Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 1 2 3 3 2 2 4 3 3 4 1 2 2 2 3 3 4 2 4 2 1 2 2 2 3 2 2 3 3 3 3 2 3 2 3 2 2 4 2 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/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 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName YGG-H_cc_126_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 903 ENuc 1700.7297483699 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 8.497e-06 Time for diagonalization 0.276 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.153 sec Total time needed 0.435 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 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName YGG-H_cc_126_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 903 ENuc 1710.5856554632 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 7.596e-06 Time for diagonalization 0.271 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.442 sec 7 1 6 6 1 1 8 6 6 8 7 1 1 1 6 6 8 1 8 1 7 1 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 8 1 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 VeryTightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true Recalc_Hess 10 chelpg grid 0.1 rmax 3.0 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 278.1561999999999 AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1047.220662003303 -1047.226029661171 -1047.226102767138 -1047.226135031462 -1047.226145737883 -1047.226159332682 -1047.226165807541 -1047.226170318029 -1047.226172411238 -1047.226173725885 -1047.226174115473 -1047.226174573567 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 0.334392 0.008235 -0.043137 -0.417604 0.038888 0.038828 0.117845 -0.348127 -0.045497 0.066592 0.331035 0.041054 0.039242 0.009345 -0.371641 -0.054548 0.086220 0.034496 0.365512 -0.052355 0.589508 0.046465 0.007730 0.055144 -0.008027 0.044639 0.036956 -0.101139 -0.014983 0.005519 -0.005689 0.026065 -0.019934 0.033381 -0.191762 0.030999 0.024214 0.346600 -0.084461 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 7.1486 0.7896 6.1008 5.7052 0.8601 0.8613 8.3116 5.7028 6.0971 8.4501 7.1420 0.8736 0.8615 0.8022 5.8504 6.0349 8.3392 0.8672 8.2585 0.7412 7.0648 0.7727 0.7427 0.7622 6.1449 0.8675 0.8806 5.9244 6.2496 6.1854 6.1274 0.8732 6.1298 0.8585 5.8152 0.8601 0.8869 8.2819 0.7744 7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 8.0000 1.0000 -0.1486 0.2104 -0.1008 0.2948 0.1399 0.1387 -0.3116 0.2972 -0.0971 -0.4501 -0.1420 0.1264 0.1385 0.1978 0.1496 -0.0349 -0.3392 0.1328 -0.2585 0.2588 -0.0648 0.2273 0.2573 0.2378 -0.1449 0.1325 0.1194 0.0756 -0.2496 -0.1854 -0.1274 0.1268 -0.1298 0.1415 0.1848 0.1399 0.1131 -0.2819 0.2256 3.2089 1.0261 3.8633 4.3512 0.9895 0.9936 2.1811 4.1447 3.8642 2.0443 3.1204 1.0018 0.9975 1.0066 4.3809 3.9388 2.1946 1.0126 2.2420 1.0005 3.5687 0.9751 1.0170 0.9961 3.8709 1.0194 1.0030 3.6041 3.9991 4.0372 3.9544 1.0023 3.9063 1.0063 4.0764 1.0063 1.0048 2.2166 1.0178 3.2089 1.0261 3.8633 4.3512 0.9895 0.9936 2.1811 4.1447 3.8642 2.0443 3.1204 1.0018 0.9975 1.0066 4.3809 3.9388 2.1946 1.0126 2.2420 1.0005 3.5687 0.9751 1.0170 0.9961 3.8709 1.0194 1.0030 3.6041 3.9991 4.0372 3.9544 1.0023 3.9063 1.0063 4.0764 1.0063 1.0048 2.2166 1.0178 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 0.9008 0.9287 1.3764 0.9617 0.9612 0.9613 2.0415 1.2777 0.9230 1.7850 0.9558 0.9736 0.9735 0.1123 0.9428 1.2387 