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_tc_045_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1251.1647511902 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 5.786e-05 Time for diagonalization 0.095 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.368 sec Total time needed 0.677 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_tc_045_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 124 Dim 748 ENuc 1257.3062363741 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 5.687e-05 Time for diagonalization 0.104 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.361 sec Total time needed 0.577 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -819.406829479237 -819.411101924132 -819.411191520435 -819.411220751292 -819.411228167846 -819.411232063101 -819.411233681409 -819.411235935767 -819.411237318889 -819.411238023387 -819.411238467504 -819.411238649584 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 0.577464 0.042937 -0.055043 0.045891 0.015213 -0.376789 0.024653 0.040026 0.032238 0.093801 0.332196 -0.010177 -0.095683 0.034965 0.028922 -0.313214 0.024107 0.020897 0.025588 0.076816 0.054337 -0.026517 0.355784 0.009192 -0.112287 0.054139 0.024863 -0.415249 0.025525 0.030004 0.015388 0.117382 0.360819 -0.058189 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 7.0932 0.7736 5.9654 0.8359 6.3079 5.8609 0.8965 0.8632 0.8786 8.3495 7.1605 0.8166 5.9160 0.8850 6.3074 5.7330 0.8529 0.9005 0.8783 8.4604 0.7637 0.7558 7.1238 0.8108 5.9910 0.8758 6.2555 5.6923 0.8940 0.8661 0.9038 8.3216 8.2619 0.7487 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 -0.0932 0.2264 0.0346 0.1641 -0.3079 0.1391 0.1035 0.1368 0.1214 -0.3495 -0.1605 0.1834 0.0840 0.1150 -0.3074 0.2670 0.1471 0.0995 0.1217 -0.4604 0.2363 0.2442 -0.1238 0.1892 0.0090 0.1242 -0.2555 0.3077 0.1060 0.1339 0.0962 -0.3216 -0.2619 0.2513 3.5759 0.9752 3.8015 0.9964 3.9324 4.3561 1.0043 0.9972 1.0035 2.1587 3.2443 1.0115 3.8402 1.0055 3.9049 4.2015 1.0248 1.0062 0.9958 2.0394 0.9862 1.0673 3.1885 1.0143 3.8671 1.0012 3.9163 4.2755 1.0079 1.0095 1.0103 2.1537 2.2286 1.0075 3.5759 0.9752 3.8015 0.9964 3.9324 4.3561 1.0043 0.9972 1.0035 2.1587 3.2443 1.0115 3.8402 1.0055 3.9049 4.2015 1.0248 1.0062 0.9958 2.0394 0.9862 1.0673 3.1885 1.0143 3.8671 1.0012 3.9163 4.2755 1.0079 1.0095 1.0103 2.1537 2.2286 1.0075 -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 0.9364 0.8579 0.9249 0.8289 0.9870 0.9643 0.9423 0.9716 0.9910 0.9740 1.9839 1.2762 0.9657 0.9380 0.9776 0.9703 0.8995 0.9630 0.9706 0.9920 1.7708 1.3567 0.1947 0.9414 0.9227 0.9741 0.9683 0.9387 0.9819 0.9757 0.9732 2.0322 1.2623 0.9418 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 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 -0.093240 0.226365 0.034578 0.164117 -0.307905 0.139070 0.103502 0.136835 0.121420 -0.349460 -0.160543 0.183374 0.084002 0.114994 -0.307361 0.267013 0.147139 0.099491 0.121723 -0.460398 0.236288 0.244151 -0.123832 0.189235 0.008999 0.124240 -0.255452 0.307704 0.105985 0.133940 0.096163 -0.321570 -0.261876 0.251311 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 68.52 85.43 93.94 108.75 125.98 150.67 174.98 197.58 247.22 265.80 269.45 304.00 311.16 334.48 367.25 377.89 384.75 401.41 403.61 417.90 419.36 448.89 518.06 528.75 570.04 602.15 646.81 674.06 704.42 727.22 743.03 776.31 806.94 810.26 821.66 842.13 858.60 928.21 973.04 996.12 1020.31 1043.81 1064.21 1076.18 1117.59 1128.80 1142.72 1172.69 1176.08 1189.43 1220.11 1245.58 1302.14 1326.13 1332.03 1356.70 1378.56 1381.78 1402.81 1422.12 1441.33 1457.41 1458.58 1473.18 1492.08 1509.35 1511.41 1517.16 1521.65 1526.84 1532.68 1562.54 1568.82 1604.86 1658.03 1689.17 1723.51 1789.56 2585.54 2971.83 2977.12 2997.67 3005.16 3034.16 3041.88 3048.78 3055.57 3057.16 3074.96 3081.71 3106.90 3352.08 3427.36 3487.94 3519.20 3612.08 0.000388 0.004755 0.000690 0.001191 0.001546 0.004621 0.006301 0.000605 0.006218 0.000989 0.000722 0.001113 0.008053 0.000225 0.000472 0.004721 0.000652 0.005718 0.000397 0.000086 0.001621 0.002651 0.002260 0.000145 0.001624 0.003603 0.002055 0.003150 0.002988 0.003486 0.004219 0.007038 0.001083 0.003625 0.001311 0.001811 0.000117 0.000328 0.000106 0.000915 0.000841 0.000108 