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_085_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 903 ENuc 1738.5129655217 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 7.672e-06 Time for diagonalization 0.278 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 0.435 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_085_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 903 ENuc 1741.6754800448 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 7.096e-06 Time for diagonalization 0.282 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1047.200841308821 -1047.206431303685 -1047.206526276404 -1047.206589833025 -1047.206625573511 -1047.206672758723 -1047.206705393616 -1047.206711330724 -1047.206712405039 -1047.206712885280 -1047.206713028285 -1047.206713935971 -1047.206713507479 -1047.206713405689 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 0.303096 0.004896 -0.051763 -0.414414 0.022114 0.043053 0.091593 -0.377586 -0.029662 0.112551 0.332088 0.037127 0.025426 0.016419 -0.347956 -0.034079 0.124847 0.041019 0.365879 -0.054253 0.583064 0.041254 0.040860 -0.005748 -0.002576 0.043762 0.029812 -0.116168 -0.022434 -0.003354 -0.018973 0.028842 0.013692 0.025356 -0.187137 0.026104 0.035850 0.357798 -0.080398 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 7.2192 0.7908 6.0295 5.6853 0.9394 0.8411 8.3556 5.8380 6.1210 8.2881 7.1930 0.8442 0.8520 0.7840 5.7782 6.0281 8.3405 0.8389 8.2492 0.7472 7.0770 0.7704 0.7666 0.7655 6.1286 0.8666 0.8923 5.9697 6.2517 6.1800 6.1338 0.8381 6.1275 0.8833 5.8092 0.8782 0.8554 8.2703 0.7726 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 -0.2192 0.2092 -0.0295 0.3147 0.0606 0.1589 -0.3556 0.1620 -0.1210 -0.2881 -0.1930 0.1558 0.1480 0.2160 0.2218 -0.0281 -0.3405 0.1611 -0.2492 0.2528 -0.0770 0.2296 0.2334 0.2345 -0.1286 0.1334 0.1077 0.0303 -0.2517 -0.1800 -0.1338 0.1619 -0.1275 0.1167 0.1908 0.1218 0.1446 -0.2703 0.2274 3.0881 1.0022 3.8731 4.2108 1.0314 1.0006 2.0873 4.3723 3.7206 2.2312 3.1595 1.0116 1.0046 0.9953 4.1972 3.8998 2.1761 0.9891 2.2641 1.0049 3.5687 1.0127 0.9746 1.0507 3.7810 1.0084 1.0823 3.5493 4.0039 4.0683 3.9523 0.9978 4.0100 0.9980 4.0969 1.0042 1.0062 2.2335 1.0167 3.0881 1.0022 3.8731 4.2108 1.0314 1.0006 2.0873 4.3723 3.7206 2.2312 3.1595 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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 -0.219200 0.209231 -0.029483 0.314657 0.060621 0.158873 -0.355569 0.162049 -0.121024 -0.288137 -0.193019 0.155817 0.147994 0.215981 0.221773 -0.028061 -0.340465 0.161147 -0.249234 0.252824 -0.077040 0.229622 0.233400 0.234460 -0.128553 0.133398 0.107738 0.030341 -0.251695 -0.180027 -0.133766 0.161872 -0.127540 0.116654 0.190838 0.121831 0.144572 -0.270306 0.227430 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 48.46 61.45 89.48 91.31 103.74 113.40 121.49 132.64 138.37 155.55 191.13 204.18 225.82 239.17 274.27 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617.4261 625.4757 627.7533 631.0862 631.7784 633.9655 634.1667 635.7075 637.1847 638.1097 638.6606 640.3922 653.9785 894.8976 896.9248 899.2537 1193.8570 1194.6456 1195.6287 1196.7929 1199.5435 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 -0.209512 0.207866 -0.031919 0.303392 0.063789 0.154898 -0.335064 0.148432 -0.119064 -0.282933 -0.189654 0.152937 0.139305 0.210606 0.211886 -0.021291 -0.337150 0.156487 -0.246919 0.243359 -0.045083 0.226483 0.231472 0.229751 -0.121983 0.135025 0.098995 0.035609 -0.255340 -0.179302 -0.124401 0.158501 -0.127535 0.116166 0.187368 0.120003 0.143452 -0.266702 0.218070 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 0.322660 -0.005085 -0.048891 -0.437169 0.020651 0.039748 0.106736 -0.396193 -0.026058 0.123593 0.341665 0.031819 0.019020 0.006645 -0.374113 -0.031074 0.127372 0.036817 0.386165 -0.074231 0.615283 0.038283 0.039630 0.005130 0.004681 0.040533 0.028474 -0.116123 -0.020552 0.000648 -0.014080 0.025317 0.018084 0.023783 -0.188626 0.023000 0.033068 0.373991 -0.100602 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 7.2095 0.7921 6.0319 5.6966 0.9362 0.8451 8.3351 5.8516 6.1191 8.2829 7.1897 0.8471 0.8607 0.7894 5.7881 6.0213 8.3372 0.8435 8.2469 0.7566 7.0451 0.7735 0.7685 0.7702 6.1220 0.8650 0.9010 5.9644 6.2553 6.1793 6.1244 0.8415 6.1275 0.8838 5.8126 0.8800 0.8565 8.2667 0.7819 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 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