Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 7s7p6d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 6s4p3d2f1g 0 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 1 Ag ECP Def2-ECP 53 Ag 1 1 Ag ECP Def2-ECP 53 Ag 1 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1546 RIJ-COSX (HFX calculated with COS-X)) on IntName CBD_Ag_Iso3_33 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2406.6217534786 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.588e-06 Time for diagonalization 0.251 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.432 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1546 RIJ-COSX (HFX calculated with COS-X)) on IntName CBD_Ag_Iso3_33 HFTyp RHF Charge 1 Mult 1 NEL 190 Dim 1189 ENuc 2403.1990255425 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.598e-06 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.186 sec Total time needed 0.370 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 47 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3 Opt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG maxcore 5120 pal nprocs 16 chelpg grid 0.1 rmax 3.0 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OOCCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3CC3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3C3C3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3C3C3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3C3C3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 392.09169999999983 AuxInfo=1/0/N:23,19,14,13,22,21,20,18,6,5,7,16,17,10,9,15,3,4,11,12,8,1,2;54/E:(12,13)(19,20)(22,23);/CRV:2.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3;/rA:54OO3CCCCCC3C3C3C3C3CCC3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s5;s4;s4;s6s7;s3;s1s8;s2s8;s9;s10;;s11s15;s12s15;s15;s10;s18;s20;s21;s22;s3;s4;s5;s5;s6;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s1;s2;s22;s22;s23;s23;s23;s2s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1115.682335118870 -1115.685625434145 -1115.686832113355 -1115.687587188648 -1115.688027638869 -1115.688321312239 -1115.688531568328 -1115.688637818726 -1115.688696725783 -1115.688725370506 -1115.688737698541 -1115.688742376765 -1115.688743838008 -1115.688744290872 0 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 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3.4040 3.4802 3.5805 3.7167 3.8101 3.8163 4.0342 4.1336 4.1830 4.2640 4.5124 4.5407 4.6170 4.7215 4.8222 4.9307 5.0158 5.0863 5.1548 5.2583 5.2931 5.4450 5.4648 5.5541 5.7852 5.8394 5.9739 6.1756 6.2745 6.3364 6.4025 6.4952 6.5870 6.7742 6.8397 6.9156 7.0172 7.2012 7.2662 7.3301 7.4527 7.5210 7.5525 7.6366 7.8613 7.9697 8.0964 8.3093 8.3727 8.5046 8.6033 8.7632 8.9212 8.9938 9.1735 9.3221 9.3775 9.4335 9.5338 9.6726 9.7816 9.9667 10.0697 10.2011 10.3015 10.4062 10.4967 10.5964 10.6186 10.6751 10.7274 10.8544 10.9819 11.1416 11.1769 11.3486 11.3703 11.4071 11.4966 11.5743 11.6871 11.7244 11.8291 11.9342 12.0235 12.0767 12.1954 12.2912 12.3305 12.4430 12.5258 12.5755 12.6381 12.6955 12.7571 12.8456 12.9221 12.9296 12.9886 13.0724 13.1768 13.2381 13.3179 13.4120 13.4604 13.5496 13.6816 13.7524 13.9415 13.9798 14.0808 14.2603 14.3153 14.5013 14.5770 14.7314 14.9164 14.9990 15.2597 15.3746 15.5601 15.5696 15.8255 15.9313 16.1103 16.1518 16.2651 16.4134 16.5486 16.6414 16.7409 16.9457 16.9761 17.1650 17.2195 17.2933 17.5886 17.7335 17.8013 17.9101 18.1509 18.2811 18.2980 