Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/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 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName GSH-H_tc_286_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1869.1098386605 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 4.249e-05 Time for diagonalization 0.228 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.378 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 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName GSH-H_tc_286_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 162 Dim 883 ENuc 1868.9555435976 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 4.249e-05 Time for diagonalization 0.242 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.153 sec Total time needed 0.400 sec 7 1 6 1 6 8 6 6 8 7 1 6 1 1 1 8 1 1 16 1 6 8 6 1 1 6 1 1 6 1 7 1 1 6 8 8 1 1 290.1885 AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 defgrid3 TightOpt maxcore 4096 geom MaxIter 300 # MaxStep 0.1 Calc_Hess true chelpg grid 0.1 rmax 3.0 -1406.311335329725 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 0.332582 -0.004628 -0.062742 0.044979 -0.457235 0.120777 -0.381887 -0.112283 0.104586 0.363732 0.046891 -0.250888 -0.012219 -0.000558 0.015840 0.373610 -0.079413 0.030334 0.497136 -0.143769 -0.358382 0.158103 0.000444 0.034113 0.037034 0.002355 0.036390 0.041674 -0.064623 0.033061 0.602533 0.042788 -0.055311 -0.441752 0.131444 0.396492 -0.065526 0.044318 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 7.1662 0.8086 6.1455 0.8492 5.6954 8.3095 5.7725 5.9922 8.3297 7.1459 0.8653 6.1733 0.8192 0.9045 0.8640 8.2585 0.7565 0.8696 16.1562 0.8578 5.6492 8.3878 6.2736 0.8936 0.8574 6.1923 0.8713 0.8727 5.9892 0.8817 7.0530 0.7845 0.7729 5.7211 8.2939 8.2492 0.7463 0.7707 7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000 -0.1662 0.1914 -0.1455 0.1508 0.3046 -0.3095 0.2275 0.0078 -0.3297 -0.1459 0.1347 -0.1733 0.1808 0.0955 0.1360 -0.2585 0.2435 0.1304 -0.1562 0.1422 0.3508 -0.3878 -0.2736 0.1064 0.1426 -0.1923 0.1287 0.1273 0.0108 0.1183 -0.0530 0.2155 0.2271 0.2789 -0.2939 -0.2492 0.2537 0.2293 3.1153 1.0171 3.8629 1.0000 4.2706 2.1798 4.3507 3.7462 2.1929 3.2468 0.9925 4.0048 1.0128 1.0187 1.0003 2.2230 1.0138 0.9990 2.1828 1.0262 4.0955 2.1054 3.8671 1.0224 1.0108 3.8102 1.0059 1.0194 3.7561 1.0944 3.5987 0.9915 1.0921 4.4126 2.2033 2.2483 1.0056 0.9885 3.1153 1.0171 3.8629 1.0000 4.2706 2.1798 4.3507 3.7462 2.1929 3.2468 0.9925 4.0048 1.0128 1.0187 1.0003 2.2230 1.0138 0.9990 2.1828 1.0262 4.0955 2.1054 3.8671 1.0224 1.0108 3.8102 1.0059 1.0194 3.7561 1.0944 3.5987 0.9915 1.0921 4.4126 2.2033 2.2483 1.0056 0.9885 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 -0.0000 -0.0000 -0.0000 -0.0000 0.9502 0.9621 1.2357 0.9673 0.9081 0.9848 2.0846 1.2566 0.9141 2.0998 0.9084 0.9733 0.9264 0.9658 1.3167 0.9868 0.9615 1.0717 0.9493 0.9879 0.1028 1.7593 0.8847 0.2513 1.0042 1.0454 0.9005 0.9941 0.9831 0.9262 0.9489 0.9079 0.9711 0.9427 0.8007 0.9280 2.0868 1.2879 0.9443 0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 18 29 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H -0.166183 0.191360 -0.145451 0.150809 0.304600 -0.309530 0.227530 0.007818 -0.329660 -0.145939 0.134699 -0.173290 0.180760 0.095471 0.135983 -0.258507 0.243534 0.130443 -0.156185 0.142170 0.350827 -0.387819 -0.273647 0.106438 0.142578 -0.192333 0.128747 0.127283 0.010830 0.118256 -0.052954 