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_tt_035_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1173.1899574901 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 7.192e-05 Time for diagonalization 0.086 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.161 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_tt_035_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1182.5916443209 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 6.696e-05 Time for diagonalization 0.093 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.159 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -819.416799146708 -819.421177370094 -819.421174304101 -819.421713494039 -819.421862385801 -819.421952398354 -819.422012643279 -819.422016409603 -819.422021054224 -819.422022433054 -819.422024084053 -819.422024957539 -819.422024883161 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 0.565342 0.041499 -0.053929 0.044270 0.024557 -0.337220 0.031091 0.038343 0.030606 0.131102 0.358093 -0.020325 -0.092426 0.041839 0.024741 -0.339780 0.023474 0.029442 0.023457 0.080893 -0.033030 0.043117 0.332701 -0.001842 -0.115131 0.049791 0.022114 -0.409725 0.021123 0.030989 0.024660 0.097539 0.355328 -0.062704 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 7.1006 0.7662 6.0339 0.8483 6.2675 5.7185 0.8851 0.8872 0.8706 8.3733 7.1736 0.8060 5.9637 0.8747 6.2773 5.7082 0.9076 0.8829 0.8840 8.4068 0.7640 0.7731 7.1966 0.8247 5.9148 0.8782 6.2710 5.7162 0.9085 0.8793 0.8886 8.3272 8.2686 0.7530 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 -0.1006 0.2338 -0.0339 0.1517 -0.2675 0.2815 0.1149 0.1128 0.1294 -0.3733 -0.1736 0.1940 0.0363 0.1253 -0.2773 0.2918 0.0924 0.1171 0.1160 -0.4068 0.2360 0.2269 -0.1966 0.1753 0.0852 0.1218 -0.2710 0.2838 0.0915 0.1207 0.1114 -0.3272 -0.2686 0.2470 3.5381 0.9755 3.9224 0.9931 3.9481 4.1284 0.9954 1.0109 0.9973 2.1608 3.2934 1.0581 3.8862 1.0070 3.9294 4.1918 1.0144 1.0069 1.0064 2.1163 1.0687 0.9805 3.2758 1.0198 3.7876 1.0220 3.9444 4.3148 1.0002 1.0113 1.0004 2.1635 2.2224 1.0105 3.5381 0.9755 3.9224 0.9931 3.9481 4.1284 0.9954 1.0109 0.9973 2.1608 3.2934 1.0581 3.8862 1.0070 3.9294 4.1918 1.0144 1.0069 1.0064 2.1163 1.0687 0.9805 3.2758 1.0198 3.7876 1.0220 3.9444 4.3148 1.0002 1.0113 1.0004 2.1635 2.2224 1.0105 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 0.9406 0.9084 0.7565 0.9412 1.0024 0.9999 0.9233 0.9638 0.9759 0.9853 1.7642 1.4314 0.2751 0.8865 0.9023 0.1256 1.0017 0.9525 0.9279 0.9795 0.9736 0.9849 1.8740 1.3243 0.9623 0.9105 0.9654 0.9753 0.9278 0.9743 0.9819 0.9901 2.0644 1.2571 0.9446 0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 9 20 10 11 10 12 11 19 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 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 -0.100638 0.233797 -0.033918 0.151702 -0.267499 0.281517 0.114943 0.112788 0.129440 -0.373294 -0.173630 0.193971 0.036284 0.125313 -0.277276 0.291811 0.092379 0.117102 0.115994 -0.406847 0.235959 0.226947 -0.196617 0.175308 0.085206 0.121780 -0.271016 0.283823 0.091467 0.120685 0.111442 -0.327225 -0.268649 0.246952 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 59.74 82.29 91.51 102.09 113.71 122.29 141.55 162.41 174.42 220.33 256.74 277.03 