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_036_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1225.2256077253 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 6.218e-05 Time for diagonalization 0.085 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.421 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_036_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1232.4099773885 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 5.633e-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 0.306 sec Total time needed 0.395 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -819.403983037872 -819.407866977725 -819.407916603529 -819.407944233402 -819.407951241685 -819.407951418798 -819.407950044368 -819.407948424271 -819.407945906753 -819.407944565060 -819.407944201952 -819.407942822982 -819.407943349102 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 0.546890 -0.089566 -0.070291 0.048230 0.029286 -0.363835 0.025743 0.042962 0.022737 0.114169 0.310013 0.009622 -0.127804 0.035731 0.022505 -0.297863 0.035628 0.021902 0.033811 0.172939 0.043069 0.028652 0.362991 0.000039 -0.100086 0.050189 0.026175 -0.414081 0.018538 0.031009 0.023385 0.102511 0.362937 -0.058136 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 7.1028 0.7788 6.0100 0.8493 6.2795 5.7851 0.8868 0.8536 0.8986 8.3147 7.1704 0.8036 6.0390 0.8850 6.3346 5.6576 0.8616 0.9002 0.8646 8.4139 0.7771 0.7935 7.1439 0.8013 5.9315 0.8749 6.2830 5.7148 0.8914 0.8724 0.8959 8.3204 8.2611 0.7491 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 -0.1028 0.2212 -0.0100 0.1507 -0.2795 0.2149 0.1132 0.1464 0.1014 -0.3147 -0.1704 0.1964 -0.0390 0.1150 -0.3346 0.3424 0.1384 0.0998 0.1354 -0.4139 0.2229 0.2065 -0.1439 0.1987 0.0685 0.1251 -0.2830 0.2852 0.1086 0.1276 0.1041 -0.3204 -0.2611 0.2509 3.4893 1.1146 3.8231 1.0039 3.9223 4.3084 1.0048 1.0123 1.0031 2.2145 3.0547 1.0156 3.8703 0.9941 3.9442 4.0560 1.0001 0.9982 0.9984 2.1113 0.9775 0.9865 3.3160 1.0002 3.7925 1.0020 3.9232 4.3146 1.0115 1.0090 1.0032 2.1776 2.2271 1.0078 3.4893 1.1146 3.8231 1.0039 3.9223 4.3084 1.0048 1.0123 1.0031 2.2145 3.0547 1.0156 3.8703 0.9941 3.9442 4.0560 1.0001 0.9982 0.9984 2.1113 0.9775 0.9865 3.3160 1.0002 3.7925 1.0020 3.9232 4.3146 1.0115 1.0090 1.0032 2.1776 2.2271 1.0078 -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 0.7408 0.8469 0.9336 0.9523 0.3279 0.9806 0.9755 0.9339 0.9727 0.9704 0.9848 2.0951 1.1978 0.9394 0.9053 1.0246 0.9585 0.8893 0.9789 0.9805 0.9937 1.6791 1.3764 0.9555 0.9081 0.9823 0.9596 0.9197 0.9821 0.9755 0.9825 2.0685 1.2631 0.9424 0 1 0 2 0 20 0 21 1 19 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 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 -0.102813 0.221154 -0.010023 0.150722 -0.279472 0.214878 0.113175 0.146426 0.101421 -0.314736 -0.170429 0.196442 -0.039011 0.115008 -0.334612 0.342365 0.138399 0.099829 0.135350 -0.413915 0.222893 0.206465 -0.143943 0.198750 0.068462 0.125113 -0.282954 0.285207 0.108628 0.127607 0.104131 -0.320366 -0.261090 0.250939 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 68.39 81.93 89.56 99.71 116.16 154.15 165.27 183.87 234.58 259.91 273.29 294.36 301.41 319.26 362.16 370.75 389.84 