18.4778 18.5266 18.7373 19.0177 19.1194 19.3086 19.3728 19.5317 19.7218 19.9757 20.0869 20.1148 20.2913 20.3880 20.6776 20.8063 20.8718 20.9682 21.0409 21.1973 21.2889 21.4678 21.6184 21.7972 22.0190 22.0351 22.3016 22.3901 22.4893 22.7973 22.8347 23.0653 23.1876 23.2490 23.3940 23.4969 23.5910 23.8871 24.0015 24.2768 24.4066 24.4993 24.6058 24.7819 24.8468 24.9258 25.0911 25.3439 25.4005 25.4475 25.5017 25.6190 25.8313 26.2252 26.3091 26.4862 26.5483 26.7332 26.7690 26.8363 26.8851 27.2407 27.2544 27.3604 27.4068 27.5136 27.7756 27.9813 28.0381 28.2696 28.3097 28.4077 28.6826 28.7463 28.8918 28.8965 29.1122 29.2333 29.3588 29.4102 29.5892 29.7345 29.7606 29.9373 29.9795 30.1885 30.2687 30.4801 30.5414 30.7146 30.7865 30.9817 31.1645 31.2400 31.3779 31.6286 31.7111 31.8858 31.9899 32.0892 32.2010 32.2493 32.3226 32.4738 32.7150 32.8675 32.9066 33.0145 33.1775 33.2493 33.3346 33.4638 33.6423 33.7035 33.9021 33.9185 34.0429 34.1823 34.1987 34.5050 34.5817 34.7539 34.8102 35.0105 35.0956 35.2976 35.4243 35.5871 35.7575 35.8262 36.0137 36.1286 36.1413 36.1819 36.4964 36.6268 36.7027 36.8407 36.9716 37.2922 37.3708 37.4510 37.8857 37.9464 38.1152 38.2130 38.3722 38.4537 38.6134 38.6561 38.7018 38.9497 39.0287 39.0952 39.2647 39.3490 39.3837 39.4948 39.5941 39.7375 39.8419 39.9507 40.1611 40.1727 40.2943 40.4600 40.5226 40.5547 40.5944 40.7006 40.8968 40.9811 41.2008 41.2374 41.4594 41.5259 41.5903 41.7182 41.8334 41.9463 41.9899 42.1391 42.2972 42.3267 42.6109 42.7790 42.8225 43.0077 43.1817 43.2388 43.3345 43.4606 43.5743 43.7277 43.8986 44.0401 44.2682 44.2952 44.6399 44.7079 44.7917 45.0397 45.2332 45.2738 45.4463 45.5558 45.5969 45.8804 46.0537 46.1573 46.4799 46.5773 46.6938 46.8833 47.1270 47.3478 47.5564 47.7604 47.8594 47.9913 48.1656 48.3892 48.5737 48.6458 48.7816 49.0209 49.4058 49.5368 49.6554 49.8729 49.9406 50.1266 50.2739 50.4433 50.5255 50.7690 51.1321 51.3163 51.4303 51.7277 52.0341 52.4578 52.5150 52.9149 52.9992 53.2927 53.4483 53.5712 53.7793 54.1024 54.5100 54.7883 54.8354 55.3096 55.4102 55.5547 55.6159 55.8637 56.3090 56.3804 56.6448 56.8766 56.9623 57.1891 57.3758 57.6455 57.8666 58.0360 58.1096 58.5449 58.6793 58.7865 58.9907 59.1564 59.4988 59.6795 59.7299 60.0528 60.1862 60.4129 60.6960 60.9946 61.1574 61.3332 61.4901 61.5861 61.9908 62.1927 62.5176 62.6552 62.8448 63.2461 63.6854 64.1353 64.3989 64.6276 64.8891 65.2917 65.4851 65.8454 66.2494 66.3847 66.9892 67.1276 67.3600 67.4205 67.6107 67.8743 68.0173 68.1411 68.3251 68.4957 68.8747 69.2049 69.3815 69.4555 69.6585 69.6855 69.9694 70.0885 70.4284 70.5629 70.6990 70.8313 70.9788 71.2185 71.3890 71.6070 71.8216 71.9833 72.2560 72.4111 72.6964 72.7791 72.7929 73.1512 73.3488 73.4924 73.7541 73.8926 74.0892 74.3021 74.3729 74.5474 74.6395 74.7821 74.9215 75.2463 75.4304 75.4761 75.9197 75.9753 75.9870 76.4467 76.4761 76.5021 76.7432 76.9333 77.0001 77.2393 77.3671 77.4123 77.5230 77.6207 77.8243 77.8607 78.0528 78.0732 78.2106 78.3766 78.4853 78.6910 78.8033 78.9914 79.0650 79.1590 79.4052 79.4635 79.5073 79.7164 79.7886 79.9667 80.1852 80.4340 80.5179 80.7112 80.8333 80.9343 80.9826 81.0634 81.2913 81.4073 81.4897 81.6687 81.8966 82.0643 82.1636 82.2945 82.4310 82.5779 82.6403 82.7142 82.9292 83.1680 83.3264 83.4341 83.5957 83.8276 83.8803 84.0314 84.1248 84.2475 84.2843 84.4520 84.5094 84.7112 84.7482 84.8976 84.9198 85.1529 85.2616 85.3000 85.3198 85.4587 85.6270 85.8224 85.8893 