Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName GSH-H_tt_130_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1902.9024860000 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.345e-05 Time for diagonalization 0.241 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.151 sec Total time needed 0.398 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName GSH-H_tt_130_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1921.2788072322 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.962e-05 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.150 sec Total time needed 0.428 sec 7 1 6 1 6 8 6 6 8 7 1 6 1 1 1 8 1 1 16 1 6 8 6 1 1 6 1 1 6 1 7 1 1 6 8 8 1 1 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 TightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true chelpg grid 0.1 rmax 3.0 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 290.1885 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67.2967 67.5426 67.6837 68.1873 68.4314 68.6953 69.0205 69.2980 69.3958 69.6385 70.0716 70.1447 70.5960 70.6575 71.0857 71.1066 71.4517 71.7143 71.8788 72.0021 72.3903 72.7075 73.0104 73.5645 73.7354 73.9942 74.1602 74.4211 74.6055 74.7101 75.0340 75.2169 75.6746 75.8853 76.0209 76.2432 76.5462 76.7773 76.9113 77.4091 77.5942 77.9396 78.0147 78.3739 78.4108 78.5999 78.7469 79.2517 79.4029 79.6201 79.6542 79.8389 80.0700 80.3269 80.4138 80.6921 80.9947 81.0737 81.2917 81.5728 81.7996 81.8936 82.0239 82.3765 82.5066 82.7069 83.2093 83.2820 83.4166 83.6500 83.7513 83.9133 84.0411 84.2162 84.3381 84.5309 84.8170 84.9770 85.1158 85.2309 85.5735 85.7294 85.7773 85.9910 86.1692 86.2899 86.5739 86.6490 86.7264 87.0128 87.2596 87.4481 87.7590 87.8467 88.0554 88.1694 88.4270 88.5833 88.6474 88.8061 89.0102 89.1374 89.3325 89.4712 89.6362 89.9830 90.0999 90.1619 90.3241 90.5485 90.6800 90.7902 90.9809 91.2451 91.4619 91.5639 91.7241 91.8192 92.3302 92.4091 92.8975 93.1176 93.1844 93.3520 93.5176 93.8464 94.0452 94.1794 94.4088 94.4542 94.7560 94.9195 95.1846 95.3126 95.4667 95.6255 95.6743 95.9417 96.1578 96.3384 96.6284 96.8939 96.9377 97.2508 97.3644 97.7263 97.9362 98.3439 98.4571 98.5704 98.8681 99.0848 99.2533 99.5034 99.5911 99.8976 99.9824 100.2492 100.5365 100.6872 100.9906 101.0392 101.1032 101.3526 101.5582 101.9421 102.4393 102.5564 102.7123 102.9322 103.1917 103.3934 103.6987 103.8885 104.0572 104.4391 104.5775 104.7465 104.9313 105.4044 105.5279 105.7398 105.8699 106.0244 106.1612 106.5505 106.6881 106.9008 106.9169 107.1785 107.3473 107.4839 107.7168 107.9580 108.2662 108.5376 108.6325 108.7619 109.1736 109.5563 109.7056 110.0230 110.4008 110.5783 110.7458 110.8757 111.0043 111.1390 111.2137 111.4878 111.6203 111.9712 112.0754 112.3314 112.6946 112.7956 113.1957 113.5412 113.8531 113.9225 114.0119 114.1202 114.6069 114.8370 115.1638 115.2417 115.6082 115.6606 115.7930 115.9106 116.3921 116.8656 116.9129 117.3362 117.4032 117.5650 117.7192 117.8508 118.2943 118.5260 118.9549 119.1606 119.3521 119.7291 120.1056 120.3202 120.6487 121.1642 121.2953 121.4157 121.6224 121.8444 122.1236 122.3039 122.7560 123.5482 123.6947 123.8515 124.2927 124.7574 125.1317 125.7610 125.8682 126.2070 126.5946 126.7659 127.1992 127.4319 127.6978 127.8996 128.1224 128.7221 128.9708 129.3061 129.4564 129.6310 129.9551 130.2999 130.6026 130.6584 130.8555 131.4023 131.6687 131.8974 132.2224 132.7062 133.2578 133.4620 133.7439 133.9524 134.3739 134.8416 135.0488 135.5097 135.6481 135.7193 136.3608 136.8013 137.3463 137.4523 137.7914 137.9630 138.2327 138.5821 139.2032 139.3295 139.6722 139.9925 140.3140 140.5887 140.8589 140.9940 141.2163 141.3682 141.4853 142.0910 142.3615 142.4993 143.0593 143.1601 143.6791 144.1536 144.2561 144.5486 145.1240 145.4263 145.9388 146.1273 146.4495 146.5083 147.3542 147.5063 147.9198 148.0836 148.6089 149.1100 149.3238 149.8008 150.1035 150.3326 