisotropy = 9.2263 XX= 33.9072 YX= -3.6053 ZX= -0.9366 XY= -4.4139 YY= 31.2804 ZY= 0.6018 XZ= 0.1696 YZ= -0.8702 ZZ= 26.8149 Eigenvalues: 26.7414 28.4427 36.8184 79 C Isotropic = 168.0703 Anisotropy = 34.4893 XX= 157.9820 YX= -1.0278 ZX= -3.7198 XY= -0.3681 YY= 162.5495 ZY= 13.0968 XZ= 1.2821 YZ= 15.7759 ZZ= 183.6794 Eigenvalues: 155.2233 157.9244 191.0632 80 H Isotropic = 31.0333 Anisotropy = 9.3545 XX= 33.0015 YX= -2.1748 ZX= -2.7615 XY= -2.5649 YY= 28.8053 ZY= 2.1548 XZ= -3.5339 YZ= 4.5729 ZZ= 31.2931 Eigenvalues: 26.4579 29.3724 37.2696 81 H Isotropic = 30.6661 Anisotropy = 10.7898 XX= 27.7945 YX= 2.0505 ZX= 0.6911 XY= 2.4338 YY= 33.9429 ZY= 3.7421 XZ= 1.7362 YZ= 5.8092 ZZ= 30.2610 Eigenvalues: 26.7958 27.3433 37.8593 82 H Isotropic = 30.7849 Anisotropy = 7.0160 XX= 26.3975 YX= -3.5673 ZX= 1.0561 XY= -3.9660 YY= 31.2828 ZY= 0.0093 XZ= 3.4612 YZ= 0.3341 ZZ= 34.6745 Eigenvalues: 23.9491 32.9434 35.4622 Max diff in PS couplings: IJMax= 5 1 Diff= 2.70D-06 IJMaxR= 82 9 DiffR= 2.55D-05 There are 574 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 574. 492 vectors produced by pass 0 Test12= 1.93D-17 1.00D-11 XBig12= 3.32D+02 4.59D+00. 492 vectors produced by pass 1 Test12= 1.93D-17 1.00D-11 XBig12= 3.66D+01 1.73D+00. 492 vectors produced by pass 2 Test12= 1.93D-17 1.00D-11 XBig12= 4.14D-01 8.67D-02. 492 vectors produced by pass 3 Test12= 1.93D-17 1.00D-11 XBig12= 5.43D-03 1.78D-02. 492 vectors produced by pass 4 Test12= 1.93D-17 1.00D-11 XBig12= 2.44D-05 7.83D-04. 492 vectors produced by pass 5 Test12= 1.93D-17 1.00D-11 XBig12= 7.71D-08 2.68D-05. 457 vectors produced by pass 6 Test12= 1.93D-17 1.00D-11 XBig12= 1.25D-10 1.60D-06. 184 vectors produced by pass 7 Test12= 1.93D-17 1.00D-11 XBig12= 1.31D-13 3.75D-08. 61 vectors produced by pass 8 Test12= 1.93D-17 1.00D-11 XBig12= 1.59D-16 1.39D-09. 21 vectors produced by pass 9 Test12= 1.93D-17 1.00D-11 XBig12= 2.53D-19 4.65D-11. InvSVY: IOpt=1 It= 1 EMax= 6.00D-15 Solved reduced A of dimension 3675 with 492 vectors. Max diff in FC couplings: IJMax= 6 5 Diff= 1.47D-04 IJMaxR= 41 20 DiffR= 6.04D-02 Max diff in SD couplings: IJMax= 5 1 Diff= 8.63D-06 IJMaxR= 59 4 DiffR= 9.12D-04 There are a total of 676386 grid points. ElSum from density= 780.0008068248 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.405430D+01 0.000000D+00 3 -0.557332D+02 -0.513465D+02 0.000000D+00 4 -0.515838D+02 -0.543519D+02 0.405617D+01 0.000000D+00 5 0.158539D+02 0.872137D+01 0.160674D+02 0.848532D+01 0.000000D+00 6 -0.745238D+00 -0.192369D+00 0.102567D+02 -0.131992D+01 0.249518D+02 7 -0.269926D+01 0.980167D+01 -0.165396D+01 -0.463567D+00 0.230071D+02 8 -0.165354D+01 -0.471003D+00 -0.271348D+01 0.979789D+01 0.226759D+02 9 0.994122D+01 -0.138867D+01 -0.731834D+00 -0.333477D+00 0.247674D+02 10 0.860385D+00 -0.113607D+01 0.805534D+00 -0.103448D+01 0.658922D+01 11 -0.212684D-01 0.206332D-01 -0.223072D-01 0.232140D-01 -0.306510D+00 12 -0.179496D-01 -0.389535D-01 -0.201236D-01 -0.370502D-01 0.565776D+00 13 -0.155359D-01 -0.432868D-02 -0.162956D-01 -0.579721D-02 0.139843D+00 14 0.126345D-02 -0.868239D-04 0.130512D-02 0.111226D-03 -0.164919D-01 15 0.169573D+00 0.304457D+00 0.179429D+00 0.315995D+00 -0.162996D+01 16 -0.539142D+00 -0.685769D+00 -0.578088D+00 -0.690458D+00 0.151180D+02 17 -0.176690D+00 -0.630579D-02 -0.166051D+00 -0.392824D-02 0.146501D+00 18 0.523255D+00 0.746025D-02 0.209058D+00 -0.246178D-01 0.226469D+00 19 0.226288D+00 -0.179727D-01 0.559920D+00 0.727675D-02 0.219124D+00 20 0.873311D+00 0.173081D-02 -0.300392D+00 0.517518D-01 0.309117D-03 21 -0.310564D+00 0.522451D-01 0.946018D+00 0.603886D-02 -0.131387D-02 22 0.502896D+00 0.181975D-01 0.586884D+00 0.168149D-01 0.112273D+00 23 0.112410D+00 0.590632D-04 0.212794D-01 -0.401410D-03 -0.281439D-02 24 0.226357D-01 -0.364777D-03 0.112649D+00 -0.718887D-03 -0.211550D-02 25 -0.296345D-01 -0.319598D-02 -0.290373D-01 -0.275621D-02 -0.590863D-02 26 0.172691D-01 0.145676D-01 0.178911D-01 0.147914D-01 0.102635D+00 27 -0.905295D-02 -0.331141D-02 0.556166D-02 0.479335D-01 -0.514339D-01 28 0.519025D-02 0.498152D-01 -0.853785D-02 -0.253408D-02 -0.568709D-01 29 -0.127692D-01 -0.294876D-01 -0.343958D-02 -0.225253D-01 0.345643D+00 30 -0.292527D-02 -0.230380D-01 -0.132539D-01 -0.287385D-01 0.343842D+00 31 -0.567880D-02 0.139511D-01 -0.568307D-02 0.136088D-01 -0.103187D+00 32 0.924773D-03 0.277059D-02 0.221384D-03 0.225112D-02 -0.259307D-01 33 0.170023D-03 0.232387D-02 0.958108D-03 0.269500D-02 -0.258811D-01 34 0.172662D-03 -0.119691D-02 0.164007D-03 -0.116409D-02 0.112305D-01 35 -0.333839D-01 0.125150D-01 -0.753278D-01 -0.363124D-01 0.122723D+01 36 -0.461523D-02 -0.119976D-02 -0.113682D-01 -0.265775D-02 0.966616D-01 37 -0.934122D-02 -0.111063D-01 -0.259730D-01 0.755162D-02 0.162642D+00 38 0.148787D-03 0.105480D-03 0.562750D-03 0.103596D-02 -0.775528D-02 39 -0.318194D-02 -0.261090D-03 -0.677350D-02 -0.229466D-02 0.814979D-01 40 -0.144031D-03 -0.221734D-03 -0.349612D-03 -0.295608D-03 0.987591D-02 41 -0.175423D-01 -0.205043D-01 -0.470533D-01 -0.361178D-01 0.129905D+01 42 0.283129D-03 0.310752D-03 0.123478D-02 0.488779D-03 -0.117964D-01 43 -0.361957D-02 -0.244206D-02 -0.619197D-02 0.331088D-03 0.766524D-01 44 -0.379041D-02 -0.817688D-03 -0.497456D-02 -0.129292D-02 0.530523D-01 45 -0.712431D-01 -0.366668D-01 -0.333083D-01 0.124841D-01 0.121693D+01 46 -0.113475D-01 -0.276440D-02 -0.475252D-02 -0.121314D-02 0.987366D-01 47 -0.455784D-01 -0.378664D-01 -0.174644D-01 -0.205105D-01 0.131995D+01 48 -0.631042D-02 0.343404D-03 -0.378614D-02 -0.235872D-02 0.777326D-01 49 0.115921D-02 0.502687D-03 0.264652D-03 0.319666D-03 -0.117798D-01 50 -0.513197D-02 -0.142582D-02 -0.398316D-02 -0.774907D-03 0.558949D-01 51 -0.260698D-01 0.758459D-02 -0.977499D-02 -0.115733D-01 0.169947D+00 52 -0.653031D-02 -0.232662D-02 -0.317141D-02 -0.200959D-03 0.807880D-01 53 0.554734D-03 0.105630D-02 0.173041D-03 0.121470D-03 -0.799917D-02 54 -0.363188D-03 -0.329298D-03 -0.151989D-03 -0.214244D-03 0.104288D-01 55 0.658553D-02 -0.996607D-02 0.628112D-02 -0.107380D-01 0.384134D+00 56 0.256147D-02 -0.198202D-02 -0.415731D-03 0.202788D-02 0.215105D-01 57 -0.377944D-03 0.208775D-02 0.231934D-02 -0.168784D-02 0.194454D-01 58 0.128350D-02 0.187897D-03 0.133862D-02 0.123873D-03 0.370738D-02 59 0.171742D-01 0.194140D-01 0.183485D-01 0.204078D-01 -0.901648D-01 60 0.143190D-03 -0.145413D-02 0.527424D-02 0.213829D-02 0.121653D-01 61 0.142976D-02 0.380994D-03 0.154302D-02 0.490483D-03 -0.756556D-03 62 0.524182D-02 0.193799D-02 -0.826481D-04 -0.137320D-02 0.109430D-01 63 -0.197130D+00 -0.108017D-02 -0.361099D-01 0.148928D-01 0.532267D-01 64 0.727490D-02 -0.629406D-03 0.542877D-02 0.220683D-03 0.588743D-02 65 0.212339D+01 -0.492766D-02 0.150319D-01 0.826256D-01 -0.378475D+00 66 0.688373D-01 -0.483655D-04 -0.186834D-02 0.115284D-02 0.782640D-02 67 0.411435D-01 0.337490D-02 0.563804D-02 0.413790D-02 0.597263D-02 68 -0.491158D-01 0.212620D-02 -0.171597D-02 -0.773928D-03 -0.243661D-02 69 0.664912D+00 -0.204352D-02 0.119884D+00 -0.198421D-03 0.577867D-01 70 -0.412959D-02 0.295471D-03 -0.793751D-03 -0.623264D-03 -0.900262D-03 71 -0.636561D-02 0.197006D-03 -0.227770D-02 0.147911D-02 -0.244379D-02 72 0.611869D-02 0.153480D-03 -0.166843D-02 -0.243302D-03 -0.287251D-02 73 -0.396017D-01 0.159869D-01 -0.195334D+00 -0.105501D-02 0.694065D-01 74 0.628825D-02 0.286470D-03 0.815696D-02 -0.705909D-03 0.490305D-02 75 0.886583D-02 0.690845D-01 0.179913D+01 -0.198006D-02 -0.361027D+00 76 0.610606D-02 0.297334D-02 0.420652D-01 0.306596D-02 0.452606D-02 77 -0.263560D-02 0.321589D-03 0.538120D-01 0.247250D-03 0.792511D-02 78 -0.150847D-02 -0.339841D-03 -0.477390D-01 0.213803D-02 -0.359896D-02 79 0.130166D+00 -0.595214D-03 0.651954D+00 -0.338561D-02 0.543042D-01 80 -0.236404D-02 0.152376D-02 -0.613822D-02 0.242554D-03 -0.179478D-02 81 -0.186339D-03 -0.514129D-03 -0.352459D-02 0.392942D-03 -0.101970D-02 82 -0.184302D-02 -0.299893D-03 0.444626D-02 0.186708D-03 -0.269928D-02 6 7 8 9 10 6 0.000000D+00 7 -0.818184D+02 0.000000D+00 8 0.584697D+01 -0.682945D+02 0.000000D+00 9 -0.505866D+01 0.579191D+01 -0.819620D+02 0.000000D+00 10 -0.698482D+02 -0.667840D+01 -0.665546D+01 -0.700560D+02 0.000000D+00 11 -0.643115D+00 -0.113126D+00 -0.113489D+00 -0.643642D+00 0.125035D+00 12 -0.667393D+00 -0.126712D+00 -0.127088D+00 -0.663333D+00 -0.483790D+00 13 0.561096D+00 0.494315D-01 0.498995D-01 0.565606D+00 0.572691D+00 14 -0.653855D-01 -0.690435D-02 -0.683748D-02 -0.658595D-01 -0.519213D-02 15 0.127064D+01 -0.211836D+01 -0.213246D+01 0.128717D+01 0.525010D+01 16 -0.189706D+01 -0.120654D+01 -0.119302D+01 -0.189226D+01 -0.720402D+01 17 -0.911567D-01 -0.154930D-01 -0.148961D-01 -0.100519D+00 0.953868D-01 18 0.127739D+00 -0.229119D-01 -0.511441D-03 -0.118764D+00 0.776221D+00 19 -0.123753D+00 -0.246599D-02 -0.190250D-01 0.124032D+00 0.783035D+00 20 0.237278D-02 -0.149410D-01 -0.136036D-01 0.911858D-01 -0.460694D+00 21 0.888198D-01 -0.116226D-01 -0.156094D-01 0.367879D-02 -0.459330D+00 22 0.137061D-01 0.244569D-02 0.299541D-02 0.104032D-01 0.606267D+00 23 0.267232D-02 0.130562D-02 0.392397D-02 -0.415466D-02 0.474784D-01 24 -0.405975D-02 0.369250D-02 0.136709D-02 0.254755D-02 0.467939D-01 25 -0.241862D-04 0.421881D-04 0.330580D-04 0.874409D-04 -0.666506D-01 26 -0.228977D+00 0.226072D+00 0.224650D+00 -0.231934D+00 0.377953D+00 27 0.960569D-01 0.933676D-01 -0.319745D-01 0.127830D+00 0.897859D+00 28 0.126665D+00 -0.279613D-01 0.869708D-01 0.943925D-01 0.894421D+00 29 0.390312D-01 0.323833D+00 -0.693274D-02 -0.448224D-01 -0.592823D+00 30 -0.451142D-01 -0.952560D-02 0.321030D+00 0.391281D-01 -0.592954D+00 31 0.340507D-01 -0.132954D-02 -0.524694D-02 0.336197D-01 0.759707D+00 32 0.480863D-02 -0.762266D-03 -0.142431D-03 0.947541D-02 0.558588D-01 33 0.943423D-02 0.138735D-03 -0.874689D-03 0.486521D-02 0.557585D-01 34 -0.205334D-02 0.480251D-03 0.652841D-03 -0.206666D-02 -0.829231D-01 35 0.881196D+00 -0.153272D+00 -0.785930D-01 -0.352709D-01 0.260115D-03 36 0.652491D-01 -0.116663D-02 -0.118959D-01 -0.843027D-02 -0.990393D-02 37 0.308200D-02 0.313054D+00 -0.298860D-01 -0.325884D-01 0.873485D-01 38 -0.563657D-03 -0.345628D-02 -0.179553D-02 0.115961D-02 0.243285D-01 39 0.632032D-01 -0.872485D-02 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0.535565D-02 -0.118107D+00 -0.317527D-01 76 0.411537D-02 -0.185249D-02 -0.196783D-02 0.190989D-01 0.302839D-02 77 0.332483D-01 0.362904D-02 0.446678D-02 -0.110929D-01 -0.503819D-02 78 0.415440D-02 -0.184348D-02 0.250247D-02 0.174174D-01 0.393576D-02 79 -0.118582D-01 0.186638D-01 0.183575D-01 -0.181981D+00 -0.292706D-01 80 0.178350D-02 -0.212293D-02 -0.228341D-02 0.354925D-01 0.141246D-01 81 -0.519533D-02 0.299492D-02 0.415718D-02 -0.302000D-01 0.104134D-01 82 0.125173D-02 -0.123725D-02 -0.133379D-02 0.119480D-01 0.190473D-02 71 72 73 74 75 71 0.000000D+00 72 -0.155926D+02 0.000000D+00 73 -0.317096D-01 -0.599399D-02 0.000000D+00 74 0.608175D-02 0.284262D-02 0.148780D+03 0.000000D+00 75 0.182607D-01 0.783544D-02 0.493299D+02 -0.382252D+01 0.000000D+00 76 -0.221838D-02 -0.124533D-02 -0.345938D+01 0.176432D+01 0.138701D+03 77 0.175150D-02 0.109237D-02 -0.266472D+01 0.443268D+01 0.139096D+03 78 -0.223566D-02 -0.122457D-02 -0.411414D+01 0.115476D+02 0.137757D+03 79 0.365549D-01 0.122433D-01 0.457853D+02 -0.450423D+01 -0.112903D+01 80 -0.192417D-02 -0.268039D-02 -0.407470D+01 0.117493D+02 0.257817D+01 81 0.142551D-01 0.211234D-02 -0.288566D+01 0.317012D+01 0.193374D+01 82 -0.277187D-02 -0.107602D-02 -0.273599D+01 0.301179D+01 0.887202D+01 76 77 78 79 80 76 0.000000D+00 77 -0.158183D+02 0.000000D+00 78 -0.152832D+02 -0.158697D+02 0.000000D+00 79 0.909611D+01 0.114744D+01 0.392926D+01 0.000000D+00 80 -0.231128D+00 -0.275031D+00 -0.341251D+00 0.139920D+03 0.000000D+00 81 0.226794D+00 -0.171941D+00 -0.236860D+00 0.139250D+03 -0.158427D+02 82 0.346537D+01 -0.171143D+00 -0.461107D-01 0.136927D+03 -0.155312D+02 81 82 81 0.000000D+00 82 -0.154069D+02 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.103668D+02 0.000000D+00 3 -0.679426D+00 -0.139605D+01 0.000000D+00 4 -0.134979D+01 -0.341275D+01 -0.101534D+02 0.000000D+00 5 0.731068D+01 0.941340D+01 0.713968D+01 0.903197D+01 0.000000D+00 6 -0.398031D+01 -0.358134D+01 -0.459119D+01 -0.686813D+01 0.930559D+01 7 -0.727133D+01 -0.337416D+01 -0.371571D+01 -0.557265D+01 0.200071D+01 8 -0.377588D+01 -0.558237D+01 -0.723262D+01 -0.320493D+01 0.187397D+01 9 -0.472742D+01 -0.713664D+01 -0.410379D+01 -0.351323D+01 0.931921D+01 10 0.273077D+00 0.410533D+00 0.275548D+00 0.406680D+00 -0.403483D+00 11 0.534327D-02 0.911757D-02 0.504992D-02 0.882338D-02 -0.860182D-02 12 0.775045D-02 0.108270D-01 0.757627D-02 0.102692D-01 0.111476D+00 13 0.866259D-02 0.146000D-01 0.872923D-02 0.146477D-01 0.122520D-01 14 0.158931D-02 0.151337D-02 0.156243D-02 0.154786D-02 0.860626D-03 15 -0.180447D-02 0.259917D-01 -0.194055D-02 0.255881D-01 -0.344490D-01 16 -0.169182D+00 -0.127897D+00 -0.167232D+00 -0.122051D+00 -0.939603D-02 17 -0.226803D-01 -0.222164D-01 -0.225256D-01 -0.216106D-01 -0.538130D-01 18 -0.372564D-01 -0.217530D-01 -0.279277D-01 -0.219124D-02 0.451681D-02 19 -0.296331D-01 -0.397622D-02 -0.366314D-01 -0.216007D-01 0.527811D-02 20 -0.299989D-01 -0.228465D-01 -0.362893D-02 -0.335428D-02 -0.168132D-01 21 -0.363320D-02 -0.267194D-02 -0.308930D-01 -0.249389D-01 -0.158725D-01 22 -0.240914D-01 0.698143D-02 -0.261116D-01 0.410537D-02 0.631988D-02 23 0.514195D-02 -0.586930D-02 -0.589970D-02 0.720565D-02 -0.652023D-02 24 -0.578266D-02 0.630042D-02 0.669679D-02 -0.577286D-02 -0.570737D-02 25 -0.100681D-02 