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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 1 2 3 2 3 3 2 2 2 4 1 2 3 2 3 3 2 2 2 4 2 2 1 2 3 2 3 3 2 2 2 4 4 2 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/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 982 RIJ-COSX (HFX calculated with COS-X)) on IntName AAA-H_ct_040_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1256.1247245108 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 5.437e-05 Time for diagonalization 0.088 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.160 sec Total time needed 0.272 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 982 RIJ-COSX (HFX calculated with COS-X)) on IntName AAA-H_ct_040_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1261.0390196371 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 5.234e-05 Time for diagonalization 0.087 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.081 sec Total time needed 0.180 sec 7 1 6 1 6 6 1 1 1 8 7 1 6 1 6 6 1 1 1 8 1 1 7 1 6 1 6 6 1 1 1 8 8 1 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/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 3.0 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 214.11399999999998 AuxInfo=1/0/N:5,15,27,3,13,25,6,16,28,1,11,23,10,20,33,32/CRV:7.3,8.3,9.3,10.4,13.1,14.1,16.1/rA:34N4HCHCC3HHHO1NHCHCC3HHHO1HHNHCHCC3HHHO1OH/rB:s1;s1;s3;s3;s3;s5;s5;s5;s6;s6;s11;s11;s13;s13;s13;s15;s15;s15;s16;s1;s1;s16;s23;s23;s25;s25;s25;s27;s27;s27;s28;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -819.407314723998 -819.411444493108 -819.411534001709 -819.411594791905 -819.411616565624 -819.411633847701 -819.411637942995 -819.411640636389 -819.411641127186 -819.411641350381 -819.411641538991 -819.411641988268 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 0.572571 0.047371 -0.071070 0.053338 0.028547 -0.363557 0.018875 0.045202 0.026477 0.111714 0.305467 0.003203 -0.127375 0.047903 0.022239 -0.343696 0.029851 0.008374 0.035776 0.095354 -0.017936 -0.012350 0.342298 0.000658 -0.106337 0.054503 0.033769 -0.372337 0.022517 0.028968 0.026730 0.113712 0.390352 -0.051108 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 7.0841 0.7785 6.0280 0.8395 6.2705 5.7932 0.8930 0.8560 0.8893 8.3026 7.1966 0.8012 6.0196 0.8576 6.2783 5.7658 0.8676 0.9265 0.8725 8.4181 0.7632 0.7829 7.1636 0.8085 5.9327 0.8649 6.2841 5.6457 0.8768 0.8735 0.8924 8.3913 8.2349 0.7470 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 -0.0841 0.2215 -0.0280 0.1605 -0.2705 0.2068 0.1070 0.1440 0.1107 -0.3026 -0.1966 0.1988 -0.0196 0.1424 -0.2783 0.2342 0.1324 0.0735 0.1275 -0.4181 0.2368 0.2171 -0.1636 0.1915 0.0673 0.1351 -0.2841 0.3543 0.1232 0.1265 0.1076 -0.3913 -0.2349 0.2530 3.5455 0.9775 3.7986 1.0135 3.9142 4.3029 1.0026 1.0053 1.0027 2.2188 3.0397 1.0088 3.8670 0.9875 3.9671 4.1847 0.9996 1.0119 1.0079 2.0589 1.0497 1.0633 3.2367 1.0075 3.8245 1.0023 3.9025 4.2042 1.0085 1.0080 1.0045 2.0744 2.2802 1.0071 3.5455 0.9775 3.7986 1.0135 3.9142 4.3029 1.0026 1.0053 1.0027 2.2188 3.0397 1.0088 3.8670 0.9875 3.9671 4.1847 0.9996 1.0119 1.0079 2.0589 1.0497 1.0633 3.2367 1.0075 3.8245 1.0023 3.9025 4.2042 1.0085 1.0080 1.0045 2.0744 2.2802 1.0071 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 0.9367 0.8523 0.8771 0.8759 0.9884 0.9819 0.9078 0.9694 0.9731 0.9823 2.1287 1.1897 0.9367 0.8996 0.9893 0.9832 0.9320 0.9950 0.9707 0.9769 1.7827 1.3263 0.1380 0.1338 0.9590 0.9204 0.9754 0.9526 0.9357 0.9746 0.9772 0.9807 1.8563 1.3197 0.9379 0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 10 11 10 12 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 19 21 20 31 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H -0.084130 0.221539 -0.028045 0.160499 -0.270510 0.206789 0.107029 0.143982 