0.215487 0.227088 0.278878 -0.293875 -0.249201 0.253703 0.229280 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 17.77 26.49 32.25 39.22 47.74 59.67 86.05 90.17 118.32 123.59 146.16 174.23 177.03 193.75 246.95 275.74 283.93 290.91 302.78 343.85 351.77 375.45 404.59 410.46 414.25 441.55 485.43 505.14 512.61 528.41 574.65 576.15 596.47 610.11 635.17 644.65 662.46 672.91 710.85 738.38 752.74 767.11 804.50 818.99 851.97 878.27 928.11 942.82 978.12 984.59 1001.80 1020.71 1052.49 1068.22 1108.96 1150.82 1154.04 1174.31 1186.00 1187.39 1214.17 1236.09 1265.83 1280.82 1288.54 1300.17 1322.36 1331.77 1348.32 1356.86 1375.99 1382.01 1403.87 1431.17 1436.75 1447.56 1459.05 1469.83 1482.72 1493.79 1502.34 1513.75 1528.90 1602.22 1647.94 1690.16 1737.02 1794.16 1856.13 1862.77 2610.49 2755.15 3065.88 3083.49 3093.31 3099.33 3103.95 3107.91 3142.45 3147.30 3156.08 3200.02 3497.41 3554.21 3648.70 3689.37 3786.38 3802.51 0.004759 0.002125 0.000892 0.001327 0.005436 0.001916 0.005692 0.004251 0.004871 0.000743 0.002133 0.001331 0.003997 0.000769 0.000848 0.000365 0.001254 0.000068 0.007794 0.011237 0.002831 0.001172 0.014327 0.000967 0.003092 0.003991 0.001074 0.000706 0.003787 0.008537 0.001844 0.005975 0.003069 0.008002 0.002260 0.005699 0.005012 0.004244 0.001831 0.003089 0.001785 0.000219 0.003871 0.001225 0.000246 0.000609 0.000931 0.000774 0.000202 0.000359 0.002255 0.000136 0.000464 0.000731 0.000955 0.004706 0.001921 0.004593 0.002475 0.011826 0.009454 0.002424 0.000077 0.000428 0.000333 0.000065 0.001160 0.004602 0.000306 0.003184 0.001532 0.000752 0.003822 0.000865 0.001386 0.001604 0.009655 0.012114 0.001020 0.001593 0.000506 0.000958 0.002241 0.007209 0.000251 0.001527 0.005272 0.012302 0.010806 0.010078 0.029119 0.000482 0.000089 0.000695 0.000311 0.000044 0.000100 0.000113 0.000049 0.000050 0.000059 0.000147 0.001622 0.001130 0.001096 0.001008 0.002776 0.001956 0.027047 0.063381 -0.003250 -0.004484 -0.011373 0.044450 -0.018411 -0.022428 0.007044 0.006848 0.018810 -0.030432 0.016131 -0.068124 -0.023127 0.019733 0.038878 0.003937 -0.029787 0.002151 0.069282 -0.021549 0.061461 0.003101 0.060632 -0.033742 0.007500 -0.002841 -0.015733 0.022075 -0.036203 -0.006478 -0.027945 -0.024466 -0.019346 0.018917 -0.035747 0.038009 0.035701 0.024031 -0.003225 -0.013464 0.014772 -0.008956 -0.023452 -0.009828 -0.016065 0.003170 -0.032393 0.007723 -0.012049 -0.002969 0.000665 0.007688 0.083366 -0.002246 0.028971 -0.076361 0.058011 -0.045173 -0.010508 -0.050435 -0.013284 0.019920 -0.023959 0.014170 0.080527 -0.051325 0.072165 -0.018134 -0.002504 -0.025133 0.000959 0.001434 0.055582 -0.032658 0.012223 -0.052682 -0.029439 0.012783 0.006656 -0.002248 -0.025924 0.005368 -0.043646 0.029802 0.031530 -0.025656 -0.060955 0.064525 0.018472 0.037157 0.011066 0.066843 -0.037803 -0.008833 0.003803 0.036988 0.041069 0.037717 0.016660 0.079387 -0.030537 0.028440 0.022785 -0.010554 0.074645 0.003900 0.009931 0.066877 -0.021006 0.006378 -0.048734 0.042756 -0.020188 0.023701 -0.029359 -0.005117 0.024041 0.049849 0.038254 -0.017942 -0.000011 -0.005786 0.003898 0.013040 -0.040351 0.042871 -0.020127 0.023809 -0.016359 0.019757 0.011927 0.004940 0.008894 0.018394 -0.009799 -0.013226 0.016636 -0.013388 0.021795 0.015694 0.001972 0.022898 0.007905 -0.011362 0.003202 0.012181 0.009753 -0.010755 0.008140 -0.033901 0.032247 -0.008174 0.008205 0.001503 -0.017991 -0.002717 -0.011541 -0.003151 0.014665 -0.022495 