0.967626D-02 -0.632142D-03 0.831196D-02 -0.543890D-02 26 0.115395D-01 0.131198D-01 0.115762D-01 0.129867D-01 -0.734755D-01 27 0.658729D-02 0.449509D-02 0.100120D-01 -0.197336D-02 -0.311156D-01 28 0.102578D-01 -0.145740D-02 0.679941D-02 0.502216D-02 -0.314980D-01 29 -0.312767D-01 -0.168504D-01 -0.245934D-01 -0.205091D-01 -0.300500D-01 30 -0.248268D-01 -0.206560D-01 -0.307636D-01 -0.161699D-01 -0.303384D-01 31 0.119084D-01 0.988391D-02 0.118489D-01 0.969820D-02 -0.128761D-01 32 0.129118D-02 0.231659D-02 0.208462D-02 0.823556D-03 -0.641392D-04 33 0.202022D-02 0.917864D-03 0.127978D-02 0.235196D-02 -0.346024D-03 34 0.148083D-02 0.156188D-02 0.152427D-02 0.149863D-02 -0.404990D-02 35 -0.705690D-02 -0.506982D-02 -0.366915D-02 -0.796457D-02 -0.370570D-01 36 -0.545323D-02 -0.995354D-02 -0.538083D-02 -0.105990D-01 0.118946D-01 37 -0.208378D-02 -0.286446D-02 -0.346447D-02 -0.653675D-02 0.578230D-02 38 0.883172D-03 0.315483D-03 0.120564D-03 0.223988D-03 0.260392D-02 39 0.675437D-03 0.650278D-03 0.509328D-03 0.155022D-03 -0.262872D-02 40 0.729456D-03 0.103014D-03 0.371480D-03 -0.294561D-03 -0.279600D-02 41 -0.715411D-02 -0.703335D-02 -0.145431D-01 -0.525966D-02 0.158277D-01 42 0.215512D-02 0.165145D-02 0.122507D-02 0.254866D-02 0.138383D-02 43 0.583155D-02 0.659815D-02 0.570317D-02 0.100083D-01 -0.106372D-01 44 0.195719D-02 0.212046D-02 0.199538D-02 0.215568D-02 -0.195381D-02 45 -0.393457D-02 -0.797914D-02 -0.744564D-02 -0.460480D-02 -0.374394D-01 46 -0.561391D-02 -0.109457D-01 -0.582531D-02 -0.947713D-02 0.114352D-01 47 -0.148571D-01 -0.518224D-02 -0.715697D-02 -0.651677D-02 0.148350D-01 48 0.586449D-02 0.107057D-01 0.588130D-02 0.677053D-02 -0.105577D-01 49 0.133235D-02 0.276125D-02 0.216267D-02 0.166799D-02 0.114968D-02 50 0.202073D-02 0.232199D-02 0.193577D-02 0.215803D-02 -0.195916D-02 51 -0.365895D-02 -0.685395D-02 -0.228026D-02 -0.271898D-02 0.575556D-02 52 0.497187D-03 0.171515D-03 0.643960D-03 0.708065D-03 -0.272719D-02 53 0.117002D-03 0.221998D-03 0.841533D-03 0.343317D-03 0.255083D-02 54 0.350386D-03 -0.340146D-03 0.688442D-03 0.170716D-03 -0.276868D-02 55 -0.873686D-02 -0.699762D-02 -0.864914D-02 -0.675676D-02 0.133508D-01 56 0.421442D-03 0.481411D-03 0.759194D-03 0.464648D-03 -0.104739D-02 57 0.779984D-03 0.415157D-03 0.420204D-03 0.530856D-03 -0.113641D-02 58 0.400709D-03 0.459020D-03 0.401200D-03 0.528539D-03 -0.779124D-02 59 -0.190500D-02 0.424432D-04 -0.193572D-02 0.332964D-04 -0.915233D-02 60 -0.905316D-03 0.320850D-03 -0.935144D-03 0.365296D-03 -0.286902D-02 61 -0.356083D-02 -0.187521D-02 -0.355931D-02 -0.185437D-02 -0.743226D-02 62 -0.882909D-03 0.428708D-03 -0.858600D-03 0.329823D-03 -0.288781D-02 63 -0.878476D-02 -0.815575D-02 -0.136635D-01 -0.120637D-01 -0.450006D-02 64 -0.594484D-02 0.174482D-02 -0.413647D-02 -0.257849D-02 0.542204D-02 65 -0.436052D-02 -0.174868D-01 -0.305470D-01 -0.130525D-01 -0.287734D-02 66 -0.392496D-02 -0.708625D-02 -0.791924D-02 -0.827913D-02 0.175461D-02 67 -0.919948D-02 -0.333278D-01 -0.397355D-01 -0.381615D-01 0.176487D-02 68 0.937091D-02 -0.698921D-02 -0.421975D-02 -0.469128D-02 0.616881D-04 69 -0.138940D-02 -0.213673D-02 -0.429353D-02 -0.199742D-02 -0.127212D-02 70 -0.130765D-02 -0.187712D-02 -0.253734D-02 -0.181091D-02 0.140946D-02 71 -0.874430D-03 -0.326817D-02 -0.387385D-02 -0.182707D-02 -0.209278D-02 72 -0.237472D-02 -0.197440D-02 -0.327854D-02 -0.171036D-02 -0.212238D-02 73 -0.135862D-01 -0.121997D-01 -0.845354D-02 -0.772705D-02 -0.385146D-02 74 -0.382963D-02 -0.202571D-02 -0.572669D-02 0.208743D-02 0.642375D-02 75 -0.289289D-01 -0.132519D-01 -0.338359D-02 -0.160946D-01 -0.183934D-02 76 -0.368500D-01 -0.369460D-01 -0.890728D-02 -0.313167D-01 0.260283D-02 77 -0.762103D-02 -0.811009D-02 -0.403651D-02 -0.672482D-02 0.219528D-02 78 -0.389002D-02 -0.529906D-02 0.860905D-02 -0.672677D-02 0.351912D-03 79 -0.425354D-02 -0.215844D-02 -0.110706D-02 -0.207331D-02 -0.623659D-03 80 -0.378389D-02 -0.196428D-02 -0.769928D-03 -0.313490D-02 -0.178620D-02 81 -0.241042D-02 -0.177319D-02 -0.122060D-02 -0.177036D-02 0.174086D-02 82 -0.317925D-02 -0.166949D-02 -0.222847D-02 -0.187405D-02 -0.184259D-02 6 7 8 9 10 6 0.000000D+00 7 -0.397192D+01 0.000000D+00 8 -0.320690D+01 -0.280511D+01 0.000000D+00 9 -0.726886D+00 -0.324826D+01 -0.400691D+01 0.000000D+00 10 0.160734D+01 -0.166748D+00 -0.173809D+00 0.159500D+01 0.000000D+00 11 -0.150604D-01 0.131554D-02 -0.129554D-02 -0.160259D-01 -0.270949D-01 12 -0.129602D-01 0.193849D-02 0.171339D-02 -0.139743D-01 -0.161730D-01 13 0.468733D-01 0.849189D-02 0.812325D-02 0.499058D-01 0.153110D-01 14 0.783499D-02 0.592097D-03 0.605708D-03 0.785043D-02 -0.416184D-02 15 0.965859D-01 0.377391D-01 0.382443D-01 0.997877D-01 0.615017D+00 16 0.239702D+00 -0.205795D+00 -0.206949D+00 0.250465D+00 0.569253D+00 17 -0.226857D-01 -0.105993D-01 -0.113691D-01 -0.230316D-01 -0.914010D-01 18 -0.245886D-01 -0.254539D-01 -0.137710D-01 -0.306532D-01 0.428526D-01 19 -0.304943D-01 -0.135949D-01 -0.257210D-01 -0.246342D-01 0.429668D-01 20 -0.383177D-02 -0.152860D-02 0.218467D-02 -0.141364D-01 -0.195422D-01 21 -0.143260D-01 0.154645D-02 -0.181780D-02 -0.414897D-02 -0.195714D-01 22 -0.416865D-02 -0.443172D-02 -0.441994D-02 -0.370996D-02 0.320259D-01 23 -0.780491D-03 -0.353245D-02 -0.424486D-02 -0.927089D-02 -0.626718D-03 24 -0.922117D-02 -0.436816D-02 -0.363673D-02 -0.708235D-03 -0.628459D-03 25 -0.121904D-02 0.141427D-03 0.192509D-03 -0.882832D-03 -0.146288D-03 26 0.110620D-01 -0.303997D-01 -0.299590D-01 0.112630D-01 -0.958763D-01 27 -0.116040D-01 -0.467298D-01 0.606634D-01 -0.269702D-02 0.501229D-01 28 -0.244091D-02 0.606118D-01 -0.462572D-01 -0.114177D-01 0.499789D-01 29 -0.211933D-02 -0.585131D-01 -0.219039D-01 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0.133521D+00 0.385720D+00 63 0.331142D-02 0.144385D-02 0.292771D-02 -0.116740D-01 -0.218393D-01 64 0.567302D-03 0.949083D-03 -0.105650D-02 -0.171648D-01 0.892788D-02 65 -0.858951D-03 -0.797320D-04 -0.131283D-02 0.109022D-02 0.115723D-01 66 0.438031D-04 -0.880772D-04 -0.703762D-03 -0.514535D-02 0.941357D-03 67 -0.704687D-03 0.210570D-04 -0.122592D-02 -0.424869D-02 0.206819D-02 68 -0.323243D-03 0.193208D-03 -0.480234D-03 -0.406350D-02 0.300729D-02 69 -0.279091D-02 -0.136530D-02 -0.181544D-02 -0.691338D-02 0.494946D-01 70 0.184140D-03 -0.503106D-03 -0.607555D-03 -0.104687D-01 0.863237D-02 71 -0.355775D-03 -0.693785D-04 -0.226873D-03 -0.907093D-02 0.363525D-02 72 -0.855745D-03 -0.673921D-03 -0.449338D-03 -0.659384D-01 -0.297741D-01 73 0.137788D-02 0.328434D-02 0.296380D-02 -0.113050D-01 -0.107727D-01 74 0.695301D-03 0.743406D-03 -0.109965D-02 -0.153375D-01 -0.406435D-02 75 -0.534006D-04 -0.828552D-03 -0.129174D-02 0.112490D-02 0.657995D-02 76 -0.359334D-05 -0.702266D-03 -0.121605D-02 