Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 165 C1[X(C27H20FeN6O3)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 512.1722999999997 1 6 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;1;24/E:(14,15);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:57FeO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHN2C3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423262/Gau-8091.inp" -scrdir="/localscratch/423262/" chk=Fe_3a1_19_OH_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Fe_3a1_19_OH/Fe_3a1_19_OH.com auto gene 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 56 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 55.9349393 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 137749 LenC2= 18429 LenP2D= 56385. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 669 RedAO= T EigKep= 4.41D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 (5D, 7F) 17 18 19 20 21 22 23 25 36 37 38 39 40 41 52 53 54 55 56 57 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 27 28 29 30 31 32 33 34 43 44 45 46 47 48 49 50 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 4 24 6-31+g(d) 15 16 26 35 42 51 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 7 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 7 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 7 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 524 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 57 57 57 1.00e+00 60 F C27H20FeN6O3(1+,6) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512.1722999999997 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;1;24/E:(14,15);;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:57FeO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHN2C3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1490413 0.0694348 0.0629936 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 652 657 659 660 661 MxSgAt= 57 MxSgA2= 57. 1 open 1 1 1 -1718.46718211507 -1718.46290779110 0.004274323972 -1718.48194291222 -0.019035121129 -1718.48514892174 -0.003206009516 -1718.49377786394 -0.008628942201 -1718.49396799917 -0.000190135228 -1718.49403213730 -0.000064138129 -1718.49404171668 -0.000009579383 -1718.49404704982 -0.000005333138 -1718.49404824163 -0.000001191808 -1718.49404866543 -0.000000423798 -1718.49404874083 -0.000000075403 -1718.49404875560 -0.000000014776 -1718.49404876354 -0.000000007933 -1718.49404876586 -0.000000002326 -1718.49404876641 -0.000000000547 -1718.49404876651 -0.000000000105 -1718.49404876658 -0.000000000070 -1718.49404877 18 8.7601 1.654255297536e+03 -1.229969266080e+04 4.762431408723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1551907 IEndB= 1551907 NGot= 13421772800 MDV= 13420729928 LenX= 13420729928 LenY= 13420225118 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.7601 alpha 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 O O O O O O O O O O V V V V V -0.362115 -0.359106 -0.351754 -0.346097 -0.336502 -0.335163 -0.333133 -0.329713 -0.320729 -0.303561 -0.204074 -0.197312 -0.191128 -0.179214 -0.165739 2.084701 1.371708 2.212397 2.851616 1.925734 1.746201 2.981856 1.345038 3.477324 3.137523 1.590676 1.678240 1.689440 1.529747 1.582186 beta 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 O O O O O V V V V V V V V V V -0.337831 -0.333387 -0.331787 -0.328584 -0.311078 -0.229869 -0.221735 -0.204110 -0.196414 -0.194564 -0.190620 -0.186313 -0.175709 -0.162884 -0.158335 1.623545 1.880177 2.137704 1.616799 2.472401 4.922207 5.025058 5.842342 2.224870 2.979190 5.353330 2.498550 1.962451 1.840936 6.094896 1.654255297536D+03 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 Fe O C O C C C C C C C C C C N N H H H H H H H O H N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H 57 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 0.00002 0.00924 -0.00617 0.08538 -0.00106 0.00058 0.00124 0.00153 -0.00099 -0.00134 0.00221 0.00027 0.00232 -0.00195 0.10755 