404.18 422.88 432.90 457.09 499.33 518.18 546.91 586.37 606.77 638.45 654.78 686.96 703.91 730.07 748.90 780.50 786.46 823.49 829.04 906.00 934.27 956.32 1009.55 1015.43 1053.31 1065.10 1099.60 1127.77 1137.80 1155.48 1163.61 1184.87 1205.80 1225.40 1252.49 1315.85 1332.91 1345.77 1356.71 1366.46 1378.74 1383.21 1406.26 1417.61 1446.51 1449.88 1452.64 1509.87 1510.22 1514.00 1516.54 1521.70 1524.69 1529.86 1533.28 1608.64 1621.65 1676.40 1726.34 1751.08 1782.64 1958.19 2965.93 2976.61 2992.02 2995.22 3006.74 3023.64 3043.22 3050.31 3066.40 3070.91 3087.35 3088.38 3370.65 3431.12 3460.41 3536.12 3613.42 0.001384 0.002498 0.002001 0.002159 0.003471 0.002060 0.001753 0.000998 0.000313 0.009594 0.002150 0.001602 0.000597 0.010968 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79.8940 80.0723 80.3236 80.4523 80.8838 81.0015 81.0632 81.2878 81.5345 81.8205 82.1978 82.2541 82.5276 82.6408 82.7672 82.9995 83.1647 83.4971 83.7782 83.8896 84.0098 84.2079 84.3483 84.6550 84.8372 84.9893 85.1196 85.4091 85.6347 86.0130 86.2113 86.3134 86.5577 86.6722 86.8929 87.1536 87.4813 87.5377 87.6632 87.7401 87.9134 88.1169 88.2704 88.4352 88.7094 89.1208 89.2952 89.6528 90.0032 90.1321 90.4279 90.4342 90.8648 91.0914 91.2200 91.5753 91.7722 92.0086 92.1896 92.4044 92.5553 92.9364 92.9555 93.1695 93.3442 93.3710 93.6859 93.7497 94.4646 94.5638 95.0738 95.1916 95.2437 95.3480 95.7250 95.7672 96.1470 96.4862 96.7630 97.0385 97.1443 97.2879 97.5768 97.7796 97.9020 98.2332 98.3857 98.5665 98.9846 99.5303 99.6675 99.7916 99.9602 100.0863 100.6590 100.8572 100.9230 101.1606 101.6256 102.1233 102.1292 102.2928 102.8145 102.9299 103.0988 103.6694 103.9535 104.0088 104.4129 104.7151 104.9012 105.0628 105.3330 105.6094 105.9705 106.2981 106.5033 106.6194 106.7829 107.0913 107.1661 107.2842 107.6873 107.7761 108.0948 108.3483 108.5131 108.8505 108.9888 109.1808 109.2522 109.4692 109.7433 109.9022 110.0583 110.1524 110.5861 110.7403 111.0310 111.2330 111.3556 111.4567 111.5647 111.9231 111.9474 112.3142 112.4799 112.9654 113.2780 113.3808 113.8049 114.1373 114.2335 114.3804 114.9125 115.0054 115.1295 115.5807 115.7132 115.9180 116.3536 116.5849 116.8035 116.9426 117.3944 117.5535 118.1146 118.2939 118.5785 118.7959 118.9441 119.4359 120.4069 120.5485 120.9397 121.0442 121.2224 121.8538 122.3464 122.7487 123.0812 123.2606 123.7574 124.0600 124.1024 124.7221 124.8970 124.9859 125.3866 125.8576 126.2880 126.7086 126.9602 127.3501 127.4695 127.7334 128.0098 128.1966 128.4739 128.9058 129.0516 129.8247 130.1711 130.3427 130.5908 131.0010 131.4808 131.9549 132.2832 132.5337 132.9774 133.0423 133.7382 133.9745 134.2813 134.4640 134.8166 135.2123 135.7870 136.3008 136.4833 136.8902 137.6307 138.1445 138.4464 138.7366 139.0730 139.5813 139.8575 140.3496 140.4371 140.9237 141.3380 141.4823 141.7466 141.7953 142.0060 142.5644 142.8517 143.1682 143.7197 143.9478 144.4002 144.6021 144.8903 145.1058 145.3224 145.5305 145.7651 146.3421 146.7123 146.9264 147.1551 147.5563 147.6866 148.1506 148.2802 148.5007 148.6647 148.8735 149.1151 149.5601 149.8859 150.0589 150.6545 150.9523 151.2691 151.7086 152.0263 152.3269 152.7493 152.9747 153.2610 153.6439 153.9235 153.9865 154.3906 