0.011290 0.018805 -0.021777 0.034190 -0.030435 0.051100 0.039286 -0.019181 -0.003156 -0.035699 0.023788 0.052468 0.003358 -0.048017 -0.012585 -0.071693 0.073330 0.036170 0.002525 0.052058 -0.082083 0.044589 0.016149 -0.013218 -0.004212 0.007677 0.000191 -0.013371 0.008285 -0.013440 -0.012617 0.012884 0.002751 -0.001184 0.007494 0.002788 0.007926 -0.033113 -0.000720 -0.039153 0.053725 0.013528 0.002679 -0.003290 -0.016956 0.043571 -0.033453 0.012884 -0.036534 0.013969 -0.001279 -0.009360 0.014900 0.021038 0.029428 -0.040964 0.035752 0.016464 0.024362 0.000804 -0.006826 -0.035370 0.009399 -0.001716 0.033820 0.021384 -0.094420 -0.006355 -0.026444 0.102582 0.031092 -0.024978 -0.002771 0.022142 -0.022851 -0.037509 0.012822 -0.004690 0.001551 -0.005877 0.021668 -0.012262 -0.027405 -0.007505 -0.011614 0.042704 -0.016817 -0.071000 0.045700 -0.008944 0.007273 -0.007135 -0.012140 -0.004470 -0.035777 -0.015067 -0.052675 -0.042046 -0.027013 0.063864 -0.072566 -0.054382 -0.099303 -0.030699 0.001619 -0.097326 0.023214 -0.008174 0.132812 -0.058754 0.089602 0.000801 -0.019767 0.009532 -0.006243 0.004041 -0.005808 0.017627 -0.017902 0.008011 -0.013930 0.010518 -0.002580 0.001034 -0.003402 -0.005571 0.005554 -0.005737 -0.005988 -0.010313 -0.001846 0.001716 0.004561 0.004448 0.002855 -0.002403 -0.005075 0.004327 -0.007386 -0.001767 0.001256 -0.010352 0.005807 -0.002561 0.038958 0.006425 0.007910 0.004590 -0.025916 -0.020903 -0.006508 -0.018469 0.026698 -0.021286 -0.022899 -0.005562 0.016285 -0.020404 0.045768 -0.001011 -0.032690 -0.029773 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 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73.1495 73.7345 73.8228 74.2214 74.5270 74.7128 74.8288 75.0871 75.2828 75.4277 75.6097 75.9393 76.0533 76.4480 76.6815 76.9806 77.5246 77.7057 77.7502 77.7695 78.1421 78.2421 78.4393 78.7530 79.0937 79.1855 79.4133 79.6041 79.7553 80.0475 80.3322 80.4437 80.7143 80.8219 81.0088 81.2889 81.5276 81.6188 81.8035 81.8716 82.2478 82.5142 82.7231 82.8592 82.9802 83.2062 83.2834 83.5087 83.6582 83.8703 84.1544 84.2195 84.3874 84.4933 84.6496 84.8452 84.8932 85.3689 85.4782 85.7016 85.8107 85.8891 86.0613 86.1509 86.4721 86.6219 86.7275 86.7935 87.4167 87.4582 87.5421 87.8314 87.9787 88.1017 88.5405 88.7879 88.8953 89.0118 89.2229 89.3508 89.6003 89.6326 89.7316 90.0249 90.3530 90.4516 90.6927 90.9367 91.0926 91.3251 91.5511 91.6899 91.7725 91.9369 91.9578 92.2601 92.3598 92.6515 92.8800 93.0904 93.1448 93.2569 93.4799 93.6971 93.8076 94.3113 94.4717 94.6472 94.9289 94.9560 95.1565 95.2830 95.5038 95.8071 95.8639 96.1279 96.2176 96.5006 96.8313 96.8951 97.2389 97.3038 97.3869 97.5024 97.6611 97.7524 98.0516 98.4403 98.5061 98.6784 98.9692 99.3333 99.5301 99.7586 100.0862 100.3758 100.4667 100.5907 100.7732 101.2854 101.3227 101.5751 101.7623 102.2244 102.3739 102.5287 102.7827 102.8899 103.2216 103.5129 103.6082 103.9242 104.1810 104.4908 104.6189 104.8264 105.0630 105.2928 105.3743 105.7235 106.0632 106.3702 106.4624 106.6947 106.8846 107.0682 107.2946 107.4163 107.5034 107.8502 107.9702 108.1957 108.6391 108.7164 108.9556 109.3483 109.5208 109.6183 110.0067 110.1251 110.2236 110.4232 110.7154 110.9042 111.1347 111.3479 111.5780 111.7098 111.8581 112.0649 112.0821 112.4420 112.5383 112.8592 113.1319 113.1970 113.4891 113.6701 114.1382 114.4265 114.5494 114.7857 114.8401 114.9314 115.2945 115.5939 115.9549 116.2795 116.6317 116.8232 116.9513 117.1081 117.4500 