286.88 339.74 361.04 375.77 388.60 391.14 396.86 415.58 427.32 453.93 515.14 520.61 592.03 611.96 648.28 663.79 696.64 717.36 772.92 785.34 789.03 841.24 867.39 886.09 908.47 933.40 962.01 967.63 1039.53 1049.79 1088.92 1091.19 1101.30 1131.97 1146.72 1155.37 1166.22 1183.52 1225.91 1241.15 1265.39 1277.13 1294.24 1338.82 1347.30 1361.26 1374.97 1401.00 1410.38 1419.26 1452.34 1453.94 1462.70 1500.67 1509.77 1515.02 1515.92 1518.55 1519.06 1557.27 1594.61 1654.61 1660.09 1704.07 1728.06 1778.90 2323.07 2975.93 2976.41 2985.91 2989.63 3019.50 3025.97 3049.50 3054.19 3059.48 3061.07 3072.17 3076.90 3241.44 3385.64 3452.11 3513.06 3615.31 0.003468 0.002932 0.001253 0.002545 0.001090 0.001021 0.001788 0.005406 0.000661 0.000424 0.001213 0.013682 0.006340 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79.7253 79.8238 80.0972 80.3273 80.4742 80.9103 81.0226 81.2177 81.6768 81.8223 82.0639 82.0965 82.3859 82.5763 82.7181 82.8818 83.0506 83.3384 83.4916 83.8646 83.9373 84.1336 84.4452 84.7106 84.8204 85.1103 85.2641 85.4045 85.6669 85.8108 86.1701 86.2554 86.4752 86.5737 86.7283 86.8049 87.0309 87.1599 87.5538 87.8190 87.8630 88.0388 88.3255 88.4584 88.5749 88.7546 88.9637 89.2693 89.5927 90.0338 90.2196 90.3970 90.8237 91.0377 91.1196 91.4303 91.5167 91.8902 91.8973 92.0493 92.2209 92.8235 92.9909 93.1887 93.3447 93.6170 93.7729 93.9968 94.3193 94.7420 94.8288 95.0234 95.1788 95.4340 95.6871 95.8500 95.9908 96.1356 96.3633 96.6346 96.7868 96.8458 97.2099 97.4564 97.5752 97.9794 98.1124 98.2537 98.7160 99.1586 99.3600 99.6226 100.0829 100.1340 100.5912 100.6658 100.8846 101.2687 101.8140 101.8238 102.0765 102.2041 102.3843 102.4466 103.0994 103.2951 103.5390 103.7337 104.2314 104.4889 104.5928 105.0007 105.0631 105.1793 105.3260 105.8937 106.0059 106.2504 106.4762 106.7035 106.8881 107.0389 107.6448 107.8805 108.0128 108.1056 108.4189 108.6979 108.8285 108.9339 109.3904 109.7209 109.8370 110.1629 110.4027 110.4548 110.6104 110.8706 110.9774 111.0893 111.3822 111.4767 111.6731 111.7885 112.0467 112.5672 112.8215 112.8460 113.2747 113.3379 113.4614 113.6673 113.9807 114.2298 114.6192 114.9810 115.1706 115.3682 115.8294 115.9515 116.0621 116.3395 116.7591 116.8442 117.0271 117.3224 117.4999 117.7662 117.9282 118.5592 118.6850 119.0672 119.5862 119.8974 120.1106 120.6621 121.4625 121.7588 122.0535 122.4323 122.7287 122.9871 123.1662 123.5104 124.1063 124.3799 124.5237 124.7976 125.3688 125.7484 126.2597 126.5743 126.8046 127.0565 127.4907 127.6432 127.7962 128.3263 128.3600 129.2356 129.5113 129.9908 130.1134 130.2801 130.7911 130.9572 131.2940 131.5649 132.0767 132.6532 132.7144 133.2626 133.7661 134.2347 134.3050 134.4246 134.7656 135.0153 135.8542 136.4933 136.8847 137.0581 137.3411 137.9435 138.3998 138.5790 138.9517 139.1022 139.5357 139.7456 140.6804 140.9262 141.3793 141.5405 141.6761 142.0038 142.1816 142.4041 142.6382 143.0770 143.3629 143.7046 144.0071 144.2955 144.4195 144.6421 144.9887 145.1999 145.4790 145.5410 146.2151 146.3634 146.7615 147.0535 147.4580 147.8458 148.2517 148.3625 148.4732 148.6345 148.9353 149.1644 149.7466 150.3960 150.6533 150.9578 150.9956 151.3616 151.7849 151.8731 152.4782 152.8788 153.0096 153.2372 153.4117 154.1965 154.3726 154.5852 154.7635 