0.08741 0.00049 -0.00010 0.00048 0.00046 -0.00005 0.00044 0.00084 0.12745 0.00272 0.13325 0.00398 0.00261 -0.00084 0.00042 -0.00034 0.00033 -0.00021 0.00417 0.01059 0.00033 0.00050 -0.00002 0.00003 0.00003 0.00004 0.13002 0.00438 0.00231 -0.00051 0.00014 0.00013 0.00005 -0.00019 0.00588 0.02206 0.00033 0.00059 0.00001 -0.00002 0.00004 0.00001 0.00064 -1.12053 -1.38669 -10.35139 -0.23934 0.12929 0.27957 0.34415 -0.22273 -0.30092 0.49590 0.06135 0.52154 -0.43812 6.94971 5.64831 0.43509 -0.08704 0.43078 0.41156 -0.04868 0.39689 0.74972 -15.45203 2.43008 8.61073 0.89515 0.58621 -0.18892 0.09520 -0.07577 0.07358 -0.04622 0.93699 0.68407 0.29452 0.44320 -0.01896 0.02895 0.02293 0.03397 8.40211 0.98567 0.51901 -0.11469 0.03203 0.02937 0.01040 -0.04266 1.32174 1.42574 0.29327 0.52689 0.01211 -0.01672 0.03950 0.00892 0.00023 -0.39983 -0.49480 -3.69363 -0.08540 0.04613 0.09976 0.12280 -0.07948 -0.10737 0.17695 0.02189 0.18610 -0.15633 2.47983 2.01546 0.15525 -0.03106 0.15371 0.14686 -0.01737 0.14162 0.26752 -5.51367 0.86711 3.07252 0.31941 0.20917 -0.06741 0.03397 -0.02704 0.02626 -0.01649 0.33434 0.24409 0.10509 0.15815 -0.00677 0.01033 0.00818 0.01212 2.99808 0.35171 0.18520 -0.04092 0.01143 0.01048 0.00371 -0.01522 0.47163 0.50874 0.10465 0.18801 0.00432 -0.00597 0.01409 0.00318 0.00021 -0.37377 -0.46255 -3.45285 -0.07984 0.04313 0.09325 0.11480 -0.07429 -0.10038 0.16541 0.02047 0.17397 -0.14614 2.31817 1.88407 0.14513 -0.02903 0.14369 0.13728 -0.01624 0.13239 0.25008 -5.15424 0.81059 2.87223 0.29859 0.19554 -0.06302 0.03175 -0.02527 0.02454 -0.01542 0.31254 0.22818 0.09824 0.14784 -0.00633 0.00966 0.00765 0.01133 2.80264 0.32878 0.17312 -0.03826 0.01068 0.00980 0.00347 -0.01423 0.44088 0.47557 0.09782 0.17575 0.00404 -0.00558 0.01317 0.00297 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 0.144095 0.028233 -0.051312 -0.162311 -0.025213 -0.012733 -0.002748 -0.010675 -0.027220 -0.028547 -0.008966 -0.004527 -0.009807 -0.024695 -0.117016 -0.116484 -0.005758 -0.003459 -0.005185 -0.005149 -0.003245 -0.005002 -0.022977 -0.607656 0.058974 0.235131 0.026926 0.015536 0.011894 0.004530 0.004523 0.003617 0.007164 0.020627 0.050166 0.010715 0.006175 0.003744 0.002285 0.002260 0.004523 0.269687 0.032422 0.018971 0.011836 0.005780 0.003344 0.004002 0.005663 0.024509 0.059644 0.013557 0.007344 0.004147 0.002558 0.002098 0.003180 -0.003661 -0.046726 -0.013793 0.005170 -0.011567 -0.000290 0.001828 0.011860 0.040855 0.044952 0.016939 0.007202 0.007063 0.000168 0.173425 0.070872 -0.002364 0.001839 0.008119 0.009772 0.004413 0.000682 -0.011002 0.371277 -0.018252 -0.127165 -0.014564 -0.008936 -0.005412 -0.002562 -0.001634 -0.001466 -0.001965 -0.009347 -0.020778 -0.004595 -0.003501 -0.002004 -0.001015 -0.000634 -0.000447 -0.148280 -0.004799 -0.008804 -0.005616 -0.002735 -0.002165 -0.001035 -0.000820 -0.011459 -0.022764 0.005391 -0.002542 -0.002036 -0.001175 -0.000272 0.001981 -0.140435 0.018493 0.065106 0.157141 0.036780 0.013023 0.000920 -0.001186 -0.013636 -0.016405 -0.007973 -0.002675 0.002744 0.024528 -0.056408 0.045612 0.008123 0.001620 -0.002933 -0.004623 -0.001168 0.004320 0.033979 0.236379 -0.040722 -0.107966 -0.012362 -0.006601 -0.006482 -0.001968 -0.002889 -0.002151 -0.005199 -0.011280 -0.029389 -0.006120 -0.002674 -0.001741 -0.001271 -0.001626 -0.004076 -0.121407 -0.027623 -0.010168 -0.006221 -0.003045 -0.001179 -0.002967 -0.004843 -0.013050 -0.036880 -0.018948 -0.004802 -0.002111 -0.001383 -0.001826 -0.005161 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 0.025936 -0.002730 0.002307 -0.058418 0.000430 0.000535 0.000937 0.000997 -0.000241 -0.003321 -0.002027 -0.001099 -0.001814 -0.004302 -0.029968 0.019340 0.000462 0.000481 0.000350 -0.000660 -0.000762 -0.000925 -0.001885 -0.304808 0.074160 0.018192 -0.018115 -0.002606 0.001707 0.000688 0.001791 0.002598 0.006081 0.008709 0.023788 -0.018704 -0.003156 0.000007 0.000902 0.002151 0.006753 -0.005321 