0.000283 0.000591 0.001301 0.000269 0.005716 0.003952 0.001795 0.008518 0.008726 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121.7502 122.2632 122.5672 122.9075 123.1191 123.4075 123.6895 124.4517 124.6932 124.8942 124.9761 125.3094 126.2224 126.3342 126.6544 126.8444 127.2353 127.5156 127.8561 128.1504 128.4606 129.0314 129.1486 129.3107 129.4096 129.7475 129.9415 130.3945 131.1094 131.2759 131.6463 132.1797 132.6127 133.1121 133.2583 133.9099 134.1280 134.4788 134.8968 135.1727 135.4798 135.7067 135.8986 136.9727 137.2606 137.4468 137.7489 138.1105 139.0254 139.2588 139.3368 139.9450 140.2364 140.4716 140.6529 140.7422 141.2066 141.6296 141.8740 142.1600 142.3393 142.9500 143.2028 143.4135 143.7773 143.8637 144.3628 144.7851 145.1285 145.1545 145.5743 145.6292 146.2074 146.3595 146.7601 147.1878 147.2578 147.6246 147.7535 147.9163 148.2475 148.3356 148.4342 148.6104 149.4173 149.6512 149.7627 150.5458 150.7341 150.8423 151.1252 151.9302 152.1463 152.5196 152.7088 153.1392 153.7009 153.8229 153.9538 154.3105 154.5331 154.9255 155.2266 155.5434 155.9067 156.1350 156.6422 156.9241 157.6980 158.0692 158.9831 159.7453 160.6544 161.2371 162.4486 162.7897 163.0843 163.4628 164.6521 164.8089 167.5876 168.4947 168.8633 169.1213 170.3881 172.8396 173.4505 174.2814 174.4870 175.2804 175.3338 176.1782 176.5327 176.6752 176.8189 178.0201 178.4815 179.2412 179.5123 180.2458 181.0068 182.1182 183.3204 183.5063 184.9326 185.3263 186.5740 187.5805 187.6951 190.2996 192.1860 193.4270 193.7050 194.1091 195.3115 198.3205 198.8602 202.9565 204.8791 625.9606 628.0096 629.3071 636.2919 636.8595 639.1563 644.3227 644.7209 644.9106 894.4755 897.1584 902.0721 1195.6242 1196.1720 1198.4955 1200.0215 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 -0.072431 0.225094 0.032204 0.163642 -0.308059 0.129241 0.105035 0.137247 0.121744 -0.334786 -0.154035 0.175650 0.092588 0.108923 -0.303492 0.258831 0.141755 0.097108 0.123048 -0.465424 0.236692 0.245263 -0.127713 0.184386 0.016157 0.119799 -0.261556 0.302054 0.103375 0.135110 0.097403 -0.311217 -0.255930 0.242295 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 0.607554 0.041532 -0.051197 0.042519 0.026392 -0.396698 0.021449 0.036945 0.028252 0.114765 0.345440 -0.021744 -0.094537 0.029647 0.038562 -0.338636 0.021835 0.016694 0.022367 0.067693 0.052436 -0.010525 0.367319 -0.001619 -0.112773 0.049021 0.033984 -0.432594 0.021230 0.025963 0.011749 0.132062 0.382270 -0.077358 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 7.0724 0.7749 5.9678 0.8364 6.3081 5.8708 0.8950 0.8628 0.8783 8.3348 7.1540 0.8244 5.9074 0.8911 6.3035 5.7412 0.8582 0.9029 0.8770 8.4654 0.7633 0.7547 7.1277 0.8156 5.9838 0.8802 6.2616 5.6979 0.8966 0.8649 0.9026 8.3112 8.2559 0.7577 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 -0.0724 0.2251 0.0322 0.1636 -0.3081 0.1292 0.1050 0.1372 0.1217 -0.3348 -0.1540 0.1756 0.0926 0.1089 -0.3035 0.2588 0.1418 0.0971 0.1230 -0.4654 0.2367 0.2453 -0.1277 0.1844 0.0162 0.1198 -0.2616 0.3021 0.1034 0.1351 0.0974 -0.3112 -0.2559 0.2423 3.6023 0.9760 3.8013 0.9999 3.9330 4.3720 1.0039 0.9988 1.0042 2.1744 3.2452 1.0168 3.8488 1.0114 3.9036 4.2227 1.0258 1.0080 0.9971 2.0370 0.9854 1.0555 3.1787 1.0183 3.8653 1.0060 3.9117 4.2917 1.0104 1.0116 1.0107 2.1598 2.2348 1.0157 3.6023 0.9760 3.8013 0.9999 3.9330 4.3720 1.0039 0.9988 1.0042 2.1744 3.2452 1.0168 3.8488 1.0114 3.9036 4.2227 1.0258 1.0080 0.9971 2.0370 0.9854 1.0555 3.1787 1.0183 3.8653 1.0060 3.9117 4.2917 1.0104 1.0116 1.0107 2.1598 2.2348 1.0157 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 0.9387 0.8520 0.9275 0.8571 0.9902 0.9647 0.9412 0.9712 0.9925 0.9758 2.0051 1.2744 0.9722 0.9398 0.9814 0.9673 0.9052 0.9675 0.9704 0.9944 1.8030 1.3495 0.1564 0.9464 0.9236 0.9791 0.9625 0.9424 0.9843 0.9772 0.9736 2.0426 1.2647 0.9499 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 22 23 22 24 24 25 24 26 24 27 26 28 26 29 26 30 27 31 27 32 32 33 -0.065316865 -819.411238672086 11.75250 -8.43595 3.31655 -2.17455 2.69959 0.52504 -0.77991 1.38368 0.60377 3.41170 8.67186 298.15 1.00 232.26 -819.41123867 0.29448337 0.01463978 0.00141627 0.00141627 -819.09928297 0.01747233 0.29448337 0.31195570 -819.09928297 0.00094421 -819.09833876