154.6345 155.1270 155.5498 155.7422 155.9615 156.6537 156.8310 157.4712 158.2629 158.9421 159.5269 159.9929 162.4450 162.5305 162.7155 163.3341 164.6508 165.2992 166.2813 166.8734 167.5286 168.2426 169.4023 171.5026 172.7449 173.1239 173.2751 173.8705 174.7746 175.9107 176.2921 176.3738 177.1441 177.4742 177.8737 178.5972 178.7468 179.2238 180.7900 181.9095 182.7787 183.4282 184.8406 186.0399 186.2870 186.5922 186.7003 187.1125 189.9060 190.1713 193.2557 193.5162 194.7616 196.7675 198.1601 202.3515 204.5054 205.2981 625.3519 627.6993 630.5739 635.1884 637.3446 638.0501 643.2488 644.8127 645.4687 897.0903 899.5822 902.7562 1194.5870 1195.3641 1195.6687 1200.6033 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 -0.077097 0.217071 -0.008155 0.151477 -0.281526 0.207366 0.116906 0.145931 0.099835 -0.305516 -0.166364 0.192298 -0.040554 0.113545 -0.342215 0.342750 0.138149 0.106332 0.128722 -0.420156 0.220650 0.205610 -0.140637 0.193605 0.073321 0.119874 -0.282730 0.277506 0.108925 0.127459 0.102246 -0.311262 -0.254867 0.241505 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 0.579414 -0.087319 -0.066309 0.044146 0.040910 -0.381003 0.023021 0.039129 0.019317 0.129407 0.326779 -0.000378 -0.126128 0.030311 0.031592 -0.322777 0.031376 0.019378 0.028260 0.172809 0.040137 0.025891 0.377320 -0.010989 -0.099525 0.046276 0.035494 -0.431694 0.015143 0.026760 0.019519 0.116581 0.384261 -0.077108 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 7.0771 0.7829 6.0082 0.8485 6.2815 5.7926 0.8831 0.8541 0.9002 8.3055 7.1664 0.8077 6.0406 0.8865 6.3422 5.6573 0.8619 0.8937 0.8713 8.4202 0.7794 0.7944 7.1406 0.8064 5.9267 0.8801 6.2827 5.7225 0.8911 0.8725 0.8978 8.3113 8.2549 0.7585 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 -0.0771 0.2171 -0.0082 0.1515 -0.2815 0.2074 0.1169 0.1459 0.0998 -0.3055 -0.1664 0.1923 -0.0406 0.1135 -0.3422 0.3427 0.1381 0.1063 0.1287 -0.4202 0.2206 0.2056 -0.1406 0.1936 0.0733 0.1199 -0.2827 0.2775 0.1089 0.1275 0.1022 -0.3113 -0.2549 0.2415 3.5155 1.1166 3.8210 1.0087 3.9190 4.3228 1.0057 1.0127 1.0048 2.2236 3.0581 1.0198 3.8697 0.9956 3.9438 4.0668 1.0014 0.9977 1.0002 2.1037 0.9793 0.9879 3.3170 1.0033 3.7914 1.0052 3.9227 4.3355 1.0126 1.0104 1.0049 2.1881 2.2306 1.0165 3.5155 1.1166 3.8210 1.0087 3.9190 4.3228 1.0057 1.0127 1.0048 2.2236 3.0581 1.0198 3.8697 0.9956 3.9438 4.0668 1.0014 0.9977 1.0002 2.1037 0.9793 0.9879 3.3170 1.0033 3.7914 1.0052 3.9227 4.3355 1.0126 1.0104 1.0049 2.1881 2.2306 1.0165 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 0.7721 0.8417 0.9350 0.9537 0.2990 0.9865 0.9717 0.9345 0.9719 0.9720 0.9862 2.1047 1.2050 0.9446 0.9086 1.0281 0.9522 0.8950 0.9801 0.9853 0.9965 1.6985 1.3739 0.9620 0.9090 0.9852 0.9588 0.9224 0.9828 0.9764 0.9841 2.0842 1.2653 0.9506 0 1 0 2 0 20 0 21 1 19 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 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 -0.062849035 -819.407943334569 -4.36619 3.96959 -0.39660 -1.69689 1.75773 0.06084 1.19066 -2.61660 -1.42594 1.48132 3.76522 298.15 1.00 232.26 -819.40794333 0.29333105 0.01457297 0.00141627 0.00141627 -819.09720677 0.01740551 0.29333105 0.31073657 -819.09720677 0.00094421 -819.09626256