0.030056 0.004276 -0.000677 -0.000802 -0.001577 -0.003204 -0.006784 -0.010875 -0.026055 0.026836 0.004749 0.000259 -0.001026 -0.002443 -0.007705 -0.153061 -0.010353 0.008005 0.033106 0.004118 0.001676 0.000236 0.000790 0.000284 0.000884 0.000533 0.000595 0.001730 0.006801 0.012938 0.016837 0.001163 0.000458 0.000188 0.000106 0.000414 0.001292 0.006438 0.085942 0.034518 -0.059108 -0.024457 -0.006000 -0.002956 -0.000662 -0.000597 0.000919 0.001641 0.000119 -0.001557 -0.017933 -0.004379 -0.001190 -0.000100 0.000753 0.003050 -0.013608 -0.005931 -0.001727 -0.000640 -0.000088 0.000066 0.000230 0.000578 0.000852 0.003632 -0.004979 -0.001034 -0.000205 0.000037 0.000226 0.000792 0.010438 0.062304 0.008125 -0.456950 0.021589 0.012800 0.009032 0.012245 0.014583 0.000716 -0.006950 -0.007256 -0.014192 -0.030141 -0.164205 0.185141 0.005292 0.005252 0.004587 -0.000708 -0.004012 -0.006866 -0.021369 -0.005040 0.044377 -0.019465 0.015450 -0.000699 0.002005 -0.001081 0.001397 -0.000250 0.002354 -0.000480 0.012837 0.013246 0.001481 0.000011 0.000053 0.000401 0.002310 0.004244 -0.003576 -0.000332 -0.000275 -0.000023 0.000179 -0.000162 -0.000281 0.000093 0.001083 -0.004551 -0.000450 -0.000017 -0.000001 -0.000145 -0.000707 0.4018 -0.097 0.9106 -0.0444 0.9911 0.1252 0.9147 0.0907 -0.3939 -0.2091 -0.0035 0.2126 -3.62 -0.061 3.68 -1.292 -0.022 1.313 -1.207 -0.02 1.228 1 Fe 57 -0.027 0.8542 -0.5193 0.9497 0.184 0.2533 -0.3119 0.4864 0.8162 -0.0845 0.0249 0.0596 6.116 -1.805 -4.311 2.182 -0.644 -1.538 2.04 -0.602 -1.438 2 O 17 0.9968 -0.0464 -0.0649 0.0394 0.9937 -0.1053 0.0694 0.1024 0.9923 -0.0519 -0.0146 0.0665 -6.97 -1.954 8.924 -2.487 -0.697 3.184 -2.325 -0.652 2.977 3 C 13 0.1057 0.7632 0.6374 0.9905 -0.0239 -0.1356 0.0882 -0.6457 0.7585 -0.3845 -0.1654 0.55 27.824 11.97 -39.795 9.928 4.271 -14.2 9.281 3.993 -13.274 4 O 17 0.9822 0.148 -0.116 -0.1793 0.9231 -0.3403 0.0567 0.355 0.9331 -0.0256 -0.0196 0.0452 -3.44 -2.631 6.071 -1.227 -0.939 2.166 -1.147 -0.878 2.025 5 C 13 0.995 0.047 -0.0877 -0.0855 0.8543 -0.5127 0.0508 0.5177 0.8541 -0.0129 -0.008 0.0209 -1.725 -1.077 2.802 -0.616 -0.384 1.0 -0.575 -0.359 0.935 6 C 13 0.096 -0.6892 0.7182 0.9933 0.0202 -0.1134 0.0636 0.7243 0.6865 -0.0077 -0.0028 0.0105 -1.035 -0.37 1.405 -0.369 -0.132 0.501 -0.345 -0.123 0.469 7 C 13 0.9964 0.0022 -0.0852 0.0741 -0.5162 0.8533 0.0421 0.8565 0.5145 -0.0107 -0.0085 0.0193 -1.441 -1.144 2.585 -0.514 -0.408 0.922 -0.481 -0.382 0.862 8 C 13 0.9994 0.0104 -0.032 0.0335 -0.243 0.9694 -0.0023 0.97 0.2432 -0.0272 -0.0173 0.0445 -3.654 -2.319 5.973 -1.304 -0.827 2.131 -1.219 -0.774 1.992 9 C 13 0.9962 0.0456 -0.0739 0.0743 -0.0076 0.9972 -0.0449 0.9989 0.011 -0.0288 -0.0163 0.0451 -3.86 -2.193 6.053 -1.377 -0.783 2.16 -1.288 -0.732 2.019 10 C 13 -0.0086 0.2511 0.9679 0.9971 0.0747 -0.0105 -0.075 0.9651 -0.251 -0.0098 -0.0091 0.0189 -1.313 -1.224 2.537 -0.468 -0.437 0.905 -0.438 -0.408 0.846 11 C 13 -0.0066 0.4672 0.8841 0.9968 0.0734 -0.0314 -0.0795 0.8811 -0.4662 -0.0065 -0.0046 0.0111 -0.874 -0.621 1.495 -0.312 -0.222 0.533 -0.292 -0.207 0.499 12 C 13 0.9739 -0.0744 -0.2142 0.2102 0.651 0.7294 -0.0852 0.7554 -0.6497 -0.01 -0.0094 0.0195 -1.349 -1.265 2.613 -0.481 -0.451 0.932 -0.45 -0.422 0.872 13 C 13 0.9926 0.0278 -0.1179 0.0426 0.8312 0.5543 0.1134 -0.5552 0.8239 -0.0256 -0.0202 0.0458 -3.438 -2.704 6.143 -1.227 -0.965 2.192 -1.147 -0.902 2.049 14 C 13 0.1045 0.4668 0.8781 0.9908 0.0271 -0.1324 -0.0856 0.8839 -0.4597 -0.1422 -0.1196 0.2617 -5.483 -4.611 10.094 -1.956 -1.645 3.602 -1.829 -1.538 3.367 15 N 14 0.0975 -0.6843 0.7227 0.9927 0.0154 -0.1194 0.0706 0.7291 0.6808 -0.1274 -0.1182 0.2456 -4.914 -4.559 9.473 -1.754 -1.627 3.38 -1.639 -1.521 3.16 16 N 14 0.9969 -0.0145 -0.0774 -0.0164 0.9234 -0.3835 0.0771 0.3836 0.9203 -0.0059 -0.0046 0.0104 -3.124 -2.438 5.563 -1.115 -0.87 1.985 -1.042 -0.813 1.856 17 H 1 -0.3281 0.6756 -0.6602 0.9425 0.1873 -0.2767 0.0633 0.713 0.6983 -0.0035 -0.0035 0.007 -1.882 -1.866 3.748 -0.671 -0.666 1.337 -0.628 -0.623 1.25 18 H 1 0.9952 0.0073 -0.0972 0.0939 -0.3404 0.9356 0.0262 0.9402 0.3395 -0.0052 -0.0046 0.0098 -2.775 -2.446 5.221 -0.99 -0.873 1.863 -0.926 -0.816 1.741 19 H 1 0.9896 0.0371 -0.1389 0.1368 0.0548 0.9891 -0.0443 0.9978 -0.0492 -0.0052 -0.0046 0.0098 -2.768 -2.48 5.248 -0.988 -0.885 1.873 -0.923 -0.827 1.751 20 H 1 0.9701 -0.0293 -0.2408 0.2261 0.4688 0.8539 -0.0879 0.8828 -0.4614 -0.0033 -0.0033 0.0066 -1.774 -1.74 3.514 -0.633 -0.621 1.254 -0.592 -0.58 1.172 21 H 1 0.9899 -0.0095 -0.1415 0.0932 0.7953 0.599 0.1068 -0.6061 0.7882 -0.0052 -0.0046 0.0098 -2.763 -2.453 5.215 -0.986 -0.875 1.861 -0.922 -0.818 1.74 22 H 1 0.9839 -0.1013 -0.1473 0.1479 0.9243 0.3519 0.1004 -0.368 0.9244 -0.0237 -0.0194 0.0432 -12.67 -10.372 23.042 -4.521 -3.701 8.222 -4.226 -3.46 7.686 23 H 1 0.9585 0.2718 -0.0863 0.0472 0.1473 0.988 -0.2813 0.951 -0.1283 -0.7018 0.2397 0.4621 50.785 -17.347 -33.438 18.121 -6.19 -11.931 16.94 -5.786 -11.154 24 O 17 -0.2393 0.7403 -0.6282 -0.5587 0.4242 0.7127 0.7941 0.5215 0.3121 -0.0799 -0.0414 0.1212 -42.617 -22.072 64.688 -15.207 -7.876 23.082 -14.215 -7.362 21.578 25 H 1 0.0533 0.8077 0.5871 0.1685 -0.5868 0.792 0.9843 0.0567 -0.1674 -0.1401 -0.1061 0.2462 -5.404 -4.093 9.497 -1.928 -1.46 3.389 -1.803 -1.365 3.168 26 N 14 0.1236 -0.6398 0.7585 0.5425 0.6836 0.4882 0.8309 -0.3512 -0.4316 -0.0294 -0.0179 0.0473 -3.943 -2.403 6.346 -1.407 -0.857 2.264 -1.315 -0.802 2.117 27 C 13 0.208 0.8225 0.5293 0.1502 -0.5616 0.8137 0.9665 -0.0897 -0.2403 -0.01 -0.0072 0.0173 -1.348 -0.97 2.317 -0.481 -0.346 0.827 -0.45 -0.323 0.773 28 C 13 0.1634 -0.5886 0.7917 0.0241 0.8047 0.5933 0.9863 0.0778 -0.1456 -0.0086 -0.0039 0.0125 -1.152 -0.521 1.673 -0.411 -0.186 0.597 -0.384 -0.174 0.558 29 C 13 -0.0194 0.8001 0.5996 0.1596 -0.5895 0.7918 0.987 0.1111 -0.1163 -0.0034 -0.0013 0.0047 -0.455 -0.174 0.629 -0.162 -0.062 0.224 -0.152 -0.058 0.21 30 C 13 0.1773 -0.5862 0.7905 -0.1848 0.7691 0.6118 0.9666 0.2546 -0.028 -0.0041 -0.001 0.005 -0.545 -0.128 0.673 -0.194 -0.046 0.24 -0.182 -0.043 0.224 31 C 13 -0.3629 0.7118 0.6013 0.1499 -0.5923 0.7917 0.9197 0.3775 0.1082 -0.003 -0.0018 0.0048 -0.403 -0.24 0.643 -0.144 -0.086 0.229 -0.134 -0.08 0.214 32 C 13 0.1774 -0.6121 0.7706 -0.4468 0.6476 0.6172 0.8769 0.4538 0.1586 -0.0067 -0.0039 0.0106 -0.898 -0.526 1.423 -0.32 -0.188 0.508 -0.299 -0.175 0.475 33 C 13 -0.2164 0.8037 0.5543 0.1445 -0.5352 0.8323 0.9656 0.2602 -3.0E-4 -0.012 -0.011 0.023 -1.613 -1.47 3.083 -0.576 -0.524 1.1 -0.538 -0.49 1.028 34 C 13 0.1842 -0.662 0.7265 -0.2316 0.6891 0.6867 0.9552 0.2948 0.0264 -0.0415 -0.016 0.0575 -1.6 -0.616 2.216 -0.571 -0.22 0.791 -0.534 -0.206 0.739 35 N 14 0.049 -0.6501 0.7583 0.686 0.5737 0.4475 0.726 -0.4982 -0.4741 -0.0186 -0.0166 0.0353 -9.943 -8.871 18.814 -3.548 -3.165 6.713 -3.317 -2.959 6.276 36 H 1 0.095 -0.6815 0.7256 0.4472 0.6805 0.5805 0.8894 -0.2694 -0.3694 -0.0046 -0.0043 0.0089 -2.475 -2.3 4.775 -0.883 -0.821 1.704 -0.825 -0.767 1.593 37 H 1 -0.0997 0.8734 -0.4767 0.1772 0.4871 0.8552 0.9791 8.0E-4 -0.2033 -0.002 -0.002 0.004 -1.073 -1.057 2.13 -0.383 -0.377 0.76 -0.358 -0.353 0.71 38 H 1 0.1746 -0.6166 0.7677 -0.176 0.7475 0.6405 0.9688 0.247 -0.022 -0.0013 -0.0012 0.0025 -0.713 -0.63 1.343 -0.254 -0.225 0.479 -0.238 -0.21 0.448 39 H 1 -0.4649 0.8847 -0.0327 -0.1591 -0.0471 0.9861 0.8709 0.4637 0.1627 -0.0018 -0.0018 0.0035 -0.949 -0.943 1.892 -0.339 -0.336 0.675 -0.317 -0.314 0.631 40 H 1 -0.314 0.7298 -0.6073 -0.5251 0.3995 0.7515 0.791 0.5548 0.2578 -0.0053 -0.005 0.0103 -2.814 -2.657 5.471 -1.004 -0.948 1.952 -0.939 -0.886 1.825 41 H 1 0.0077 0.9889 -0.1485 0.0364 0.1481 0.9883 0.9993 -0.0131 -0.0349 -0.149 -0.1213 0.2702 -5.745 -4.677 10.422 -2.05 -1.669 3.719 -1.916 -1.56 3.476 42 N 14 0.0605 0.0742 0.9954 -0.4893 0.8714 -0.0352 0.87 0.4849 -0.0891 -0.0283 -0.0215 0.0498 -3.791 -2.889 6.68 -1.353 -1.031 2.384 -1.265 -0.964 2.228 43 C 13 0.0452 0.0927 0.9947 -0.1533 0.9845 -0.0848 0.9871 0.1487 -0.0587 -0.0103 -0.0094 0.0197 -1.379 -1.267 2.646 -0.492 -0.452 0.944 -0.46 -0.423 0.883 44 C 13 0.0466 0.3804 0.9237 0.022 0.9241 -0.3816 0.9987 -0.0381 -0.0347 -0.0064 -0.0055 0.0119 -0.854 -0.74 1.595 -0.305 -0.264 0.569 -0.285 -0.247 0.532 45 C 13 0.0215 0.1279 0.9916 0.091 0.9874 -0.1293 0.9956 -0.093 -0.0096 -0.003 -0.0028 0.0059 -0.409 -0.376 0.786 -0.146 -0.134 0.28 -0.137 -0.126 0.262 46 C 13 0.2552 0.9579 -0.1317 0.0305 0.1282 0.9913 0.9664 -0.257 0.0035 -0.0026 -0.0012 0.0038 -0.35 -0.155 0.505 -0.125 -0.055 0.18 -0.117 -0.052 0.168 47 C 13 0.0215 0.1182 0.9928 0.4376 0.8917 -0.1156 0.8989 -0.437 0.0326 -0.003 -0.0026 0.0056 -0.4 -0.347 0.747 -0.143 -0.124 0.267 -0.133 -0.116 0.249 48 C 13 0.5227 0.8073 -0.2739 0.1111 0.2541 0.9608 0.8452 -0.5327 0.0431 -0.0051 -0.0049 0.01 -0.687 -0.651 1.338 -0.245 -0.232 0.477 -0.229 -0.217 0.446 49 C 13 0.2665 0.941 -0.2086 0.0376 0.2061 0.9778 0.9631 -0.2684 0.0196 -0.0146 -0.013 0.0276 -1.954 -1.744 3.698 -0.697 -0.622 1.319 -0.652 -0.582 1.233 50 C 13 -0.1038 -0.2533 0.9618 0.2591 0.9267 0.272 0.9602 -0.2775 0.0306 -0.0376 -0.0297 0.0673 -1.448 -1.147 2.595 -0.517 -0.409 0.926 -0.483 -0.382 0.866 51 N 14 0.0263 0.1506 0.9882 -0.6578 0.747 -0.0964 0.7528 0.6475 -0.1187 -0.0198 -0.0177 0.0374 -10.551 -9.418 19.969 -3.765 -3.36 7.125 -3.519 -3.141 6.661 52 H 1 0.0473 0.0947 0.9944 -0.3778 0.9232 -0.0699 0.9247 0.3724 -0.0794 -0.0049 -0.0045 0.0093 -2.611 -2.375 4.986 -0.932 -0.847 1.779 -0.871 -0.792 1.663 53 H 1 0.0277 0.1158 0.9929 -0.0453 0.9924 -0.1145 0.9986 0.0418 -0.0327 -0.0021 -0.002 0.0042 -1.13 -1.092 2.222 -0.403 -0.39 0.793 -0.377 -0.364 0.741 54 H 1 0.2471 0.9573 -0.1503 0.0291 0.1477 0.9886 0.9686 -0.2486 0.0086 -0.0014 -0.0014 0.0028 -0.768 -0.738 1.506 -0.274 -0.263 0.537 -0.256 -0.246 0.502 55 H 1 -0.0022 0.0888 0.996 0.5325 0.8432 -0.074 0.8464 -0.5302 0.0491 -0.0018 -0.0018 0.0036 -0.981 -0.962 1.943 -0.35 -0.343 0.693 -0.327 -0.321 0.648 56 H 1 PT7063.400S 2019-10-17T01:35:58.000+01:00 -19.14688 -19.13580 -19.11778 -14.43992 -14.43825 -14.42466 -14.42337 -14.41529 -14.41256 -10.31104 -10.30957 -10.30695 -10.29313 -10.28723 -10.28019 -10.27915 -10.27889 -10.27453 -10.27114 -10.27070 -10.27008 -10.26933 -10.26329 -10.26276 -10.26225 -10.25905 -10.25749 -10.25669 -10.24220 -10.24054 -10.23946 -10.23801 -10.23770 -10.23543 -10.23271 -10.23069 -3.72123 -2.51828 -2.51010 -2.50103 -1.12034 -1.11460 -1.10962 -1.07876 -1.05160 -1.02029 -1.00669 -0.95661 -0.95079 -0.92304 -0.91952 -0.91809 -0.90994 -0.90920 -0.87701 -0.87179 -0.85712 -0.83798 -0.83236 -0.77123 -0.76405 -0.76180 -0.75920 -0.74172 -0.73649 -0.73509 -0.71697 -0.70001 -0.69359 -0.66559 -0.63529 -0.62946 -0.62387 -0.62015 -0.61553 -0.61177 -0.60423 -0.60021 -0.59741 -0.58190 -0.57722 -0.56481 -0.56077 -0.55850 -0.55289 -0.54734 -0.54479 -0.54008 -0.53415 -0.53313 -0.53008 -0.52739 -0.52287 -0.51953 -0.51655 -0.51477 -0.50928 -0.50740 -0.50277 -0.49861 -0.49434 -0.49342 -0.48822 -0.48561 -0.47945 -0.46891 -0.46690 -0.45981 -0.45595 -0.45384 -0.45084 -0.44786 -0.44372 -0.43817 -0.42430 -0.41569 -0.41373 -0.40886 -0.40644 -0.40373 -0.40031 -0.38591 -0.36976 -0.36438 -0.36212 -0.35911 -0.35175 -0.34610 -0.33650 -0.33516 -0.33313 -0.32971 -0.32073 -0.30356 -0.20407 -0.19731 -0.19113 -0.17921 -0.16574 -0.15261 -0.14938 -0.12154 -0.10780 -0.10101 -0.07983 -0.06267 -0.05877 -0.05208 -0.04926 -0.04555 -0.03957 -0.02695 -0.00995 -0.00484 0.00152 0.00310 0.00712 0.00997 0.01351 0.01587 0.02034 0.02777 0.03569 0.03798 0.03898 0.04237 0.04493 0.05015 0.05632 0.05984 0.06173 0.06360 0.06501 0.06760 0.06965 0.07220 0.07555 0.07682 0.08056 0.08096 0.08389 0.08975 0.09581 0.09864 0.09967 0.10554 0.10826 0.11435 0.11497 0.11723 0.11996 0.12281 0.12556 0.13548 0.13987 0.14349 0.14668 0.15237 0.15584 0.15740 0.16088 0.16537 0.16732 0.17380 0.17508 0.17810 