86.0086 86.0295 86.1679 86.2607 86.3541 86.4503 86.6922 86.8978 86.9886 87.2833 87.3118 87.4483 87.6394 87.6498 87.8127 87.8729 87.9547 88.0859 88.2293 88.2989 88.5966 88.7127 88.8748 88.9554 89.0387 89.1258 89.1678 89.2987 89.4727 89.6843 89.8682 89.9952 90.0765 90.3132 90.4410 90.6422 90.8668 90.9725 91.0695 91.2215 91.3466 91.4151 91.5305 91.6760 91.7772 91.9483 92.1493 92.2434 92.2972 92.5123 92.6743 92.7516 92.7831 93.1682 93.2414 93.3022 93.4724 93.6055 93.7916 93.9271 94.0974 94.1670 94.3549 94.4741 94.6326 94.7594 94.9735 94.9872 95.0552 95.2304 95.2672 95.4297 95.4684 95.5983 95.8179 95.8811 96.1482 96.4075 96.5805 96.6050 96.7979 96.9306 97.0327 97.1159 97.2051 97.3142 97.4917 97.5621 97.7564 97.9031 98.0941 98.1988 98.3234 98.4358 98.6508 98.7745 99.0417 99.1575 99.4146 99.4946 99.5490 99.6787 99.9223 100.0195 100.1481 100.3498 100.5416 100.6137 100.6937 100.9197 100.9830 101.0952 101.4010 101.4999 101.5921 101.7590 101.8519 102.0504 102.3102 102.4850 102.6046 102.7387 102.8359 102.8772 103.0741 103.3825 103.6612 103.6964 103.8328 104.0789 104.1985 104.3691 104.5581 104.6443 104.8260 104.9461 105.1963 105.2119 105.4318 105.4531 105.5482 105.7219 105.8367 105.9943 106.1942 106.4785 106.6334 106.7220 106.8311 106.9002 107.0661 107.2699 107.3587 107.4861 107.6133 107.6725 107.7435 107.9223 108.0716 108.1638 108.2536 108.5147 108.6585 108.7680 108.9515 108.9894 109.0938 109.1877 109.3461 109.4634 109.5738 109.6332 109.7871 109.8131 109.9274 110.0590 110.2762 110.3262 110.5384 110.7115 110.7793 110.9705 111.1124 111.2447 111.4622 111.5693 111.6266 111.8985 111.9877 112.1500 112.2655 112.3666 112.4593 112.6054 112.7719 112.8607 112.9396 113.0264 113.2457 113.3794 113.4639 113.6262 113.7150 113.8492 113.9378 114.0132 114.1074 114.4863 114.5679 114.5922 114.7282 114.8084 115.0477 115.1373 115.3492 115.3916 115.5375 115.6440 115.9780 116.1368 116.2992 116.3887 116.4988 116.5955 116.8219 116.9951 117.1104 117.2260 117.3787 117.6835 117.7073 117.8069 118.0217 118.1404 118.4262 118.4868 118.6848 118.7217 118.9826 119.1431 119.2811 119.5901 119.7792 119.9651 120.0521 120.2361 120.3693 120.4778 120.5893 120.7290 120.7822 121.0459 121.4531 121.6418 121.8076 121.9626 122.1300 122.3868 122.4300 122.6792 122.8573 123.1973 123.2836 123.4820 123.6129 124.0115 124.1179 124.3075 124.4281 124.6540 125.0376 125.1421 125.2231 125.6059 125.9402 126.0766 126.2522 126.6944 126.7565 127.0096 127.2018 127.3921 127.6461 127.7022 127.9316 128.1031 128.3315 128.3934 128.7055 128.7998 128.8716 128.9471 129.1480 129.5138 129.7568 129.9391 130.3439 130.4733 130.6273 130.8811 131.3018 131.4673 131.5877 131.8438 131.9328 132.0154 132.2482 132.2910 132.3971 132.7112 132.7712 132.9480 133.1207 133.2681 133.4609 133.7158 133.8876 134.0474 134.2375 134.3505 134.5763 134.5908 135.1374 135.1528 135.2928 135.4512 135.6398 135.8487 136.1361 136.2741 136.4753 136.6575 136.7531 136.8785 136.9165 137.5561 137.6319 137.7236 137.9457 138.0164 138.1758 138.2322 138.4411 138.5973 138.7300 138.9706 139.1178 139.4805 139.6712 139.7860 140.0188 140.1979 140.3533 140.9979 141.5521 141.7787 142.2986 142.3016 142.6545 142.8219 143.0539 143.5160 143.6703 143.7856 144.2509 144.3946 144.5098 144.9015 145.1857 145.2011 145.3340 145.8034 146.1386 146.2844 146.5240 146.6456 146.7325 146.8570 147.0909 147.3206 147.4690 147.7484 147.8436 147.9299 148.3110 148.4621 148.6771 148.8065 149.1731 149.5250 149.5838 