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_038_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 903 ENuc 1803.0441789298 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 6.601e-06 Time for diagonalization 0.261 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.419 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_038_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 903 ENuc 1802.9623794529 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 5.967e-06 Time for diagonalization 0.235 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.395 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1047.200529610041 -1047.206144721959 -1047.204810987401 -1047.206898265545 -1047.207543258419 -1047.207776162056 -1047.207930962019 -1047.207997348477 -1047.208069958755 -1047.208111048771 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112.8585 113.0127 113.2102 113.5595 113.8019 113.9109 114.0997 114.3549 114.4297 114.5770 114.9086 115.2318 115.3906 115.6621 115.7875 115.8583 116.1423 116.4198 116.5447 116.6788 116.8823 117.1566 117.2594 117.5086 117.6296 117.7794 118.0050 118.0987 118.3767 118.6561 119.1537 119.2158 119.4505 119.9796 120.2380 120.5458 120.7409 120.9430 121.3688 121.7817 122.0490 122.0936 122.6839 123.2569 123.6795 123.8655 123.9499 124.6754 124.8612 125.0089 125.1160 125.1723 125.6257 125.9937 126.5273 126.7605 127.1144 127.3439 127.6010 127.7096 128.1024 128.4537 128.5046 128.7652 128.9343 129.2348 129.4889 129.7469 130.0230 130.5551 130.8337 131.0112 131.5365 131.8626 132.0259 132.4267 132.5161 132.8285 133.0120 133.2369 133.3704 133.8305 134.1762 134.6871 134.8131 134.9898 135.3939 135.5264 136.2847 136.4284 136.7493 136.8702 137.0281 137.5655 137.8052 138.0414 138.4493 138.9323 139.6709 139.9203 140.4864 140.6397 140.7610 140.9197 141.2169 141.2701 141.5025 141.8473 142.1527 142.7156 143.1945 143.5473 144.2473 144.5069 144.6784 144.8525 145.3065 145.4285 145.4620 145.8493 145.9819 146.5602 147.0890 147.1258 147.4389 147.8237 147.8690 148.0852 148.6388 149.2268 149.6038 149.9530 150.0206 150.1375 150.4207 151.0575 151.1338 151.6958 152.0578 152.3095 152.4909 153.0246 153.2800 153.3595 153.5793 154.2210 154.5111 154.7049 155.0618 155.4254 155.7961 156.0317 156.3655 156.6096 156.8270 157.5540 157.7372 157.8166 158.9377 159.4638 160.2603 160.4732 160.9044 162.1407 162.6689 162.8472 163.5601 164.0058 164.5508 165.0206 166.4761 167.7148 168.5156 169.0910 170.0904 170.8744 171.4463 172.5351 172.9736 173.6342 173.9017 174.3218 174.5095 175.4026 175.7477 176.3013 176.3300 176.9117 177.1511 177.9593 178.1996 179.6212 180.0865 181.1224 181.6533 182.1377 182.3933 183.8966 184.3089 184.9846 185.1082 185.7819 186.1466 186.3466 186.9545 187.3655 187.9941 188.7447 189.5793 193.1269 193.3629 193.9489 195.3502 195.6350 197.0801 197.8873 202.9026 203.7520 204.5502 205.6375 619.9231 624.4898 628.6811 631.5660 632.4742 633.2548 634.7525 636.5029 636.9536 638.2880 638.9336 640.0853 654.1855 893.5345 899.0359 901.5809 1194.5038 1195.2348 1195.6437 1199.4574 1200.6881 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 -0.176265 0.200694 -0.121429 0.324985 0.107229 0.170091 -0.339697 0.234341 -0.115840 -0.339156 -0.127850 0.131237 0.126902 0.208738 0.235653 -0.026502 -0.347336 0.144799 -0.253668 0.244437 -0.057879 0.229463 0.231254 0.219908 -0.182228 0.133010 0.121066 0.046784 -0.244158 -0.170975 -0.124603 0.147288 -0.109575 0.115254 0.120955 0.149206 0.143915 -0.287586 0.237535 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 0.334745 -0.001853 -0.045669 -0.441456 0.033727 0.047715 0.121139 -0.377311 -0.024994 0.105165 0.363618 0.034757 0.020741 0.004031 -0.351620 -0.025502 0.140397 0.036531 0.379812 -0.076987 0.600167 0.038900 -0.032301 0.035755 0.003083 0.040191 0.033212 -0.111684 -0.013521 -0.014776 -0.013274 0.025486 0.004721 0.020234 -0.205048 0.027174 0.031361 0.364284 -0.110949 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 7.1763 0.7993 6.1214 5.6750 0.8928 0.8299 8.3397 5.7657 6.1158 8.3392 7.1278 0.8688 0.8731 0.7913 5.7643 6.0265 8.3473 0.8552 8.2537 0.7556 7.0579 0.7705 0.7687 0.7801 6.1822 0.8670 0.8789 5.9532 6.2442 6.1710 6.1246 0.8527 6.1096 0.8847 5.8790 0.8508 0.8561 8.2876 0.7625 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 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