0.18098 0.18271 0.18690 0.18730 0.19231 0.20050 0.20096 0.20592 0.20629 0.21122 0.21480 0.21940 0.22166 0.22219 0.22438 0.22937 0.23223 0.24604 0.24855 0.25373 0.25604 0.25866 0.27060 0.27723 0.28641 0.29127 0.30206 0.30596 0.30907 0.32132 0.34244 0.35235 0.35745 0.35999 0.37270 0.37609 0.38069 0.38759 0.38923 0.39142 0.39760 0.40394 0.42357 0.42602 0.43516 0.43777 0.44329 0.44638 0.45141 0.46007 0.46369 0.46785 0.47539 0.48054 0.48252 0.48355 0.49262 0.49606 0.49905 0.50036 0.50476 0.50784 0.50968 0.51528 0.52225 0.52476 0.52896 0.53025 0.53391 0.53767 0.54274 0.54732 0.55879 0.56296 0.56497 0.57624 0.58617 0.58889 0.59122 0.59827 0.60524 0.61166 0.61804 0.62498 0.62772 0.63426 0.64116 0.65465 0.66032 0.67350 0.67809 0.68142 0.68946 0.69320 0.69942 0.70291 0.70575 0.70672 0.71337 0.71578 0.72086 0.72154 0.72509 0.72582 0.72884 0.73094 0.73668 0.73939 0.74289 0.74605 0.75131 0.75247 0.76077 0.76690 0.76852 0.77948 0.78121 0.78252 0.79348 0.79686 0.80599 0.81763 0.81984 0.83344 0.83502 0.83953 0.85039 0.85550 0.86211 0.86936 0.87149 0.87757 0.88786 0.89454 0.89834 0.90893 0.91033 0.91974 0.92416 0.92528 0.93293 0.93834 0.94216 0.95067 0.95197 0.95771 0.96519 0.98666 0.98792 0.99129 1.00169 1.00804 1.01777 1.02844 1.03224 1.03471 1.03888 1.04428 1.04945 1.05928 1.06230 1.07089 1.07158 1.08045 1.09278 1.09651 1.09821 1.10440 1.10730 1.11106 1.11599 1.12181 1.12506 1.12891 1.13612 1.14366 1.15133 1.15494 1.15931 1.16647 1.16874 1.17911 1.19353 1.19869 1.20254 1.20741 1.21025 1.21420 1.21746 1.22288 1.22760 1.23343 1.23758 1.24263 1.24796 1.25006 1.25756 1.26087 1.26452 1.27091 1.27685 1.27942 1.28390 1.28888 1.29034 1.29138 1.29394 1.29693 1.29874 1.30825 1.32121 1.32850 1.33485 1.33750 1.34840 1.35446 1.36154 1.36813 1.37640 1.38318 1.39403 1.39652 1.40482 1.41051 1.41936 1.44692 1.45903 1.48164 1.48917 1.49463 1.52703 1.53419 1.55656 1.56956 1.59532 1.60091 1.61044 1.62550 1.63050 1.63355 1.64317 1.64468 1.64847 1.65815 1.66177 1.66483 1.66741 1.66853 1.67895 1.69597 1.69954 1.70056 1.70355 1.70542 1.72283 1.72603 1.73742 1.75439 1.76283 1.77574 1.78354 1.79197 1.79551 1.79768 1.79913 1.80035 1.80705 1.81476 1.81864 1.82368 1.82387 1.82906 1.83587 1.83648 1.84036 1.84304 1.84671 1.84774 1.86100 1.86847 1.87281 1.87716 1.87883 1.88680 1.89105 1.89388 1.90189 1.90663 1.90832 1.91574 1.92070 1.92347 1.92678 1.92930 1.93894 1.95534 1.95987 1.96181 1.97527 1.98157 2.00789 2.03841 2.04128 2.05279 2.05597 2.05932 2.06270 2.07139 2.07466 2.08213 2.08650 2.09337 2.12367 2.12887 2.14082 2.14261 2.15778 2.15998 2.17020 2.17279 2.17617 2.18855 2.19144 2.19608 2.19681 2.20216 2.21293 2.21790 2.22438 2.23673 2.24019 2.24104 2.26038 2.27515 2.28104 2.28448 2.28719 2.29750 2.30339 2.30627 2.31262 2.31556 2.31873 2.32107 2.33760 2.34326 2.34843 2.35557 2.35853 2.35990 2.36391 2.36689 2.37204 2.38028 2.38312 2.38821 2.38992 2.39817 2.41163 2.41426 2.42297 2.42915 2.44139 2.45381 2.45769 2.46898 2.47704 2.48130 2.48347 2.48773 2.49406 2.50584 2.50937 2.51126 2.51581 2.52017 2.52214 2.53375 2.54319 2.55023 2.55311 2.55334 2.55925 2.56273 2.60111 2.60444 2.61347 2.61604 2.62468 2.62879 2.63415 2.63529 2.63789 2.64340 2.64947 2.65203 2.66397 2.66888 2.67489 2.68562 2.68901 2.70274 2.73641 2.74223 2.74831 2.77415 2.78729 2.80025 2.82570 2.84374 2.85960 2.89149 2.89669 2.93148 2.93338 2.95240 2.96979 2.98092 2.99703 3.01265 3.04782 3.05217 3.05914 3.07293 3.10254 3.12565 3.13160 3.13441 3.14535 3.14816 3.16082 3.17040 3.18700 3.19203 3.20080 3.21981 3.22929 3.23175 3.25507 3.27744 3.28106 3.28263 3.32261 3.32539 3.34231 3.42186 3.43536 3.44166 3.56931 3.67482 3.67789 3.73659 3.81235 3.81637 3.81772 5.65812 5.66467 5.67063 5.68051 5.68191 5.69133 5.71910 21.80379 -19.14129 -19.12428 -19.11649 -14.43731 -14.43563 -14.42332 -14.42228 -14.41339 -14.41233 -10.31123 -10.30953 -10.30686 -10.29311 -10.28713 -10.28009 -10.27900 -10.27874 -10.27451 -10.27094 -10.27063 -10.27001 -10.26930 -10.26319 -10.26270 -10.26229 -10.25898 -10.25750 -10.25669 -10.24223 -10.24052 -10.23945 -10.23803 -10.23769 -10.23543 -10.23271 -10.23069 -3.51368 -2.29486 -2.29217 -2.28863 -1.11863 -1.11260 -1.10435 -1.07633 -1.04930 -1.01343 -0.98090 -0.95607 -0.95023 -0.92246 -0.91881 -0.91737 -0.90931 -0.90850 -0.87636 -0.87103 -0.85665 -0.83781 -0.83214 -0.77066 -0.76327 -0.76089 -0.75830 -0.74105 -0.73563 -0.73434 -0.71564 -0.69980 -0.69333 -0.66374 -0.63450 -0.62849 -0.62139 -0.61989 -0.61526 -0.61062 -0.60249 -0.59731 -0.59433 -0.58069 -0.57495 -0.56336 -0.55763 -0.54774 -0.54423 -0.54324 -0.53525 -0.53442 -0.53051 -0.52923 -0.52706 -0.52069 -0.51659 -0.51556 -0.51300 -0.50964 -0.50359 -0.49795 -0.48772 -0.48157 -0.47803 -0.47153 -0.46559 -0.46458 -0.45576 -0.45153 -0.45029 -0.44408 -0.43696 -0.42399 -0.42233 -0.41643 -0.41395 -0.41352 -0.40858 -0.40704 -0.40014 -0.37150 -0.36836 -0.36519 -0.36122 -0.35919 -0.35685 -0.34514 -0.33783 -0.33339 -0.33179 -0.32858 -0.31108 -0.22987 -0.22174 -0.20411 -0.19641 -0.19456 -0.19062 -0.18631 -0.17571 -0.16288 -0.15834 -0.15160 -0.14752 -0.12080 -0.10768 -0.10076 -0.07902 -0.06209 -0.05805 -0.05036 -0.04845 -0.04438 -0.03813 -0.02614 -0.00948 -0.00424 0.00362 0.00371 0.00770 0.01053 0.01400 0.01836 0.02126 0.03025 0.03854 0.03950 0.04125 0.04281 0.04649 0.05098 0.05728 0.06125 0.06298 0.06449 0.06558 0.06872 0.07024 0.07298 0.07613 0.07793 0.08141 0.08378 0.08840 0.09126 0.09769 0.09982 0.10096 0.10639 0.10883 0.11558 0.11672 0.12077 0.12229 0.12495 0.12791 0.13736 0.14113 0.14553 0.14962 0.15417 0.15739 0.16233 0.16370 0.16922 0.17056 0.17546 0.18064 0.18256 0.18478 0.18571 0.18862 0.19117 0.19348 0.20283 0.20401 0.20805 0.20923 0.21415 0.21550 0.22233 0.22415 0.22549 0.22817 0.23195 0.23484 0.24856 0.25150 0.25518 0.25908 0.26183 0.27259 0.28213 0.28910 0.29323 0.30508 0.30800 0.31067 0.32318 0.34573 0.35399 0.36071 0.36193 0.37414 0.37771 0.38194 0.38957 0.39085 0.39403 0.40133 0.40671 0.42479 0.42775 0.43649 0.44136 0.44365 0.44700 0.45236 0.46163 0.46489 0.46941 0.47701 0.48141 0.48399 0.48775 0.49583 0.49784 0.50078 0.50436 0.50711 0.50895 0.51288 0.51638 0.52553 0.52955 0.53052 0.53421 0.53713 0.53882 0.54354 0.54921 0.56336 0.56498 0.56742 0.57670 0.58765 0.59056 0.59698 0.60102 0.60676 0.61275 0.61919 0.62973 0.63030 0.63627 0.64567 0.65726 0.66402 0.67727 0.67997 0.68258 0.69030 0.69601 0.70049 0.70426 0.70662 0.70792 0.71402 0.71629 0.72187 0.72320 0.72569 0.72885 0.72933 0.73156 0.73784 0.74025 0.74365 0.74737 0.75268 0.75640 0.76185 0.76812 0.77269 0.78185 0.78429 0.78636 0.79609 0.79941 0.80748 0.81980 0.82567 0.83524 0.83891 0.84564 0.85438 0.85731 0.86568 0.87181 0.87463 0.88223 0.88935 0.89600 0.90513 0.91068 0.91251 0.92258 0.92592 0.92878 0.93440 0.94047 0.94549 0.95292 0.95756 0.95948 0.96726 0.98873 0.98938 0.99607 1.00337 1.01086 1.01987 1.02976 1.03348 1.03739 1.04169 1.04630 1.05063 1.06056 1.06435 1.07241 1.07403 1.08356 1.09495 1.09953 1.10162 1.10573 1.10889 1.11223 1.11889 1.12333 1.12944 1.13065 1.13879 1.14639 1.15311 1.15625 1.16199 1.16918 1.17058 1.18540 1.19604 1.20068 1.20588 1.21122 1.21356 1.21566 1.21874 1.22528 1.22953 1.23422 1.23978 1.24391 1.24962 1.25174 1.25859 1.26202 1.26519 1.27355 1.27863 1.28055 1.28597 1.29032 1.29113 1.29269 1.29421 1.29823 1.29951 1.31318 1.32566 1.33136 1.33663 1.34040 1.35079 1.35576 1.36447 1.37096 1.37810 1.38503 1.39694 1.39897 1.40902 1.41522 1.42261 1.45070 1.46496 1.48315 1.49348 1.49738 1.53302 1.54179 1.56038 1.57710 1.60006 1.60607 1.61568 1.62953 1.63333 1.63646 1.64483 1.64730 1.65190 1.65997 1.66366 1.66725 1.66938 1.67183 1.68249 1.69824 1.70052 1.70189 1.70470 1.70669 1.72558 1.72897 1.73877 1.75849 1.76846 1.77887 1.78505 1.79310 1.79675 1.79823 1.80124 1.80226 1.80828 1.81705 1.82235 1.82522 1.82579 1.83023 1.83729 1.83996 1.84302 1.84519 1.84778 1.85611 1.86293 1.87037 1.87515 1.87826 1.88071 1.88915 1.89470 1.89853 