149.7092 149.7462 149.8800 149.9563 149.9896 150.2258 150.4492 150.5510 150.6070 150.6995 150.7438 150.8559 150.8976 151.0452 151.4413 151.4584 151.5810 151.7516 152.0218 152.0776 152.2310 152.3537 152.6570 152.8372 153.1281 153.4595 153.7114 153.8125 154.0889 154.1534 154.6122 154.8740 154.9273 155.3123 155.6379 155.9492 156.2101 156.6374 156.8080 157.0515 157.1592 157.4623 157.7652 158.1409 158.1937 158.8673 159.1379 159.4952 159.8147 160.1904 160.3733 160.7627 161.2927 162.5965 164.6250 167.3605 168.3072 170.8997 174.5793 176.1961 176.4225 180.2425 180.6721 182.7311 184.4407 185.1956 187.0822 187.8269 188.6257 192.9537 193.8737 201.1392 204.3203 205.2327 207.1615 616.6805 621.2617 625.0558 628.5930 629.4721 632.0013 633.3719 634.9306 635.3974 636.0775 636.3937 637.5002 638.2192 639.7498 640.2450 641.2870 642.7512 644.0628 645.3897 647.4267 652.5620 931.5120 1203.1913 1203.5773 3026.5912 1.0000000 0 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag -0.296678 -0.384198 0.187626 0.031518 -0.213344 -0.071727 -0.218611 -0.215860 0.000006 -0.168834 0.266221 0.343629 -0.189152 -0.254975 -0.010525 -0.174495 -0.161282 -0.160366 -0.162194 -0.135542 -0.130521 -0.095482 -0.250132 0.085271 0.128080 0.112611 0.098550 0.103514 0.114489 0.186302 0.109647 0.124767 0.095397 0.100626 0.096739 0.095943 0.090658 0.088445 0.107139 0.096843 0.094261 0.069755 0.089372 0.076381 0.055814 0.087481 0.188662 0.212916 0.038819 0.073469 0.094955 0.064411 0.082724 0.400877 0 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag 0.366972 0.382075 -0.055603 -0.051468 0.010391 0.001272 -0.002378 -0.059754 -0.069124 -0.093238 -0.173966 -0.154309 0.034137 0.027253 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0.9973 0.9971 1.0063 0.9957 1.0073 1.0110 1.0215 1.0256 1.0068 1.0012 1.0203 1.0242 1.0157 1.0102 1.0053 1.0101 1.0478 1.0314 1.0102 1.0096 1.0062 1.0020 1.0052 1.1056 2.1671 2.0478 3.6301 3.4678 3.9336 3.8560 3.7884 3.8603 3.6722 3.7705 4.0404 3.6021 3.9497 3.9549 3.8973 3.9762 4.1043 3.8730 3.9498 3.8800 3.8720 3.8799 3.9562 1.0093 1.0195 1.0170 1.0094 1.0130 1.0166 1.0234 0.9973 0.9971 1.0063 0.9957 1.0073 1.0110 1.0215 1.0256 1.0068 1.0012 1.0203 1.0242 1.0157 1.0102 1.0053 1.0101 1.0478 1.0314 1.0102 1.0096 1.0062 1.0020 1.0052 1.1056 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0652 1.0008 0.1200 0.6483 0.9835 0.2603 0.8441 0.8884 0.8821 1.0109 0.9308 0.7656 0.9644 0.9087 1.0133 1.0154 0.9623 0.9995 1.0131 1.3745 1.0208 0.4480 1.3729 1.3255 1.0400 0.3241 0.9590 1.8864 1.4563 1.5339 0.9690 0.9732 0.9894 0.9871 0.9826 0.9890 1.4301 1.4488 0.8582 0.9270 0.9067 0.9108 1.0089 1.0238 0.9952 1.0150 0.9348 1.0075 1.0123 0.9389 0.9929 0.9979 0.9506 0.9968 0.9994 0.9999 0.9916 0.9967 0 10 0 46 1 7 1 11 1 47 1 53 2 3 2 4 2 9 2 23 3 6 3 7 3 24 4 5 4 25 4 26 5 8 5 27 5 28 6 8 6 29 6 53 7 10 7 11 8 12 8 53 9 13 9 18 10 15 11 16 12 30 12 31 12 32 13 33 13 34 13 35 14 15 14 16 14 17 15 36 16 37 17 19 17 38 17 39 18 40 18 41 19 20 19 42 19 43 20 21 20 44 20 45 21 22 21 48 21 49 22 50 22 51 22 52 -0.030541476 -1115.688743632669 169.41053 -171.05562 -1.64508 114.63846 -115.52734 -0.88888 -7.12557 7.37773 0.25216 1.88680 4.79585 298.15 1.00 422.34 -1115.68874363 0.47219594 0.02335646 0.00141627 0.00141627 -1115.19035870 0.02618900 0.47219594 0.49838494 -1115.19035870 0.00094421 -1115.18941449 -1115.18941449 -0.07993116 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