117.5580 117.6984 118.1257 118.5210 118.8277 119.2028 119.4752 119.7908 120.2364 120.3336 120.5991 120.9877 121.1849 121.2724 121.6020 121.9910 122.4497 122.8874 123.2244 123.3771 124.1175 124.3736 124.8038 125.0519 125.1232 125.5544 125.8079 125.9221 126.6311 127.1701 127.2369 127.5455 127.7526 128.3697 128.4356 128.7573 128.9603 129.1141 129.5952 129.6022 129.9325 130.2219 130.6334 130.7330 130.9587 131.5548 131.8193 132.0741 132.1767 132.2925 132.7940 133.0059 133.1993 133.7044 133.8229 134.2605 134.5390 134.6725 135.1222 135.1858 135.9732 136.2569 137.1998 137.3317 137.9529 138.2670 138.4691 138.8205 138.9548 139.1367 139.5768 139.8376 140.3862 140.6942 140.8907 141.2151 141.4313 141.7716 141.9541 142.2567 142.6405 142.8938 143.6024 143.8264 144.0060 144.8431 144.9782 145.4979 145.7674 146.4039 146.4352 146.7113 147.0461 147.2604 147.5492 147.9627 148.2137 148.4788 148.6563 149.0764 149.2467 149.3185 149.6853 150.0258 150.5730 150.6830 151.2004 151.4290 151.7799 152.1737 152.5343 152.9315 153.0685 153.1409 153.4310 153.7632 154.0987 154.4800 154.5463 155.0776 155.2271 155.6711 155.8394 156.2738 156.7860 157.7933 158.3490 158.5702 159.0763 159.8734 161.0443 161.3118 162.3567 162.9875 163.1739 163.5170 164.1973 164.5551 165.1863 165.5888 167.2710 167.8004 168.6523 169.3035 169.8580 171.5325 171.8259 172.4666 173.2739 173.3609 173.5231 174.4376 174.9161 175.2584 175.7510 175.8613 176.2417 176.7660 177.2145 177.4403 177.6912 178.0571 178.2285 178.6398 179.4446 179.7209 181.3799 181.4463 181.8727 182.2273 182.7429 183.5527 185.3071 185.6850 185.8799 186.2066 186.2846 186.6038 186.7739 187.4876 187.5656 188.0885 188.7724 189.5989 189.7322 189.9142 191.2492 192.8756 193.8172 194.1088 196.1411 197.0488 197.5532 197.9633 201.9151 202.2402 202.5301 203.3451 204.5025 204.8096 246.5326 254.1141 256.3869 555.5760 626.6724 628.4141 631.1944 634.0099 634.7564 635.0752 637.1345 637.9502 638.4387 639.5405 895.7585 899.9920 901.7270 1192.8999 1194.8656 1195.9116 1197.2981 1198.2764 1200.5213 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 N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H -0.166174 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C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H 7.1662 0.8087 6.1455 0.8491 5.6953 8.3095 5.7726 5.9921 8.3296 7.1459 0.8653 6.1733 0.8192 0.9045 0.8641 8.2585 0.7565 0.8696 16.1562 0.8579 5.6491 8.3878 6.2737 0.8936 0.8574 6.1923 0.8713 0.8727 5.9892 0.8817 7.0530 0.7845 0.7729 5.7211 8.2939 8.2492 0.7463 0.7707 7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000 -0.1662 0.1913 -0.1455 0.1509 0.3047 -0.3095 0.2274 0.0079 -0.3296 -0.1459 0.1347 -0.1733 0.1808 0.0955 0.1359 -0.2585 0.2435 0.1304 -0.1562 0.1421 0.3509 -0.3878 -0.2737 0.1064 0.1426 -0.1923 0.1287 0.1273 0.0108 0.1183 -0.0530 0.2155 0.2271 0.2789 -0.2939 -0.2492 0.2537 0.2293 3.1151 1.0171 3.8628 1.0001 4.2707 2.1797 4.3506 3.7461 2.1929 3.2469 0.9926 4.0051 1.0128 1.0186 1.0003 2.2231 1.0138 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6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 18 29 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36 -0.081338166 -1406.311335604401 -1.40444 1.88586 0.48142 -7.78025 5.65295 -2.12730 -1.39820 2.06062 0.66242 2.27947 5.79394 298.15 1.00 308.33 -1406.31133560 0.31061809 0.01832595 0.00141627 0.00141627 -1405.97955902 0.02115849 0.31061809 0.33177658 -1405.97955902 0.00094421 -1405.97861481