154.9586 155.0659 155.5331 156.1224 156.1862 156.6359 157.5715 158.3126 159.3027 160.0341 160.3472 161.2452 162.3139 163.1491 163.4182 163.5566 164.0425 164.9449 166.7171 167.9393 169.0738 169.3588 169.6937 172.9612 173.1481 173.5844 174.2332 174.6848 174.8360 175.2762 175.5943 176.1559 177.0410 177.2833 178.7351 179.6555 179.8574 180.3730 182.5895 183.6564 184.0036 185.1850 185.2930 186.0339 186.3672 186.7688 187.1273 187.8512 190.6569 193.6247 194.2487 195.6735 196.4585 197.0424 198.8250 203.1435 205.3499 624.4965 629.0648 629.1351 636.3739 639.3595 640.0444 642.7876 644.0606 644.6212 893.2361 898.7379 900.7724 1194.5802 1195.2649 1196.3511 1196.8584 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 -0.060749 0.233779 -0.035259 0.151392 -0.274077 0.276502 0.121065 0.114255 0.125936 -0.379083 -0.174747 0.184169 0.046742 0.120522 -0.279890 0.286043 0.092234 0.117242 0.111914 -0.397006 0.230724 0.227618 -0.196988 0.168975 0.093654 0.119194 -0.290424 0.278454 0.095370 0.120908 0.114431 -0.317540 -0.262309 0.236948 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 0.604606 0.043308 -0.047827 0.038306 0.036037 -0.371159 0.029119 0.035288 0.025641 0.117875 0.372784 -0.023086 -0.092317 0.036873 0.034374 -0.364225 0.019784 0.026646 0.018829 0.092284 -0.011412 0.043351 0.343490 -0.013845 -0.116913 0.043371 0.033231 -0.430334 0.018641 0.027688 0.020805 0.113948 0.377128 -0.082289 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 7.0607 0.7662 6.0353 0.8486 6.2741 5.7235 0.8789 0.8857 0.8741 8.3791 7.1747 0.8158 5.9533 0.8795 6.2799 5.7140 0.9078 0.8828 0.8881 8.3970 0.7693 0.7724 7.1970 0.8310 5.9063 0.8808 6.2904 5.7215 0.9046 0.8791 0.8856 8.3175 8.2623 0.7631 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 -0.0607 0.2338 -0.0353 0.1514 -0.2741 0.2765 0.1211 0.1143 0.1259 -0.3791 -0.1747 0.1842 0.0467 0.1205 -0.2799 0.2860 0.0922 0.1172 0.1119 -0.3970 0.2307 0.2276 -0.1970 0.1690 0.0937 0.1192 -0.2904 0.2785 0.0954 0.1209 0.1144 -0.3175 -0.2623 0.2369 3.5817 0.9761 3.9168 0.9957 3.9419 4.1570 0.9953 1.0126 0.9993 2.1475 3.3003 1.0567 3.8679 1.0134 3.9356 4.2059 1.0166 1.0084 1.0067 2.1245 1.0573 0.9797 3.2696 1.0243 3.8039 1.0222 3.9354 4.3105 0.9999 1.0122 1.0008 2.1745 2.2326 1.0197 3.5817 0.9761 3.9168 0.9957 3.9419 4.1570 0.9953 1.0126 0.9993 2.1475 3.3003 1.0567 3.8679 1.0134 3.9356 4.2059 1.0166 1.0084 1.0067 2.1245 1.0573 0.9797 3.2696 1.0243 3.8039 1.0222 3.9354 4.3105 0.9999 1.0122 1.0008 2.1745 2.2326 1.0197 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 0.9411 0.8959 0.8127 0.9420 1.0125 0.9914 0.9244 0.9636 0.9768 0.9893 1.8198 1.4126 0.2076 0.9089 0.8965 0.1018 1.0091 0.9496 0.9263 0.9804 0.9753 0.9872 1.9106 1.3125 0.9700 0.9265 0.9757 0.9651 0.9138 0.9747 0.9829 0.9945 2.0711 1.2626 0.9534 0 1 0 2 0 20 0 21 2 3 2 4 2 5 4 6 4 7 4 8 5 9 5 10 9 20 10 11 10 12 11 19 12 13 12 14 12 15 14 16 14 17 14 18 15 19 15 22 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 -0.060136460 -819.422024874703 10.09321 -4.93136 5.16185 -1.34693 -0.38010 -1.72703 4.13940 -3.56885 0.57055 5.47292 13.91106 298.15 1.00 232.26 -819.42202487 0.29264419 0.01526739 0.00141627 0.00141627 -819.11128075 0.01809993 0.29264419 0.31074413 -819.11128075 0.00094421 -819.11033654