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0.882309D-01 -0.395505D-01 71 0.441611D-02 0.407064D-03 0.551966D-01 0.161115D-01 -0.334301D-01 72 -0.149143D-01 0.571048D-02 0.344753D-01 0.777218D-01 0.686787D-02 73 -0.211884D-01 -0.205507D-01 0.256523D-02 -0.415425D-02 0.222749D-02 74 0.166337D-01 0.814664D-02 -0.406837D-02 -0.221518D-02 0.135689D-02 75 0.132772D-01 0.111974D-01 0.229675D-02 0.148604D-02 -0.114602D-03 76 0.189531D-02 0.183963D-02 0.270911D-02 -0.130520D-02 -0.182165D-02 77 0.101269D-02 0.110742D-02 0.152488D-02 -0.980298D-03 -0.549396D-03 78 -0.213350D-02 0.300949D-02 0.519535D-02 0.204039D-03 0.458268D-03 79 0.671760D-02 0.539331D-01 -0.192951D-02 -0.299107D-02 -0.733084D-03 80 0.477145D-02 0.397001D-02 0.158253D-02 -0.188127D-02 0.229144D-02 81 0.505306D-02 0.872232D-02 -0.979443D-03 -0.151539D-02 0.842199D-03 82 -0.143277D-01 -0.217060D-01 -0.454203D-02 -0.278741D-02 0.342225D-02 66 67 68 69 70 66 0.000000D+00 67 0.337277D+00 0.000000D+00 68 0.366247D+00 0.345832D+00 0.000000D+00 69 -0.283461D-01 0.647652D-02 -0.378640D-01 0.000000D+00 70 0.374388D-01 -0.667473D-02 0.167101D-01 0.150063D+00 0.000000D+00 71 -0.479741D-02 -0.629802D-02 0.397482D-01 0.154539D+00 0.361700D+00 72 -0.857394D-02 0.129587D-01 -0.279492D-02 0.174163D+00 0.356034D+00 73 0.147713D-02 0.248167D-02 0.519638D-02 -0.183017D-02 -0.932306D-03 74 -0.101893D-02 -0.128812D-02 0.153572D-03 -0.287792D-02 -0.147710D-02 75 -0.526806D-03 -0.175059D-02 0.443574D-03 -0.665516D-03 0.843323D-03 76 -0.241279D-02 -0.525404D-02 -0.645943D-03 -0.733939D-03 0.256680D-04 77 -0.871270D-03 -0.243781D-02 0.129540D-04 -0.956186D-03 -0.190149D-03 78 0.501559D-04 -0.628351D-03 0.162402D-02 -0.755889D-03 0.516839D-03 79 -0.989535D-03 -0.890725D-03 -0.775791D-03 -0.800500D-03 -0.170224D-02 80 0.374523D-03 0.309539D-02 0.160301D-02 -0.398801D-02 -0.150649D-02 81 -0.200915D-03 -0.153196D-04 0.525014D-03 -0.169072D-02 -0.654774D-03 82 -0.784205D-04 0.283427D-03 -0.230708D-03 -0.344335D-02 -0.665140D-03 71 72 73 74 75 71 0.000000D+00 72 0.369752D+00 0.000000D+00 73 0.183264D-02 -0.433492D-02 0.000000D+00 74 -0.173409D-02 -0.270293D-02 0.169679D-01 0.000000D+00 75 0.223967D-02 0.329578D-02 0.847349D+00 0.387405D-01 0.000000D+00 76 0.324629D-02 0.318124D-03 0.447170D-01 0.560473D-01 0.169548D+00 77 0.416668D-03 -0.758045D-04 0.350126D-01 0.127745D+00 0.138792D+00 78 0.155778D-02 -0.255651D-03 0.715341D-01 0.132563D-01 0.141926D+00 79 -0.408021D-02 -0.371805D-02 0.850456D+00 0.454158D-01 -0.511675D-01 80 -0.225664D-02 -0.155703D-02 0.554159D-01 0.159010D-01 -0.326306D-01 81 -0.148162D-02 -0.664096D-03 0.399597D-01 0.870461D-01 -0.398727D-01 82 -0.155227D-02 -0.282603D-02 0.336943D-01 0.805269D-01 0.741714D-02 76 77 78 79 80 76 0.000000D+00 77 0.338378D+00 0.000000D+00 78 0.345603D+00 0.366370D+00 0.000000D+00 79 0.666119D-02 -0.277597D-01 -0.380261D-01 0.000000D+00 80 -0.627026D-02 -0.609254D-02 0.397561D-01 0.154906D+00 0.000000D+00 81 -0.631248D-02 0.373608D-01 0.179281D-01 0.150082D+00 0.361960D+00 82 0.129781D-01 -0.864717D-02 -0.269086D-02 0.173296D+00 0.367686D+00 81 82 81 0.000000D+00 82 0.356494D+00 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.434969D+01 0.000000D+00 3 -0.245835D+02 -0.220394D+02 0.000000D+00 4 -0.224185D+02 -0.233050D+02 -0.443139D+01 0.000000D+00 5 0.533012D+02 0.676517D+02 0.533615D+02 0.667540D+02 0.000000D+00 6 0.860020D+00 -0.928206D+00 0.524725D+00 -0.159072D+01 0.423328D+02 7 -0.285389D+01 0.179107D+01 0.601789D+00 -0.783487D+00 0.477731D+02 8 0.548127D+00 -0.711226D+00 -0.284717D+01 0.179874D+01 0.473178D+02 9 0.590363D+00 -0.170146D+01 0.841812D+00 -0.885951D+00 0.427206D+02 10 -0.223476D-01 -0.708631D-01 -0.187805D-01 -0.871899D-01 -0.720987D+00 11 0.219037D-02 0.170274D-01 0.207361D-02 0.169944D-01 -0.387658D-01 12 0.530644D-02 -0.177761D-02 0.489439D-02 -0.149195D-02 0.661928D+00 13 0.799827D-02 0.124003D-01 0.779819D-02 0.124056D-01 -0.193082D-01 14 0.107535D-01 0.150688D-01 0.106919D-01 0.150872D-01 0.357542D-01 15 -0.100205D-02 0.127042D-01 -0.122529D-02 0.120960D-01 -0.591072D+00 16 -0.426815D-02 0.683024D-01 -0.705032D-02 0.740243D-01 -0.181331D+01 17 -0.225861D-01 0.500041D-02 -0.241530D-01 0.511676D-02 -0.212261D+00 18 -0.544204D-01 0.274673D-01 -0.213393D-01 -0.567689D-02 -0.307373D-01 19 -0.201858D-01 -0.468930D-02 -0.548522D-01 0.291565D-01 -0.304816D-01 20 -0.271895D-01 0.206694D-01 -0.331864D-01 0.122977D-01 -0.513715D-01 21 -0.322365D-01 0.120184D-01 -0.249557D-01 0.209019D-01 -0.548321D-01 22 -0.347906D-01 0.103534D-01 -0.344671D-01 0.111232D-01 -0.642084D-01 23 -0.389383D-01 0.177376D-01 -0.190337D-01 0.303241D-02 -0.348291D-01 24 -0.175859D-01 0.264362D-02 -0.384856D-01 0.182563D-01 -0.360321D-01 25 -0.303352D-01 0.617880D-02 -0.309493D-01 0.666843D-02 -0.145559D-01 26 0.116662D-01 0.108994D-01 0.114165D-01 0.110277D-01 0.581066D-01 27 0.158517D-01 0.699288D-02 0.916658D-02 0.157365D-01 0.413657D-01 28 0.925632D-02 0.156156D-01 0.157989D-01 0.705722D-02 0.414804D-01 29 0.171319D-01 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0.936485D+00 0.000000D+00 54 0.730940D+00 0.757791D+00 0.845552D+00 0.000000D+00 55 -0.574277D-01 -0.455749D-01 -0.372671D-01 -0.399399D+00 0.000000D+00 56 -0.274758D+00 -0.192810D+00 -0.511871D+00 -0.212833D+01 0.734297D+00 57 0.291671D-01 0.251133D+00 0.313922D+00 -0.253192D-01 0.735149D+00 58 -0.282480D+00 -0.663198D+00 -0.663381D-01 -0.209960D+01 0.531820D+00 59 0.310812D-02 0.591019D-01 -0.394832D-02 -0.111580D-01 0.294444D-01 60 -0.321371D-01 0.121707D+00 -0.215556D+00 -0.237429D+00 0.733404D-02 61 0.383808D-01 0.284077D+00 0.872608D-01 0.105748D+00 0.845337D-01 62 0.307308D-01 0.248171D+00 0.104500D+00 0.133227D-01 0.589316D-02 63 -0.138753D-01 0.130846D-01 -0.895140D-01 -0.570627D-01 -0.261429D-02 64 -0.131443D+00 -0.906311D-01 -0.686319D+00 -0.543162D+00 -0.714431D-01 65 -0.326892D-02 0.309544D-01 -0.522723D-01 -0.936526D-03 0.991384D-02 66 -0.498401D-01 0.235507D-01 -0.406729D+00 -0.113533D+00 0.152527D-01 67 -0.480490D-02 0.128111D+00 -0.156134D+00 0.361196D-01 0.428621D-01 68 0.398347D-01 0.249908D+00 0.426915D-01 0.176529D+00 0.698234D-01 69 -0.440351D-02 0.347809D-01 -0.506618D-01 -0.241744D-01 0.326879D-02 70 -0.498579D-01 0.479163D-01 -0.372217D+00 -0.192467D+00 -0.222256D-02 71 0.347467D-01 0.249684D+00 0.459066D-01 0.125266D+00 0.587616D-01 72 -0.243879D-01 0.125356D+00 -0.197703D+00 -0.164069D+00 -0.104379D-01 73 0.100738D-01 0.572285D-01 0.402116D-01 0.189834D-01 -0.305714D-02 74 0.188825D-01 0.169649D+00 0.104697D+00 -0.408217D-01 -0.742834D-01 75 0.164385D-01 0.709818D-01 0.639420D-01 0.504871D-01 0.976040D-02 76 0.668090D-01 0.285710D+00 0.256439D+00 0.209394D+00 0.433732D-01 77 0.575001D-01 0.244588D+00 0.238225D+00 0.158847D+00 0.138053D-01 78 0.751580D-01 