0.110658 -0.302639 -0.196599 0.198830 -0.019585 0.142396 -0.278346 0.234201 0.132432 0.073496 0.127538 -0.418098 0.236797 0.217058 -0.163579 0.191464 0.067319 0.135093 -0.284093 0.354276 0.123248 0.126510 0.107618 -0.391265 -0.234908 0.253023 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 76.27 86.07 103.66 116.13 124.11 170.72 176.84 217.26 224.68 252.53 258.95 283.20 303.30 329.95 345.31 372.31 385.50 387.15 392.54 421.96 438.43 472.33 520.91 532.40 579.65 598.84 626.59 645.09 671.18 694.70 726.39 752.03 783.32 793.71 826.22 844.75 903.78 927.55 952.32 1001.08 1015.19 1038.16 1066.64 1082.12 1132.57 1137.82 1148.60 1159.88 1181.89 1193.24 1228.08 1237.10 1288.07 1328.81 1353.96 1377.25 1381.31 1394.04 1423.71 1431.26 1433.97 1451.45 1454.40 1454.78 1503.15 1507.41 1509.57 1518.15 1518.64 1526.13 1527.98 1589.54 1614.96 1657.48 1681.24 1709.81 1726.30 1746.01 2956.59 2982.67 2992.85 2996.87 3007.96 3008.53 3018.72 3045.40 3057.97 3065.99 3072.39 3074.39 3083.29 3090.19 3402.48 3474.27 3526.15 3607.19 0.000519 0.001520 0.000690 0.000512 0.004177 0.000144 0.001254 0.002897 0.000273 0.001391 0.002561 0.003129 0.005845 0.002131 0.000802 0.000445 0.000445 0.001376 0.003178 0.002227 0.000207 0.003800 0.001137 0.001042 0.004627 0.000406 0.010130 0.000961 0.001019 0.001552 0.002318 0.000864 0.003068 0.006636 0.002537 0.000886 0.000286 0.000512 0.000294 0.000140 0.000478 0.000409 0.000200 0.000333 0.001314 0.000161 0.000369 0.003110 0.005755 0.002625 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40.5382 40.7407 40.7759 41.1527 41.3446 41.6447 41.6886 42.0110 42.2170 42.5843 42.6723 42.7845 43.0474 43.3218 43.6105 43.8278 44.2519 44.3508 44.6816 45.4896 45.9159 46.2081 46.5072 46.6486 47.0399 47.6652 47.9123 48.4010 48.8031 49.0321 49.1050 49.3258 49.8644 50.3087 50.7439 51.2093 51.3465 51.7586 52.0985 52.6576 52.7457 52.9614 53.3517 53.7485 53.9214 54.4110 54.7363 54.8370 55.1087 55.5865 55.8223 56.1960 56.3611 56.8759 56.9907 57.6585 58.3507 58.5925 58.9783 59.1246 59.6606 59.8808 60.2184 60.8091 61.2867 61.5372 61.8900 62.8480 63.0460 63.1523 63.3952 63.9999 64.0338 64.4591 64.9287 66.1007 66.3930 67.0007 67.4139 67.4880 67.5703 67.8642 68.0667 68.3372 68.6684 69.1525 69.8497 70.1571 70.3392 70.5407 70.9877 71.3924 71.4525 71.9218 72.1413 72.6570 72.7824 73.3568 73.5053 73.8071 74.0697 74.1165 74.4702 75.0124 75.1171 75.3073 75.7286 75.8136 75.9568 76.3421 76.4426 76.5844 76.7422 77.2071 77.3191 77.4958 77.8660 78.1640 78.3697 78.5733 78.8325 79.1604 79.2560 79.4669 79.7261 80.0086 80.2217 80.3347 80.4968 80.6959 81.0897 81.2493 81.5764 81.8935 81.9445 82.0973 82.3509 82.6071 82.8834 83.0022 83.0401 83.2386 83.3862 83.8082 83.9208 83.9858 84.3641 84.4524 84.7448 84.9574 85.2327 85.4942 85.6538 85.7474 86.2328 86.4090 86.5430 86.7431 87.0623 87.1590 87.2508 87.4691 87.8340 87.9802 88.0776 88.3647 88.4931 88.5975 88.7183 89.0936 89.5102 89.6860 89.9712 90.0899 90.4070 90.6906 91.1015 91.2362 91.5397 91.6835 91.7336 91.7755 91.8758 92.2386 92.6441 92.9132 93.0572 93.2604 93.3547 93.7435 93.9040 94.0861 94.2668 94.6965 94.8065 94.8346 94.9481 95.1850 95.4686 95.7058 95.8607 96.0286 96.3393 96.6401 96.7958 97.2660 97.3469 97.7658 97.9493 98.1522 98.2998 98.4250 98.6113 98.8105 99.1632 99.2692 99.6968 99.8412 100.1855 100.4431 100.7491 101.1384 101.2712 101.6728 102.1348 102.2693 102.2895 102.5264 103.2135 103.5708 103.8010 104.1707 104.3538 104.8578 104.9053 105.0093 105.3366 105.5530 106.0412 106.1338 106.2542 106.3827 106.6208 106.7013 107.2036 107.2608 107.3144 107.4213 107.8412 108.1208 108.2427 108.4527 108.6530 108.8409 109.0287 109.4508 109.7568 109.8418 110.0686 110.4943 110.5976 110.9418 111.0920 111.1731 111.1839 111.4859 111.8221 111.9551 112.1111 112.3863 112.6763 113.1325 