150.7166 150.9465 151.1416 151.2183 151.5674 151.9781 152.2358 152.3324 152.6617 152.9218 153.0162 153.4662 153.7802 154.2442 154.6325 154.8366 155.4410 155.8158 155.9233 156.4984 157.0526 157.3398 157.6911 158.2172 158.5530 159.4843 159.8582 160.8684 160.9596 161.3868 161.9371 162.4268 164.0166 164.5859 164.8299 164.9812 168.0690 168.5423 168.7085 168.8366 169.7977 170.2406 170.8061 172.1642 172.3257 172.5515 174.1699 174.2376 174.7336 175.5795 175.8488 176.1994 176.3244 176.8477 177.2548 177.4400 178.0165 178.0889 178.2260 179.2717 180.3978 180.8978 181.2492 181.4714 181.9538 182.1050 183.5811 184.3365 184.8975 185.1396 185.7341 186.1141 186.2023 186.4209 187.2834 187.4184 187.6612 187.7854 188.1715 188.9877 189.2984 189.8918 192.5604 192.6952 193.8493 194.1777 194.5632 195.5343 196.7381 197.3177 198.2177 201.7621 203.0788 203.3394 203.4811 207.2390 243.9787 253.9198 258.8828 551.1443 624.7295 628.7627 632.7228 633.7157 634.4928 636.1421 636.8496 637.9247 639.6233 642.5659 895.0325 896.6994 899.4637 1194.1191 1194.8054 1195.9287 1198.9464 1199.7867 1200.4000 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H -0.215987 0.190289 -0.141131 0.140995 0.369311 -0.387124 0.267380 0.014304 -0.367538 -0.257276 0.148666 -0.153983 0.188705 0.136673 0.126272 -0.226660 0.263626 0.163121 -0.157260 0.117000 0.264913 -0.334529 -0.200219 0.126181 0.108490 -0.149743 0.150259 0.026642 0.010656 0.163749 -0.067613 0.228494 0.227463 0.292031 -0.271808 -0.283642 0.257808 0.231486 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 0.328684 -0.020838 -0.030849 0.038589 -0.424302 0.128844 -0.352027 -0.145359 0.135822 0.326719 0.039672 -0.223048 -0.028725 0.005156 0.010717 0.405033 -0.112248 0.040204 0.467677 -0.145677 -0.386036 0.122075 0.010816 0.034599 0.021534 -0.015416 0.039230 0.026353 -0.044521 0.046700 0.606281 -0.027803 0.048029 -0.427940 0.157202 0.369996 -0.065967 0.040824 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 7.2160 0.8097 6.1411 0.8590 5.6307 8.3871 5.7326 5.9857 8.3675 7.2573 0.8513 6.1540 0.8113 0.8633 0.8737 8.2267 0.7364 0.8369 16.1573 0.8830 5.7351 8.3345 6.2002 0.8738 0.8915 6.1497 0.8497 0.9734 5.9893 0.8363 7.0676 0.7715 0.7725 5.7080 8.2718 8.2836 0.7422 0.7685 7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000 -0.2160 0.1903 -0.1411 0.1410 0.3693 -0.3871 0.2674 0.0143 -0.3675 -0.2573 0.1487 -0.1540 0.1887 0.1367 0.1263 -0.2267 0.2636 0.1631 -0.1573 0.1170 0.2649 -0.3345 -0.2002 0.1262 0.1085 -0.1497 0.1503 0.0266 0.0107 0.1637 -0.0676 0.2285 0.2275 0.2920 -0.2718 -0.2836 0.2578 0.2315 3.1661 1.0133 3.9004 1.0087 4.1424 2.1328 4.1718 3.8687 2.1414 3.0934 1.0089 4.0315 1.0074 1.0223 1.0067 2.2711 1.0477 1.0001 2.1683 1.0203 4.2355 2.1940 3.9614 1.0247 1.0297 3.8564 1.0252 1.0763 3.8173 1.0018 3.5630 1.0944 0.9778 4.3196 2.2168 2.2130 1.0046 0.9886 3.1661 1.0133 3.9004 1.0087 4.1424 2.1328 4.1718 3.8687 2.1414 3.0934 1.0089 4.0315 1.0074 1.0223 1.0067 2.2711 1.0477 1.0001 2.1683 1.0203 4.2355 2.1940 3.9614 1.0247 1.0297 3.8564 1.0252 1.0763 3.8173 1.0018 3.5630 1.0944 0.9778 4.3196 2.2168 2.2130 1.0046 0.9886 -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 0.9597 0.9104 1.2300 0.9857 0.9275 0.9914 1.8441 1.3477 0.2122 0.9272 1.8931 0.8764 0.9944 0.9942 0.1221 0.9643 1.1656 0.9654 0.9779 1.0772 0.8748 1.0124 2.0388 0.9481 0.9901 1.0341 0.9154 0.9902 0.9606 0.9507 0.9782 0.8653 0.9427 0.8287 0.9398 0.9266 2.1032 1.2219 0.9426 0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 5 31 6 7 6 8 7 9 7 10 7 11 8 16 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36 -0.082961636 -1406.312157835132 3.61285 -1.74475 1.86810 -2.86928 -0.02993 -2.89922 -2.59860 -0.34723 -2.94583 4.53577 11.52900 298.15 1.00 308.33 -1406.31215784 0.31073447 0.01760912 0.00141627 0.00141627 -1405.98098170 0.02044166 0.31073447 0.33117614 -1405.98098170 0.00094421 -1405.98003749