0.9099 2.0380 0.9864 0.8634 0.9650 0.9392 0.9367 0.8680 0.9082 0.9967 1.0041 0.8518 1.3154 1.3744 1.5026 0.9876 1.4699 0.9533 1.3917 0.9603 1.3718 0.9532 1.1693 0.9817 0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 9 22 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H -0.148645 0.210403 -0.100759 0.294834 0.139938 0.138695 -0.311623 0.297201 -0.097132 -0.450089 -0.141950 0.126375 0.138521 0.197804 0.149626 -0.034869 -0.339220 0.132811 -0.258513 0.258811 -0.064818 0.227348 0.257328 0.237796 -0.144920 0.132466 0.119368 0.075572 -0.249636 -0.185427 -0.127416 0.126800 -0.129771 0.141487 0.184821 0.139940 0.113078 -0.281872 0.225638 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 36.26 65.57 77.51 105.58 112.58 120.90 126.23 132.31 144.68 171.14 193.42 221.29 242.35 264.40 276.08 319.56 334.97 353.84 375.42 420.05 423.00 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33.8826 33.9669 34.0960 34.4602 34.6601 34.7417 34.8981 35.1048 35.2831 35.3365 35.6754 35.9382 36.1545 36.4951 36.6615 36.7264 36.8025 37.0233 37.1746 37.2360 37.4008 37.4835 37.6151 37.7599 38.0386 38.1360 38.2729 38.4193 38.8382 38.9505 39.2760 39.4003 39.4820 39.7120 39.9478 40.0777 40.2731 40.5253 40.8871 40.9513 41.0417 41.2810 41.4936 41.7022 41.9764 42.2111 42.2829 42.5786 42.6576 42.7664 43.0820 43.1843 43.5587 43.9524 44.0283 44.1634 44.4596 44.6494 44.8569 44.9704 45.2547 45.6744 45.8647 45.9748 46.2250 46.4887 46.7075 46.9680 47.2272 47.3800 47.4993 47.6856 48.2576 48.3050 48.4818 48.7550 48.9672 49.5126 49.8795 50.2878 50.5193 50.6207 51.0005 51.2527 51.6277 51.8853 51.9796 52.0383 52.3173 52.5213 52.7791 52.9312 53.2915 53.4578 53.6018 53.8323 54.1069 54.2063 54.6183 55.1540 55.5529 55.7497 55.8747 56.1431 56.5771 56.6028 56.9959 57.1283 57.3521 57.6908 58.0184 58.1168 58.6309 59.2560 59.3077 59.6744 60.1688 60.7347 61.0407 61.4028 61.5177 61.7359 62.2621 62.4268 62.5909 63.0853 63.1557 63.3458 63.7080 64.1543 64.8182 64.9591 65.1786 65.4946 65.7061 65.9474 66.2864 66.6945 66.8522 67.1809 67.4123 67.8488 68.2299 68.5834 69.1837 69.5338 69.6848 70.3059 70.6689 70.9303 71.0395 71.2536 71.5947 71.9639 72.0486 72.2821 72.4940 72.7499 72.9806 73.2558 73.4296 73.5718 73.8825 74.0666 74.2773 74.6158 74.9123 75.1404 75.3167 75.3844 75.6933 75.7983 76.0740 76.2102 76.6342 76.8039 76.9702 76.9805 77.2858 77.5175 77.5556 77.7400 78.1188 78.4147 78.5408 78.6867 78.8287 79.1470 79.1699 79.3814 79.6585 79.8460 79.8566 80.0344 80.2065 80.4252 80.4934 80.6576 80.7698 80.8986 81.1091 81.3613 81.5470 81.6811 81.9118 82.0815 82.4095 82.6057 82.6753 83.0091 83.1106 83.2513 83.3440 83.5312 83.7194 83.8447 84.0420 84.0664 84.2343 84.3906 84.4388 84.6837 84.7349 84.8816 85.0630 85.3947 85.5276 85.6640 85.7757 85.9682 86.0507 86.3450 86.5381 86.7940 86.8249 86.9743 87.3252 87.4045 87.4795 87.7408 88.0577 88.1500 88.4064 88.4867 88.7135 88.9397 89.2740 89.3278 89.7440 89.8516 90.0029 90.1316 90.2816 90.4157 90.5616 90.7824 90.8030 90.9051 90.9731 91.1461 91.3714 91.4453 91.8620 92.0695 92.1101 92.1978 92.6371 92.7160 92.8633 93.1499 93.3798 93.4873 93.6038 93.8008 93.9538 94.0094 94.2553 94.4020 94.5235 94.6532 94.8186 95.0197 95.1900 95.4000 95.5644 95.7773 95.9743 96.0259 96.3620 96.4773 96.5221 96.8806 97.0243 97.1354 97.3810 97.4562 97.6958 97.9649 98.2301 98.5280 98.5502 98.8290 99.0058 99.1994 99.3307 99.4234 99.8083 100.0172 