1.90189 1.90792 1.91104 1.92038 1.92508 1.92602 1.92903 1.93287 1.94223 1.95623 1.96435 1.97144 1.97982 1.98563 2.01151 2.04167 2.04496 2.05776 2.05836 2.06128 2.06469 2.07265 2.07604 2.08462 2.09037 2.09553 2.12729 2.13123 2.14180 2.14381 2.16026 2.16064 2.17262 2.17473 2.17846 2.18960 2.19374 2.19651 2.19825 2.20308 2.21375 2.22002 2.22631 2.23872 2.24178 2.24314 2.27033 2.27675 2.28242 2.28506 2.28791 2.29777 2.30399 2.30746 2.31428 2.31559 2.31969 2.32119 2.33899 2.34477 2.34922 2.35655 2.35956 2.36074 2.36517 2.36810 2.37307 2.38072 2.38425 2.38949 2.39152 2.40023 2.41391 2.41645 2.42471 2.43034 2.44701 2.45502 2.45939 2.47103 2.47775 2.48170 2.48390 2.48819 2.49524 2.50628 2.50950 2.51247 2.51605 2.52092 2.52338 2.53510 2.54464 2.55103 2.55368 2.55441 2.56108 2.56418 2.60322 2.60604 2.61444 2.61830 2.62852 2.63174 2.63539 2.63626 2.63914 2.64439 2.65062 2.65291 2.66562 2.66917 2.67524 2.68733 2.69097 2.70452 2.73762 2.74267 2.75016 2.77633 2.78997 2.80182 2.82719 2.84832 2.86287 2.89384 2.89915 2.93196 2.93378 2.95395 2.97247 2.98516 2.99849 3.01394 3.04851 3.05279 3.06058 3.07459 3.10423 3.12757 3.13274 3.13542 3.14619 3.14911 3.16130 3.17096 3.18703 3.19211 3.20159 3.22073 3.22976 3.23227 3.25588 3.27757 3.28131 3.28357 3.32309 3.32584 3.34268 3.42243 3.43539 3.44172 3.58043 3.67574 3.67883 3.73716 3.81243 3.81709 3.81793 5.87776 5.88483 5.88851 5.89035 5.89724 5.89951 5.92612 21.91222 6-A. -1.2558 10.1278 -4.1473 11.0158 -74.6027 -154.4202 -201.4717 3.4825 -2.6972 10.2374 68.8955 -10.9220 -57.9735 3.4825 -2.6972 10.2374 -9.0956 91.4800 -74.3767 11.4555 -252.4959 -16.8993 -34.5810 133.6915 -44.3295 -27.5416 -9376.5057 -4389.0665 -3279.2606 129.3703 -217.3914 -107.3071 -8.4781 74.5740 91.4815 -2621.3899 -3245.7828 -1220.2187 179.9677 164.4031 54.6363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N308 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Fe_3a1_19_OH/Fe_3a1_19_OH.com auto generated 1 6 Version=ES64L-G09RevE.01 State=6-A HF=-1718.4940488 S2=8.76012 S2-1=0. S2A=8.75003 RMSD=8.368e-09 Dipole=-0.4940623,3.9845658,-1.6316728 Quadrupole=51.2221324,-8.1202473,-43.1018851,2.5891507,-2.0053107,7.6112246 PG=C01 [X(C27H20Fe1N6O3)] 0 0.054008 -0.30872 -0.328339 0 0.304158 -1.133243 3.717466 0 0.224121 -0.622213 2.585022 0 0.121089 -1.295085 1.47676 0 0.236027 0.876735 2.411304 0 0.34802 1.810222 3.438721 0 0.333062 3.165558 3.091845 0 0.198178 3.550261 1.7561 0 0.082554 2.553484 0.778936 0 -0.089713 2.763715 -0.675656 0 -0.216572 4.013232 -1.284312 0 -0.376621 4.075743 -2.670143 0 -0.403957 2.894849 -3.411886 0 -0.272433 1.681125 -2.738695 0 -0.121871 1.618077 -1.405354 0 0.114722 1.256055 1.131435 0 0.443572 1.485907 4.467936 0 0.42366 3.92433 3.86153 0 0.185043 4.599543 1.487958 0 -0.195226 4.920472 -0.69285 0 -0.478873 5.037757 -3.160576 0 -0.525622 2.903165 -4.488595 0 -0.285949 0.732334 -3.263283 0 -0.278693 -1.514483 -1.698214 0 -1.220433 -1.795539 -1.645714 0 -2.261461 -0.337286 -0.029938 0 -2.98839 0.48816 0.768451 0 -4.343792 0.313746 0.964402 0 -4.982263 -0.760547 0.319696 0 -6.364432 -1.065317 0.437191 0 -6.88118 -2.147118 -0.24078 0 -6.051917 -2.964841 -1.05996 0 -4.709668 -2.69606 -1.198668 0 -4.151511 -1.585877 -0.507875 0 -2.820434 -1.343192 -0.657523 0 -2.439775 1.293689 1.237093 0 -4.897036 0.992572 1.604558 0 -6.991563 -0.438756 1.063053 0 -7.936055 -2.386448 -0.153522 0 -6.491247 -3.810487 -1.578655 0 -4.062837 -3.308644 -1.817694 0 2.265285 -0.289069 -0.458601 0 3.078255 0.789805 -0.620264 0 4.452114 0.667825 -0.635271 0 5.012726 -0.61268 -0.474859 0 6.406055 -0.886727 -0.460269 0 6.842037 -2.182474 -0.290306 0 5.918513 -3.254362 -0.13103 0 4.562356 -3.024642 -0.143427 0 4.08536 -1.695708 -0.31497 0 2.738402 -1.502856 -0.313247 0 2.580308 1.743876 -0.734943 0 5.079553 1.54282 -0.766039 0 7.106857 -0.067194 -0.581844 0 7.905677 -2.397324 -0.276097 0 6.29629 -4.262743 0.001914 0 3.842953 -3.827587 -0.022695