113.3043 113.4686 113.8487 113.8818 114.0786 114.3508 114.6082 114.9432 115.2493 115.3749 115.5559 115.8445 116.0456 116.4338 117.0566 117.3695 117.7869 117.9028 118.2998 118.5172 118.6404 118.7577 119.2325 119.6688 119.9140 120.1039 120.3119 120.8268 121.1405 121.3087 122.0760 122.4921 122.8476 123.1931 123.9441 124.1516 124.2233 124.3680 124.5556 124.7752 124.7944 126.1380 126.1691 126.4536 126.6244 127.1294 127.5343 127.7519 127.8502 128.1661 128.5808 128.7334 129.1016 129.5058 129.5748 130.0841 130.4234 131.1164 131.3550 131.5994 132.3133 132.7340 132.8685 133.0924 133.4291 133.6726 134.0959 134.3331 134.4456 135.1285 135.7349 135.8931 136.1996 136.8220 137.3648 137.5978 138.1544 138.7894 139.1943 139.4004 139.4679 139.8129 140.0144 140.5562 140.8802 140.9160 141.2191 141.2654 141.8689 142.4548 142.4615 142.7381 142.9128 143.6532 144.3082 144.6604 144.8606 145.0050 145.1297 145.2169 145.4563 145.7226 145.7363 146.2058 146.6488 146.9134 147.1955 147.3161 147.7284 148.0736 148.3287 149.0413 149.0891 149.5138 149.8087 150.1791 150.3094 150.6984 151.1502 151.5562 151.8058 151.9766 152.7020 152.9401 153.1922 153.4856 153.8714 153.9312 154.2012 154.4174 154.7668 154.8653 155.2954 155.9393 156.0925 157.0559 157.4419 157.6959 157.9503 158.2864 158.9152 159.7102 160.7612 161.8003 163.1336 163.2886 164.4330 165.6560 166.4987 168.2304 168.5305 169.0107 169.3308 170.6054 171.3109 172.9790 173.3517 174.0496 174.7638 174.9182 175.2489 175.6050 176.1937 176.7635 178.1702 178.4422 178.5792 179.6036 180.1401 181.3336 182.3071 183.6216 184.4540 185.0589 185.9930 186.0105 186.4491 187.0752 187.7190 191.3050 193.2754 194.3421 194.7487 195.5759 195.9869 199.5482 202.6946 203.6492 625.3673 627.9372 629.3514 635.5450 637.0270 638.9993 643.2094 644.7350 645.4556 896.4898 900.0148 900.9861 1195.0078 1195.3122 1196.6747 1199.7656 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H -0.058140 0.221651 -0.030886 0.158256 -0.270875 0.202777 0.109582 0.146545 0.108492 -0.293150 -0.203090 0.196447 -0.019662 0.144358 -0.274001 0.214186 0.133261 0.066813 0.129600 -0.404428 0.236761 0.213071 -0.164812 0.185475 0.070540 0.130123 -0.284098 0.348283 0.123576 0.126784 0.105672 -0.384189 -0.228750 0.243830 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 0.602004 0.046835 -0.067600 0.050475 0.039795 -0.379157 0.016497 0.042143 0.022093 0.130458 0.317258 -0.006347 -0.128112 0.045035 0.031613 -0.375155 0.026727 0.003174 0.033183 0.099433 -0.016861 0.001274 0.352501 -0.010975 -0.107582 0.050409 0.042783 -0.391882 0.018947 0.024955 0.022970 0.121004 0.411966 -0.069861 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 N H C H C C H H H O N H C H C C H H H O H H N H C H C C H H H O O H 7.0581 0.7783 6.0309 0.8417 6.2709 5.7972 0.8904 0.8535 0.8915 8.2931 7.2031 0.8036 6.0197 0.8556 6.2740 5.7858 0.8667 0.9332 0.8704 8.4044 0.7632 0.7869 7.1648 0.8145 5.9295 0.8699 6.2841 5.6517 0.8764 0.8732 0.8943 8.3842 8.2288 0.7562 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 8.0000 1.0000 -0.0581 0.2217 -0.0309 0.1583 -0.2709 0.2028 0.1096 0.1465 0.1085 -0.2931 -0.2031 0.1964 -0.0197 0.1444 -0.2740 0.2142 0.1333 0.0668 0.1296 -0.4044 0.2368 0.2131 -0.1648 0.1855 0.0705 0.1301 -0.2841 0.3483 0.1236 0.1268 0.1057 -0.3842 -0.2288 0.2438 3.5681 0.9779 3.8164 1.0140 3.9166 4.3205 1.0018 1.0082 1.0041 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14 17 14 18 15 19 15 22 19 21 20 31 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 -0.064810155 -819.411641999428 4.86506 -5.13984 -0.27478 -4.35811 4.62568 0.26756 7.62546 -6.84884 0.77662 0.86616 2.20161 298.15 1.00 232.26 -819.41164200 0.29438205 0.01470239 0.00141627 0.00141627 -819.09972501 0.01753493 0.29438205 0.31191699 -819.09972501 0.00094421 -819.09878080