100.1262 100.5524 100.8118 101.0988 101.2210 101.3997 101.6242 101.8925 101.9071 102.3227 102.4595 102.5512 102.7936 102.9407 103.1692 103.5553 103.6438 103.8085 104.0896 104.1641 104.3737 104.5833 104.9882 105.4008 105.5934 105.6620 105.8917 105.9222 106.1898 106.6017 106.7973 106.9227 107.0726 107.2035 107.3034 107.5130 107.7161 108.0631 108.2693 108.5164 108.6828 109.1330 109.3346 109.4200 109.6344 109.8303 110.0841 110.1954 110.3636 110.6920 110.8430 111.2585 111.3015 111.6298 111.9174 111.9327 112.0971 112.3037 112.4008 112.6793 113.0029 113.2515 113.4186 113.5745 113.6177 114.0248 114.3238 114.4301 114.5210 114.9551 115.3480 115.5686 115.7157 115.7864 115.9833 116.1992 116.3626 116.4487 116.6305 116.8845 117.0153 117.3558 117.4527 117.7129 117.9041 118.1810 118.3822 118.5295 118.8052 119.0318 119.2856 119.7040 119.8683 120.2750 120.5921 120.6413 121.1316 121.4469 121.7066 121.9047 122.2139 122.5236 122.9148 123.3267 123.6804 124.0096 124.3082 124.3878 124.9028 125.2130 125.7576 126.0021 126.2375 126.2579 126.6926 127.0123 127.2638 127.6663 127.9801 128.3326 128.6486 128.7399 128.8533 129.0878 129.2433 129.6333 129.7961 130.2462 130.6334 131.2189 131.3480 131.6244 131.6577 132.0245 132.2748 132.3443 132.8047 132.9620 133.2768 133.7169 133.7735 134.2664 134.4127 134.7236 134.8383 135.2604 135.3261 135.8620 136.1994 136.3426 136.8326 136.9266 137.1124 137.5725 137.9718 138.1539 138.3982 138.9499 139.4944 139.9192 140.1832 140.2511 140.5226 141.0397 141.3892 141.5492 141.8959 142.1524 142.3216 142.4856 143.2040 143.4931 143.6723 144.3166 144.8081 144.9019 145.1454 145.5008 145.8142 145.9056 145.9471 146.0506 146.4781 147.2461 147.4941 147.9013 148.0988 148.4293 149.1819 149.2323 149.6513 150.0799 150.3734 150.5136 150.7054 151.0416 151.6570 151.8606 151.9474 152.4255 153.1605 153.4402 153.8248 153.9999 154.0435 154.4675 154.6021 154.8822 155.2245 155.3415 155.6746 156.1496 156.6076 157.1655 157.2667 158.1178 158.6661 158.7963 159.9187 160.3153 161.0688 161.5074 162.6475 162.9134 163.2957 163.4853 164.0237 164.8194 164.9701 167.7880 168.3548 168.7010 169.0280 169.2858 170.6359 171.7407 172.1815 172.4413 173.2279 173.3251 173.9364 175.3107 175.6194 175.8607 176.1203 176.6754 177.2975 177.8701 178.6532 178.7928 178.8459 179.5268 180.4026 180.4792 181.0323 181.7025 182.3106 182.5003 184.3634 184.8848 186.0438 186.2234 186.2683 186.5398 187.4746 187.8361 188.7651 189.5675 193.1215 193.1350 193.3552 193.5600 195.8963 197.5306 197.8880 202.3576 204.3630 204.8874 205.0563 618.5294 627.1285 628.0283 631.9742 632.2870 632.7384 634.1459 635.6114 637.4311 639.0073 639.3669 640.7851 654.3034 895.3190 898.3699 900.1918 1192.8556 1195.1763 1196.8861 1198.6461 1199.7064 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H -0.150917 0.204905 -0.096947 0.284772 0.135935 0.138758 -0.300038 0.292622 -0.104168 -0.443789 -0.139026 0.128281 0.137893 0.194443 0.143476 -0.018871 -0.329956 0.130107 -0.254465 0.249304 -0.048737 0.224314 0.256482 0.235537 -0.153985 0.133714 0.118298 0.075236 -0.246816 -0.184478 -0.126054 0.124809 -0.125065 0.140691 0.183277 0.139174 0.112369 -0.277878 0.216793 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 N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H 0.348285 -0.002583 -0.038017 -0.435426 0.034067 0.034256 0.132788 -0.372069 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