0.310782D+00 0.276865D+00 0.256676D+00 0.690544D-01 79 0.117061D-01 0.605382D-01 0.437345D-01 0.281179D-01 0.260752D-02 80 0.607705D-01 0.277957D+00 0.215678D+00 0.196274D+00 0.577486D-01 81 0.438844D-01 0.215180D+00 0.181523D+00 0.986917D-01 -0.472586D-02 82 0.282234D-01 0.195949D+00 0.984884D-01 0.290174D-01 -0.144419D-01 56 57 58 59 60 56 0.000000D+00 57 0.881982D+00 0.000000D+00 58 0.644594D+00 0.641728D+00 0.000000D+00 59 0.599704D-02 0.702105D-02 0.851096D-01 0.000000D+00 60 -0.312965D+00 -0.280192D-01 0.225469D+00 0.729772D+00 0.000000D+00 61 0.224062D+00 0.220136D+00 0.381492D+00 0.511517D+00 0.603555D+00 62 -0.502713D-01 -0.315120D+00 0.227226D+00 0.725684D+00 0.862910D+00 63 -0.505328D-01 0.231365D-01 0.123942D-01 -0.382998D-01 -0.180608D+00 64 -0.500913D+00 -0.278002D-01 -0.152159D+00 -0.200144D+00 -0.104690D+01 65 0.815055D-02 0.625174D-01 0.462241D-01 0.897627D-02 0.148716D-01 66 -0.890921D-01 0.191426D+00 0.978022D-01 0.296130D-01 -0.556554D-01 67 0.722333D-01 0.255508D+00 0.184335D+00 0.391309D-01 0.134672D+00 68 0.177177D+00 0.308889D+00 0.295102D+00 0.448982D-01 0.128244D+00 69 -0.307933D-01 0.313678D-01 0.378604D-01 -0.556606D-01 -0.288691D+00 70 -0.203216D+00 0.111042D+00 0.871661D-01 -0.390595D-01 -0.526788D+00 71 0.120862D+00 0.246782D+00 0.281207D+00 -0.487174D-01 -0.213634D+00 72 -0.233321D+00 0.177458D-01 0.104063D+00 -0.404019D+00 -0.220849D+01 73 0.223512D-01 -0.533506D-01 0.118236D-01 -0.370643D-01 0.451895D-01 74 -0.328394D-01 -0.517732D+00 -0.157010D+00 -0.190552D+00 0.128166D+00 75 0.623660D-01 0.673491D-02 0.462600D-01 0.931271D-02 0.100832D+00 76 0.257828D+00 0.724056D-01 0.187693D+00 0.416681D-01 0.362400D+00 77 0.188578D+00 -0.986185D-01 0.953418D-01 0.319317D-01 0.353976D+00 78 0.307223D+00 0.171590D+00 0.294325D+00 0.444982D-01 0.370666D+00 79 0.296575D-01 -0.347233D-01 0.368824D-01 -0.548685D-01 0.272608D-01 80 0.243918D+00 0.113790D+00 0.280915D+00 -0.528001D-01 0.234855D+00 81 0.105473D+00 -0.219455D+00 0.836711D-01 -0.344737D-01 0.315181D+00 82 0.646224D-02 -0.256652D+00 0.975213D-01 -0.401607D+00 -0.338579D-01 61 62 63 64 65 61 0.000000D+00 62 0.613303D+00 0.000000D+00 63 -0.228080D+00 0.441322D-01 0.000000D+00 64 -0.804880D+00 0.119133D+00 0.213142D+00 0.000000D+00 65 0.123057D-01 0.100310D+00 -0.311487D+00 -0.138764D+00 0.000000D+00 66 0.147308D+00 0.348275D+00 -0.742662D-01 -0.100184D+01 0.771199D+00 67 0.776296D-01 0.359935D+00 -0.167908D+00 -0.964598D+00 0.511873D+00 68 0.352578D-02 0.372550D+00 -0.602221D-01 0.878005D+00 0.752344D+00 69 -0.280277D+00 0.252905D-01 -0.258976D+00 -0.949690D-01 -0.143996D+00 70 -0.650684D-01 0.301231D+00 -0.327168D-01 -0.713187D+00 -0.123636D+00 71 -0.667485D+00 0.239889D+00 -0.580325D-01 0.955284D+00 -0.116555D+00 72 -0.205344D+01 -0.558890D-01 -0.996245D-01 -0.803590D+00 0.147564D+00 73 -0.227596D+00 -0.166954D+00 -0.107099D-01 -0.834622D-03 0.160931D-01 74 -0.790267D+00 -0.961093D+00 -0.111586D-02 -0.173422D+00 0.564676D-01 75 0.117808D-01 0.192637D-01 0.162621D-01 0.577197D-01 0.185688D-01 76 0.797395D-01 0.153720D+00 0.256094D-01 0.855630D-01 0.432842D-01 77 0.147121D+00 -0.347005D-01 0.834818D-01 0.284779D+00 0.926548D-01 78 -0.491398D-02 0.130495D+00 0.683163D-01 0.308169D+00 0.715611D-01 79 -0.282515D+00 -0.280501D+00 0.787536D-02 0.332053D-01 0.190030D-01 80 -0.699666D+00 -0.231205D+00 0.360186D-01 0.218074D+00 0.653274D-01 81 -0.617556D-01 -0.490185D+00 0.725746D-01 0.254080D+00 0.912848D-01 82 -0.205728D+01 -0.216604D+01 -0.219204D-01 -0.794138D-01 0.514721D-01 66 67 68 69 70 66 0.000000D+00 67 0.468515D+00 0.000000D+00 68 0.769112D+00 0.404034D+00 0.000000D+00 69 -0.886839D-01 0.124693D+00 -0.140141D+00 0.000000D+00 70 -0.124421D+01 0.434623D+00 -0.321776D+00 0.789543D+00 0.000000D+00 71 -0.637944D-02 0.372915D+00 -0.136610D+01 0.730012D+00 0.917691D+00 72 0.475009D+00 0.647312D+00 0.531222D+00 0.732179D+00 0.842910D+00 73 0.835633D-01 0.247509D-01 0.679585D-01 0.796434D-02 0.725259D-01 74 0.284231D+00 0.762790D-01 0.305425D+00 0.346960D-01 0.255001D+00 75 0.929803D-01 0.435369D-01 0.710953D-01 0.189902D-01 0.912461D-01 76 0.310560D+00 0.321685D-01 0.197734D+00 0.647508D-01 0.321685D+00 77 0.393251D+00 0.308765D+00 0.362925D+00 0.828948D-01 0.360939D+00 78 0.364005D+00 0.202895D+00 0.234326D+00 0.647241D-01 0.338508D+00 79 0.826821D-01 0.644794D-01 0.653715D-01 0.631880D-03 0.576691D-01 80 0.315173D+00 0.224219D+00 0.184617D+00 0.844791D-02 0.236881D+00 81 0.361077D+00 0.320632D+00 0.340372D+00 0.582836D-01 0.314994D+00 82 0.238396D+00 0.185988D+00 0.177408D+00 -0.450388D-01 0.105538D+00 71 72 73 74 75 71 0.000000D+00 72 0.742053D+00 0.000000D+00 73 0.372870D-01 -0.215706D-01 0.000000D+00 74 0.224498D+00 -0.702207D-01 0.211196D+00 0.000000D+00 75 0.653538D-01 0.511607D-01 -0.308349D+00 -0.140345D+00 0.000000D+00 76 0.222842D+00 0.187384D+00 -0.163584D+00 -0.948010D+00 0.522783D+00 77 0.316655D+00 0.239112D+00 -0.749405D-01 -0.102129D+01 0.771621D+00 78 0.183353D+00 0.170921D+00 -0.586138D-01 0.876463D+00 0.756626D+00 79 0.102649D-01 -0.463735D-01 -0.257159D+00 -0.973965D-01 -0.143179D+00 80 -0.258979D-01 -0.133865D+00 -0.577769D-01 0.952038D+00 -0.112366D+00 81 0.242264D+00 0.106846D+00 -0.333244D-01 -0.717076D+00 -0.124357D+00 82 -0.116993D+00 -0.469554D+00 -0.102359D+00 -0.832467D+00 0.147354D+00 76 77 78 79 80 76 0.000000D+00 77 0.478451D+00 0.000000D+00 78 0.427067D+00 0.774697D+00 0.000000D+00 79 0.125843D+00 -0.866665D-01 -0.139551D+00 0.000000D+00 80 0.377840D+00 0.126935D-01 -0.134932D+01 0.729938D+00 0.000000D+00 81 0.442431D+00 -0.124063D+01 -0.338617D+00 0.789630D+00 0.917140D+00 82 0.649487D+00 0.466599D+00 0.534147D+00 0.732091D+00 0.742545D+00 81 82 81 0.000000D+00 82 0.834988D+00 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.213733D-01 0.000000D+00 3 0.101006D+00 0.945564D-01 0.000000D+00 4 0.943802D-01 0.895689D-01 0.211983D-01 0.000000D+00 5 0.111668D+00 0.103219D+00 0.111869D+00 0.103050D+00 0.000000D+00 6 -0.141607D-01 0.173272D-01 0.569868D-01 -0.418685D-01 0.121665D+00 7 -0.486027D-01 0.431831D-01 -0.124967D-01 -0.466683D-02 0.115186D+00 8 -0.117419D-01 -0.564715D-02 -0.486529D-01 0.429942D-01 0.115209D+00 9 0.565729D-01 -0.421151D-01 -0.132154D-01 0.158493D-01 0.121340D+00 10 0.146810D-01 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-0.150063D-02 -0.419852D+00 0.961628D+00 0.000000D+00 61 -0.418557D+00 -0.413058D+00 -0.669520D+00 0.107935D+01 -0.136365D+01 62 0.359359D-01 0.449287D+00 -0.421575D+00 0.957473D+00 -0.153612D+01 63 0.522756D-01 -0.542527D-01 -0.405608D-01 0.661491D-01 0.253470D+00 64 0.705217D+00 -0.127310D-01 0.170766D+00 0.319969D+00 0.143402D+01 65 -0.159235D-01 -0.975791D-01 -0.718448D-01 -0.991405D-02 -0.210583D-01 66 0.105629D+00 -0.320157D+00 -0.172012D+00 -0.476773D-01 0.332967D-01 67 -0.150391D+00 -0.418743D+00 -0.290674D+00 -0.661929D-01 -0.289361D+00 68 -0.302373D+00 -0.498017D+00 -0.474030D+00 -0.735607D-01 -0.246911D+00 69 0.409934D-01 -0.535675D-01 -0.642420D-01 0.659501D-01 0.349969D+00 70 0.277693D+00 -0.206636D+00 -0.176539D+00 0.361805D-01 0.711530D+00 71 -0.228203D+00 -0.415650D+00 -0.471836D+00 0.481421D-01 0.195813D+00 72 0.334163D+00 -0.421553D-01 -0.200298D+00 0.627504D+00 0.367105D+01 73 -0.532821D-01 0.562189D-01 -0.399571D-01 0.643572D-01 -0.831853D-01 74 -0.629370D-02 0.729290D+00 0.177409D+00 0.304901D+00 -0.291528D+00 75 -0.974060D-01 -0.138206D-01 -0.719926D-01 -0.104613D-01 -0.155124D+00 76 -0.422620D+00 -0.150871D+00 -0.296491D+00 -0.693899D-01 -0.615327D+00 77 -0.316116D+00 0.120108D+00 -0.168411D+00 -0.504926D-01 -0.586903D+00 78 -0.495792D+00 -0.294102D+00 -0.473378D+00 -0.725206D-01 -0.614790D+00 79 -0.513946D-01 0.465331D-01 -0.631346D-01 0.658494D-01 -0.723520D-01 80 -0.412252D+00 -0.218719D+00 -0.472666D+00 0.552878D-01 -0.464125D+00 81 -0.198928D+00 0.301881D+00 -0.172200D+00 0.317990D-01 -0.576439D+00 82 -0.246788D-01 0.369157D+00 -0.191095D+00 0.632659D+00 0.789142D-01 61 62 63 64 65 61 0.000000D+00 62 -0.138445D+01 0.000000D+00 63 0.365291D+00 -0.821430D-01 0.000000D+00 64 0.105579D+01 -0.278559D+00 0.156870D+01 0.000000D+00 65 -0.905016D-02 -0.154643D+00 0.284032D+00 0.227196D+00 0.000000D+00 66 -0.260533D+00 -0.579113D+00 0.156832D+00 0.113919D+01 0.910300D+00 67 -0.165128D+00 -0.613805D+00 0.244913D+00 0.926699D+00 0.103923D+01 68 -0.327426D-01 -0.618508D+00 0.148075D+00 -0.171192D+01 0.948517D+00 69 0.385019D+00 -0.698786D-01 0.274645D+00 0.191277D+00 0.510175D-01 70 -0.384765D-01 -0.556387D+00 0.121610D+00 0.731097D+00 0.180515D+00 71 0.922086D+00 -0.472776D+00 0.146427D+00 -0.180082D+01 0.159638D+00 72 0.322488D+01 0.109218D+00 0.153680D+00 0.854014D+00 -0.276733D+00 73 0.364816D+00 0.232201D+00 -0.551619D-02 -0.145819D-02 -0.204982D-01 74 0.103632D+01 0.130211D+01 -0.132587D-02 0.234493D+00 -0.803536D-01 75 -0.760290D-02 -0.279455D-01 -0.206471D-01 -0.819761D-01 -0.236390D-01 76 -0.165360D+00 -0.316610D+00 -0.390427D-01 -0.161203D+00 -0.546694D-01 77 -0.259010D+00 0.491163D-03 -0.126734D+00 -0.456075D+00 -0.134271D+00 78 -0.186716D-01 -0.251022D+00 -0.104133D+00 -0.498119D+00 -0.102876D+00 79 0.389386D+00 0.335167D+00 -0.956437D-02 -0.454742D-01 -0.247244D-01 80 0.973688D+00 0.220042D+00 -0.591852D-01 -0.376530D+00 -0.951817D-01 81 -0.420154D-01 0.651456D+00 -0.116377D+00 -0.423139D+00 -0.136334D+00 82 0.322661D+01 0.359534D+01 0.381701D-01 0.118030D+00 -0.691074D-01 66 67 68 69 70 66 0.000000D+00 67 -0.137789D+01 0.000000D+00 68 -0.161543D+01 -0.125504D+01 0.000000D+00 69 0.131129D+00 -0.248484D+00 0.197654D+00 0.000000D+00 70 0.174207D+01 -0.921636D+00 0.218296D+00 0.844910D+00 0.000000D+00 71 -0.258836D+00 -0.817264D+00 0.194446D+01 0.887177D+00 -0.182638D+01 72 -0.938104D+00 -0.114874D+01 -0.102401D+01 0.923964D+00 -0.173973D+01 73 -0.126928D+00 -0.379982D-01 -0.103606D+00 -0.979814D-02 -0.116261D+00 74 -0.455826D+00 -0.148332D+00 -0.494376D+00 -0.477933D-01 -0.424984D+00 75 -0.134783D+00 -0.551572D-01 -0.102057D+00 -0.247346D-01 -0.136269D+00 76 -0.455840D+00 0.184107D-02 -0.294420D+00 -0.909221D-01 -0.503690D+00 77 -0.597185D+00 -0.453101D+00 -0.557184D+00 -0.122824D+00 -0.566626D+00 78 -0.559143D+00 -0.303299D+00 -0.365745D+00 -0.953392D-01 -0.537635D+00 79 -0.122517D+00 -0.907112D-01 -0.962197D-01 -0.330655D-02 -0.948424D-01 80 -0.498103D+00 -0.358789D+00 -0.300109D+00 -0.209594D-01 -0.409123D+00 81 -0.566837D+00 -0.502472D+00 -0.540219D+00 -0.957231D-01 -0.521895D+00 82 -0.365467D+00 -0.298566D+00 -0.281410D+00 0.695489D-01 -0.178522D+00 71 72 73 74 75 71 0.000000D+00 72 -0.157288D+01 0.000000D+00 73 -0.611664D-01 0.374922D-01 0.000000D+00 74 -0.386346D+00 0.101098D+00 0.157353D+01 0.000000D+00 75 -0.952056D-01 -0.686869D-01 0.283890D+00 0.228691D+00 0.000000D+00 76 -0.355758D+00 -0.300224D+00 0.242235D+00 0.904846D+00 0.103348D+01 77 -0.500334D+00 -0.367119D+00 0.157197D+00 0.116770D+01 0.908849D+00 78 -0.298336D+00 -0.271669D+00 0.146640D+00 -0.170865D+01 0.944796D+00 79 -0.236238D-01 0.713855D-01 0.274932D+00 0.196767D+00 0.506199D-01 80 -0.631237D-02 0.176886D+00 0.145523D+00 -0.179506D+01 0.153977D+00 81 -0.417208D+00 -0.181263D+00 0.123369D+00 0.736138D+00 0.183100D+00 82 0.150304D+00 0.793662D+00 0.157114D+00 0.899068D+00 -0.275532D+00 76 77 78 79 80 76 0.000000D+00 77 -0.138739D+01 0.000000D+00 78 -0.128048D+01 -0.162232D+01 0.000000D+00 79 -0.249881D+00 0.127806D+00 0.198495D+00 0.000000D+00 80 -0.820837D+00 -0.286123D+00 0.191928D+01 0.886491D+00 0.000000D+00 81 -0.930225D+00 0.173637D+01 0.245754D+00 0.845964D+00 -0.182560D+01 82 -0.114965D+01 -0.924813D+00 -0.102738D+01 0.926118D+00 -0.157518D+01 81 82 81 0.000000D+00 82 -0.172750D+01 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.106408D+02 0.000000D+00 3 -0.808952D+02 -0.746874D+02 0.000000D+00 4 -0.752577D+02 -0.809801D+02 -0.105074D+02 0.000000D+00 5 0.765774D+02 0.858897D+02 0.766804D+02 0.843744D+02 0.000000D+00 6 -0.387969D+01 -0.468458D+01 0.624722D+01 -0.982063D+01 0.767118D+02 7 -0.128731D+02 0.826176D+01 -0.478038D+01 -0.682437D+01 0.728961D+02 8 -0.489303D+01 -0.677025D+01 -0.128419D+02 0.843470D+01 0.719829D+02 9 0.586074D+01 -0.102689D+02 -0.400703D+01 -0.471681D+01 0.769286D+02 10 0.112580D+01 -0.819866D+00 0.107769D+01 -0.738765D+00 0.555167D+01 11 -0.184540D-01 0.247170D-01 -0.197305D-01 0.268730D-01 -0.354449D+00 12 -0.181779D-01 -0.514484D-01 -0.208233D-01 -0.498858D-01 0.133265D+01 13 -0.987534D-02 0.132793D-02 -0.106729D-01 -0.146896D-03 0.126165D+00 14 -0.241360D-02 -0.600325D-02 -0.243607D-02 -0.577126D-02 0.391556D-02 15 0.187564D+00 0.325523D+00 0.197689D+00 0.335767D+00 -0.221842D+01 16 -0.724400D+00 -0.765585D+00 -0.763983D+00 -0.758826D+00 0.133073D+02 17 -0.174566D+00 -0.337318D-01 -0.163955D+00 -0.310996D-01 -0.633321D-01 18 0.492456D+00 -0.113518D-02 0.193646D+00 -0.368126D-01 0.243487D+00 19 0.208296D+00 -0.304064D-01 0.529703D+00 0.151360D-03 0.236623D+00 20 0.875295D+00 -0.140434D-01 -0.304299D+00 0.549221D-01 -0.451120D-01 21 -0.315765D+00 0.563359D-01 0.949858D+00 -0.119907D-01 -0.496042D-01 22 0.488504D+00 0.262907D-01 0.572504D+00 0.223803D-01 0.702247D-01 23 0.119086D+00 -0.583127D-02 0.453922D-02 0.378191D-02 -0.396546D-01 24 0.593532D-02 0.305077D-02 0.120928D+00 -0.622401D-02 -0.396151D-01 25 -0.365931D-01 0.199347D-02 -0.352617D-01 0.121746D-02 -0.277232D-01 26 0.268937D-01 0.249397D-01 0.274153D-01 0.250807D-01 0.104531D+00 27 -0.355463D-02 0.364236D-03 0.142779D-01 0.473136D-01 -0.309441D-01 28 0.141888D-01 0.495705D-01 -0.278921D-02 0.160362D-02 -0.365722D-01 29 -0.455496D-01 -0.450853D-01 -0.281603D-01 -0.433818D-01 0.271512D+00 30 -0.278432D-01 -0.441390D-01 -0.455996D-01 -0.436253D-01 0.270600D+00 31 0.390339D-02 0.244510D-01 0.379588D-02 0.239867D-01 -0.142835D+00 32 -0.189146D-02 0.424919D-02 0.236465D-03 0.110104D-02 -0.433511D-01 33 0.145388D-03 0.116367D-02 -0.185845D-02 0.417275D-02 -0.432718D-01 34 -0.223638D-02 -0.921806D-03 -0.223537D-02 -0.910213D-03 -0.160224D-01 35 -0.441667D-01 0.800676D-02 -0.802447D-01 -0.446375D-01 0.119996D+01 36 -0.102932D-01 -0.104140D-01 -0.154433D-01 -0.146626D-01 0.124008D+00 37 -0.155616D-01 -0.156926D-01 -0.313994D-01 -0.280796D-02 0.209201D+00 38 -0.252911D-02 -0.135954D-02 -0.617771D-03 -0.282362D-02 -0.120130D-02 39 -0.680770D-02 -0.234080D-02 -0.940860D-02 -0.584296D-02 0.803237D-01 40 -0.308397D-02 -0.393612D-02 -0.309679D-02 -0.498598D-02 0.225624D-01 41 -0.261327D-01 -0.251177D-01 -0.591056D-01 -0.401799D-01 0.123717D+01 42 -0.111293D-02 0.424585D-02 0.511511D-02 -0.541768D-03 -0.137148D-01 43 0.862506D-03 0.130297D-01 0.986919D-02 0.125036D-01 0.280596D-01 44 -0.677769D-02 0.115628D-02 -0.408033D-02 -0.171392D-02 0.398292D-01 45 -0.765146D-01 -0.450392D-01 -0.443122D-01 0.821221D-02 0.118982D+01 46 -0.157557D-01 -0.151500D-01 -0.107149D-01 -0.102566D-01 0.126662D+00 47 -0.580234D-01 -0.417202D-01 -0.258364D-01 -0.247705D-01 0.125370D+01 48 0.975195D-02 0.130598D-01 0.103413D-02 0.130295D-01 0.278281D-01 49 0.513528D-02 -0.370507D-03 -0.101693D-02 0.420663D-02 -0.137288D-01 50 -0.423689D-02 -0.177324D-02 -0.694785D-02 0.116665D-02 0.427306D-01 51 -0.317012D-01 -0.313369D-02 -0.161461D-01 -0.161125D-01 0.216755D+00 52 -0.918061D-02 -0.589223D-02 -0.681012D-02 -0.226683D-02 0.797624D-01 53 -0.642826D-03 -0.283379D-02 -0.252503D-02 -0.137733D-02 -0.132456D-02 54 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0.165349D-02 0.958938D-03 73 -0.293834D-02 -0.444507D-02 -0.338206D-02 -0.191719D-02 0.153577D-02 74 -0.115399D-02 -0.347418D-02 -0.251998D-02 0.390328D-03 0.561877D-02 75 -0.303150D-02 -0.405205D-02 -0.370029D-02 -0.263401D-02 -0.462077D-03 76 -0.287418D-02 -0.392110D-02 -0.371584D-02 -0.293159D-02 -0.295372D-02 77 -0.307130D-02 -0.393254D-02 -0.395353D-02 -0.237278D-02 -0.109493D-02 78 -0.436152D-02 -0.509883D-02 -0.460709D-02 -0.419957D-02 -0.488582D-02 79 -0.248610D-02 -0.398082D-02 -0.282218D-02 -0.151526D-02 -0.107525D-02 80 -0.399834D-02 -0.502271D-02 -0.398854D-02 -0.352553D-02 -0.466293D-02 81 -0.282117D-02 -0.396323D-02 -0.343862D-02 -0.165854D-02 -0.410071D-03 82 -0.150433D-02 -0.350901D-02 -0.166399D-02 -0.936668D-04 0.122353D-02 56 57 58 59 60 56 0.000000D+00 57 -0.741292D+00 0.000000D+00 58 -0.534113D+00 -0.538343D+00 0.000000D+00 59 -0.777591D-02 -0.824021D-02 0.428582D-02 0.000000D+00 60 0.191126D-01 0.147035D-01 -0.760272D-02 0.185996D+02 0.000000D+00 61 -0.764367D-02 -0.752039D-02 -0.748810D-02 0.191220D+02 -0.541211D+00 62 0.132828D-01 0.184436D-01 -0.758689D-02 0.186594D+02 -0.741754D+00 63 -0.134591D-02 -0.606459D-02 -0.321081D-02 -0.415370D-01 0.504802D-02 64 0.650458D-02 -0.129400D-02 0.567831D-03 0.187548D-01 0.131063D-01 65 -0.960732D-03 -0.477671D-02 -0.334959D-02 0.545362D-01 -0.132919D-02 66 0.532110D-03 -0.409073D-02 -0.239584D-02 -0.362661D-02 -0.453787D-03 67 -0.241731D-02 -0.519896D-02 -0.344423D-02 0.102639D-02 -0.511509D-02 68 -0.384147D-02 -0.599743D-02 -0.574965D-02 -0.215907D-02 -0.364978D-02 69 0.125538D-02 -0.273860D-02 -0.351899D-02 0.362327D+00 0.839210D-01 70 0.249218D-02 -0.304440D-02 -0.287524D-02 -0.284656D-02 0.564927D-02 71 -0.336793D-02 -0.533896D-02 -0.612223D-02 -0.182231D-02 0.184007D-02 72 0.316441D-02 -0.850358D-03 -0.309523D-02 0.863653D-01 0.348770D-01 73 -0.600514D-02 -0.130982D-02 -0.320435D-02 -0.403506D-01 -0.105515D-01 74 -0.124747D-02 0.674477D-02 0.623583D-03 0.178665D-01 -0.498635D-02 75 -0.475791D-02 -0.878653D-03 -0.335280D-02 0.562866D-01 -0.421594D-02 76 -0.525610D-02 -0.243078D-02 -0.352137D-02 0.794696D-03 -0.808236D-02 77 -0.405387D-02 0.694132D-03 -0.236087D-02 -0.374141D-02 -0.734525D-02 78 -0.598937D-02 -0.375814D-02 -0.575287D-02 -0.242034D-02 -0.775030D-02 79 -0.271396D-02 0.142215D-02 -0.350829D-02 0.350408D+00 0.783424D-01 80 -0.529278D-02 -0.324644D-02 -0.616041D-02 -0.451834D-02 -0.453038D-02 81 -0.298099D-02 0.274897D-02 -0.284800D-02 -0.954865D-03 -0.844594D-02 82 -0.650920D-03 0.353966D-02 -0.301509D-02 0.861993D-01 0.252419D-03 61 62 63 64 65 61 0.000000D+00 62 -0.532813D+00 0.000000D+00 63 0.203278D-01 -0.100378D-01 0.000000D+00 64 0.879418D-02 -0.477898D-02 0.192086D+02 0.000000D+00 65 0.500036D-03 -0.533490D-02 0.253565D+02 -0.469039D+00 0.000000D+00 66 -0.355518D-02 -0.728286D-02 -0.327618D+00 0.147669D+00 0.179548D+02 67 -0.254799D-02 -0.813268D-02 -0.421291D+00 0.591484D-01 0.178735D+02 68 -0.882875D-03 -0.777794D-02 -0.502724D+00 0.344092D+00 0.177914D+02 69 0.457991D-01 0.735784D-01 0.236665D+02 -0.545000D+00 -0.645862D+00 70 -0.215647D-02 -0.842050D-02 -0.345870D+00 0.106474D+00 0.241464D+00 71 0.777942D-02 -0.440650D-02 -0.502873D+00 0.350557D+00 0.341221D+00 72 0.301955D-01 0.411858D-03 -0.338485D+00 0.976028D-01 0.111304D+01 73 0.198856D-01 0.444247D-02 0.154126D+00 0.106479D-01 0.667333D-01 74 0.857168D-02 0.115440D-01 0.111931D-01 0.162597D-02 -0.674638D-02 75 0.797059D-03 -0.103717D-02 0.662035D-01 -0.634648D-02 -0.136262D-01 76 -0.249476D-02 -0.533445D-02 -0.237915D-02 -0.238409D-02 0.612866D-03 77 -0.350874D-02 -0.824488D-03 0.587395D-03 -0.584602D-02 -0.314333D-02 78 -0.720712D-03 -0.372014D-02 -0.550704D-02 -0.593296D-02 -0.327846D-02 79 0.470879D-01 0.836174D-01 0.930648D-01 -0.889069D-02 -0.653768D-01 80 0.843406D-02 0.192616D-02 -0.670906D-02 -0.496091D-02 -0.120985D-02 81 -0.209294D-02 0.491090D-02 0.549644D-02 -0.586671D-02 -0.983570D-02 82 0.300127D-01 0.346349D-01 0.607414D-03 0.123063D-02 -0.754217D-03 66 67 68 69 70 66 0.000000D+00 67 -0.523705D+00 0.000000D+00 68 -0.523820D+00 -0.507019D+00 0.000000D+00 69 0.155480D+00 0.115137D+01 0.495571D+00 0.000000D+00 70 0.116851D-01 -0.908544D-02 -0.104183D-01 0.179726D+02 0.000000D+00 71 -0.176181D-01 -0.212861D-01 0.875867D-02 0.180497D+02 -0.525544D+00 72 -0.198684D-01 0.966338D-01 -0.174735D-01 0.176794D+02 -0.509723D+00 73 0.695684D-03 -0.230408D-02 -0.564279D-02 0.926101D-01 0.546129D-02 74 -0.587400D-02 -0.226293D-02 -0.588477D-02 -0.935568D-02 -0.591081D-02 75 -0.317126D-02 0.410177D-03 -0.320667D-02 -0.630939D-01 -0.967673D-02 76 -0.460184D-02 0.862278D-03 -0.318267D-02 -0.994825D-03 -0.573560D-02 77 -0.549862D-02 -0.458800D-02 -0.608265D-02 -0.662401D-02 -0.676011D-02 78 -0.611966D-02 -0.329732D-02 -0.407988D-02 -0.177823D-02 -0.623956D-02 79 -0.671384D-02 -0.107797D-02 -0.169066D-02 -0.939718D-01 -0.868447D-02 80 -0.579399D-02 -0.428198D-02 -0.372347D-02 0.242045D-02 -0.511617D-02 81 -0.676783D-02 -0.573273D-02 -0.625527D-02 -0.883537D-02 -0.631868D-02 82 -0.403521D-02 -0.363884D-02 -0.338353D-02 0.420737D-02 -0.229952D-02 71 72 73 74 75 71 0.000000D+00 72 -0.514542D+00 0.000000D+00 73 -0.685064D-02 0.712722D-03 0.000000D+00 74 -0.504812D-02 0.994122D-03 0.191899D+02 0.000000D+00 75 -0.119173D-02 -0.814962D-03 0.254128D+02 -0.470942D+00 0.000000D+00 76 -0.422718D-02 -0.364640D-02 -0.425137D+00 0.569619D-01 0.178958D+02 77 -0.581766D-02 -0.407022D-02 -0.324644D+00 0.150860D+00 0.179581D+02 78 -0.370709D-02 -0.327656D-02 -0.503966D+00 0.343869D+00 0.177905D+02 79 0.243609D-02 0.427394D-02 0.236397D+02 -0.555562D+00 -0.644914D+00 80 -0.116638D-02 0.124305D-02 -0.501031D+00 0.350071D+00 0.329704D+00 81 -0.519778D-02 -0.233872D-02 -0.351177D+00 0.105008D+00 0.248838D+00 82 0.929072D-03 0.102630D-01 -0.337400D+00 0.101247D+00 0.111525D+01 76 77 78 79 80 76 0.000000D+00 77 -0.525284D+00 0.000000D+00 78 -0.506123D+00 -0.524068D+00 0.000000D+00 79 0.114424D+01 0.147934D+00 0.503406D+00 0.000000D+00 80 -0.218076D-01 -0.177742D-01 0.860486D-02 0.180570D+02 0.000000D+00 81 -0.856769D-02 0.115755D-01 -0.999345D-02 0.179734D+02 -0.525296D+00 82 0.954548D-01 -0.204489D-01 -0.173729D-01 0.176832D+02 -0.512699D+00 81 82 81 0.000000D+00 82 -0.510990D+00 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.545030D+02 0.000000D+00 3 -0.414351D+03 -0.382554D+03 0.000000D+00 4 -0.385476D+03 -0.414786D+03 -0.538198D+02 0.000000D+00 5 0.229116D+03 0.256978D+03 0.229424D+03 0.252444D+03 0.000000D+00 6 -0.198720D+02 -0.239948D+02 0.319987D+02 -0.503020D+02 0.229518D+03 7 -0.659369D+02 0.423173D+02 -0.244855D+02 -0.349549D+02 0.218102D+03 8 -0.250625D+02 -0.346777D+02 -0.657773D+02 0.432031D+02 0.215369D+03 9 0.300192D+02 -0.525980D+02 -0.205243D+02 -0.241598D+02 0.230166D+03 10 -0.282965D+01 0.206070D+01 -0.270874D+01 0.185686D+01 -0.815089D+01 11 -0.586725D-01 0.785851D-01 -0.627309D-01 0.854400D-01 -0.658274D+00 12 -0.577947D-01 -0.163575D+00 -0.662054D-01 -0.158607D+00 0.247497D+01 13 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0.115805D-02 0.453952D-01 0.150429D+00 -0.574686D-01 28 0.451116D-01 0.157604D+00 -0.886800D-02 0.509853D-02 -0.679209D-01 29 -0.144820D+00 -0.143344D+00 -0.895325D-01 -0.137928D+00 0.504245D+00 30 -0.885246D-01 -0.140335D+00 -0.144979D+00 -0.138702D+00 0.502552D+00 31 0.124104D-01 0.777394D-01 0.120686D-01 0.762632D-01 -0.265270D+00 32 -0.239110D-01 0.537163D-01 0.298928D-02 0.139188D-01 -0.320117D+00 33 0.183793D-02 0.147106D-01 -0.234937D-01 0.527500D-01 -0.319531D+00 34 -0.282713D-01 -0.116531D-01 -0.282585D-01 -0.115065D-01 -0.118314D+00 35 -0.140423D+00 0.254566D-01 -0.255129D+00 -0.141920D+00 0.222853D+01 36 -0.130122D+00 -0.131649D+00 -0.195228D+00 -0.185358D+00 0.915712D+00 37 -0.494763D-01 -0.498928D-01 -0.998312D-01 -0.892762D-02 0.388522D+00 38 -0.319719D-01 -0.171866D-01 -0.780958D-02 -0.356949D-01 -0.887076D-02 39 -0.860599D-01 -0.295913D-01 -0.118939D+00 -0.738640D-01 0.593133D+00 40 -0.389861D-01 -0.497586D-01 -0.391482D-01 -0.630304D-01 0.166607D+00 41 -0.830861D-01 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 P P P P Co P P P P Si C C C H N N C C C C C C H H H C C C C C C H H H C H C H H H C H H H C H C H H H C H H H C H H H C H H H C H C H H H C H H H C H C H H H C H H H -0.089748 -0.070470 -0.087572 -0.070185 -0.316284 -0.322392 -0.015374 -0.016480 -0.321850 1.013536 0.369851 0.376376 -0.297111 0.207682 -0.672744 -0.658609 0.009638 0.182925 0.182293 -0.235403 -0.234668 -0.155223 0.191378 0.191271 0.194622 0.017561 0.180497 0.180609 -0.238441 -0.238207 -0.157124 0.190912 0.190957 0.194745 -0.236896 0.206297 -0.526331 0.184438 0.181840 0.180187 -0.545685 0.188404 0.233097 0.176550 -0.236502 0.205961 -0.545977 0.233074 0.188703 0.176608 -0.526531 0.181850 0.184428 0.180332 -0.638443 0.239339 0.239905 0.233361 -0.637448 0.239817 0.234956 0.238816 -0.238695 0.202708 -0.544450 0.186869 0.244645 0.175193 -0.527110 0.183839 0.181509 0.179181 -0.237768 0.203612 -0.545714 0.244714 0.187473 0.175212 -0.527412 0.181496 0.183928 0.179647 0.00000 -9.3509 0.1028 -17.5132 19.8535 -294.4826 -315.3428 -315.2937 0.0212 -13.7501 -0.1117 13.8904 -6.9698 -6.9207 0.0212 -13.7501 -0.1117 -112.6670 0.4060 -252.7223 -30.9971 0.3604 -75.6975 -96.4847 1.5789 -53.5555 0.5744 -14202.1413 -6947.0371 -10113.3168 0.1515 -381.2971 1.0952 3.2222 -59.0672 -6.2054 -3501.6301 -4063.0572 -2934.6753 0.3437 -105.7626 -1.3341 GINC-KIMIK6006 EGARCIA 2022-07-02T00:00:00.000 0 opt freq 0 1 Version=EM64L-G09RevD.01 HF=-5640.0485469 RMSD=2.025e-09 Dipole=-3.6789442,0.0404609,-6.8902093 Quadrupole=10.327204,-5.1818407,-5.1453633,0.0157746,-10.2228725,-0.0830538 PG=C01 [X(C29H41Co1N2P8Si1)] 0 3.31937749 1.09115511 1.71606583 0 2.51321672 -1.12871505 3.72053074 0 3.31784643 -1.09449966 1.67721783 0 2.51342911 1.05879859 3.75722098 0 1.26774418 -0.0075998 2.033446 0 0.14231028 -1.70647416 0.76261968 0 -0.71926502 -1.09957218 2.64202981 0 -0.71518028 1.08356069 2.65580056 0 0.1442455 1.71234942 0.78265598 0 -0.48679692 0.01048542 -0.51481734 0 -0.25967865 0.03402365 -3.32313287 0 -2.58212742 0.02698478 -2.41319479 0 -1.64886174 0.0383981 -3.44876865 0 -2.04296522 0.05157393 -4.45766053 0 0.37424591 0.01803211 -2.1296662 0 -2.22078163 0.01353701 -1.1133714 0 1.83685939 0.00392603 -2.08117305 0 2.53530001 1.23404449 -2.05343961 0 2.50962099 -1.2408949 -2.07523539 0 3.93140756 1.18508024 -1.95178453 0 3.90650101 -1.22293539 -1.97460468 0 4.61257327 -0.02666596 -1.89640666 0 4.49319998 2.11288226 -1.92559968 0 4.44942253 -2.16200824 -1.96381121 0 5.69550452 -0.03863406 -1.81158355 0 -3.22788731 0.00335885 -0.05619183 0 -3.68701349 -1.2394244 0.44080559 0 -3.68832255 1.23671778 0.46286768 0 -4.5854022 -1.2163223 1.51558788 0 -4.58726351 1.19376945 1.53655331 0 -5.02080281 -0.01632096 2.0697381 0 -4.9547823 -2.1531329 1.9194861 0 -4.95906487 2.12311289 1.95526354 0 -5.71243398 -0.02415727 2.90742607 0 -3.32192552 -2.58263506 -0.19037574 0 -2.43702363 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-2.2246541 0 0.78545351 2.47643754 -2.07537563 0 2.36371475 3.64934839 -1.21778473 0 1.74111372 4.54856363 -1.28719747 0 2.32375269 3.27932816 -0.19192579 0 3.39579427 3.94821089 -1.43321012 0 2.08613488 3.13053674 -3.6565277 0 1.5820066 4.09597443 -3.78075811 0 3.15578909 3.28101578 -3.84411492 0 1.70833079 2.44947278 -4.42182074 0 1.80666944 -2.58508555 -2.26202824 0 0.73503953 -2.44650296 -2.08870315 0 2.30434486 -3.66785802 -1.28573597 0 2.3019592 -3.31308614 -0.25342164 0 1.65498941 -4.54822606 -1.35121307 0 3.32141719 -3.99196294 -1.5339554 0 1.98479012 -3.09405226 -3.70907677 0 3.04663139 -3.25533285 -3.92926591 0 1.46397931 -4.04997877 -3.83778402 0 1.5942329 -2.39304797 -4.44981072