Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 171 C1[X(C28H21FeN4O5)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 528.1683999999998 0 6 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,38,32,37,29;49,48,50,47,51,46;1;57,58/E:(18,19);;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:59FeO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s38;;s46;s47;s48;s49;s46s50;s47;s48;s49;s50;s51;s1;s57;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423169/Gau-72347.inp" -scrdir="/localscratch/423169/" chk=Fe_31a_17_OOH_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_31a_17_OOH/Fe_31a_17_OOH.com auto ge 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 56 16 12 16 12 12 12 12 12 14 12 12 12 12 12 12 12 16 14 12 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 16 1 55.9349393 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 2 0 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0 0 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 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= 26335 NPrTT= 146274 LenC2= 19945 LenP2D= 60576. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 688 RedAO= T EigKep= 1.46D-04 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 (5D, 7F) 21 22 23 24 25 26 27 28 39 40 41 42 43 44 45 52 53 54 55 56 59 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 35 36 37 38 47 48 49 50 51 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 4 18 57 58 6-31+g(d) 10 19 29 46 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 7 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 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 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 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 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 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 7 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 6 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 8 No pseudopotential on this center. 58 8 No pseudopotential on this center. 59 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 540 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 59 59 59 1.00e+00 60 F C28H21FeN4O5(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 0 0 528.1683999999998 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;34,35,33,36,31,30,38,32,37,29;49,48,50,47,51,46;1;57,58/E:(18,19);;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:59FeO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHHOOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s1s17;s1s11;s5s9s19;s6;s7;s8;s10;s13;s14;s15;s16;;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s38;;s46;s47;s48;s49;s46s50;s47;s48;s49;s50;s51;s1;s57;s58;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1401452 0.0765570 0.0640000 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= 686 689 693 693 697 MxSgAt= 59 MxSgA2= 59. 1 open 1 1 1 -1798.31791796730 -1798.22964189093 0.088276076372 -1798.32018895857 -0.090547067639 -1798.28340856519 0.036780393375 -1798.34384968536 -0.060441120165 -1798.34487887531 -0.001029189953 -1798.34584808129 -0.000969205982 -1798.34601348648 -0.000165405192 -1798.34611944995 -0.000105963463 -1798.34616813799 -0.000048688043 -1798.34617226527 -0.000004127274 -1798.34617308985 -0.000000824589 -1798.34617322617 -0.000000136312 -1798.34617330039 -0.000000074222 -1798.34617332704 -0.000000026647 -1798.34617333971 -0.000000012670 -1798.34617334326 -0.000000003554 -1798.34617334446 -0.000000001201 -1798.34617334461 -0.000000000149 -1798.34617334473 -0.000000000119 -1798.34617334493 -0.000000000201 -1798.34617334492 0.000000000006 -1798.34617334491 0.000000000014 -1798.34617334491 -0.000000000004 -1798.34617334 24 8.7692 1.733823576085e+03 -1.314994195921e+04 5.137780117440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1639257 IEndB= 1639257 NGot= 13421772800 MDV= 13420671398 LenX= 13420671398 LenY= 13420137768 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. 8.7692 alpha 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O V V V V V -0.244861 -0.239062 -0.230664 -0.220381 -0.219279 -0.217593 -0.215679 -0.206607 -0.195538 -0.190148 -0.078293 -0.066052 -0.064716 -0.049084 -0.043081 2.871781 2.288910 1.240191 1.738989 1.888238 2.758917 3.623432 2.904768 3.506292 1.791282 1.460778 1.566442 1.579381 1.453609 1.414042 beta 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O V V V V V V V V V V -0.220248 -0.218812 -0.205391 -0.193596 -0.183294 -0.105439 -0.090668 -0.084383 -0.077256 -0.063413 -0.059721 -0.048877 -0.042903 -0.041337 -0.027903 1.576603 1.473675 2.419500 1.889988 3.734865 4.710609 4.957956 5.596689 1.998331 1.921661 2.451288 1.792685 1.445753 6.361469 3.540174 1.733823576085D+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 58 59 Fe O C O C C C C C N C C C C C C C O N C H H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H O O H 57 17 13 17 13 13 13 13 13 14 13 13 13 13 13 13 13 17 14 13 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 17 1 0.00002 0.00559 0.00392 0.08320 0.00207 0.00009 0.00078 -0.00009 0.00335 0.00781 0.00493 0.00687 -0.00220 0.00339 -0.00097 0.01081 0.00186 0.12810 0.12087 0.00005 0.00001 -0.00007 0.00025 0.00049 0.00026 -0.00038 0.00045 -0.00042 0.08609 -0.00008 0.00294 -0.00081 0.00049 -0.00058 0.00055 -0.00018 0.00294 -0.00119 0.00065 0.00022 -0.00004 0.00006 0.00001 0.00005 0.00095 0.07844 -0.00026 0.00216 -0.00041 0.00181 -0.00087 0.00055 0.00023 0.00003 0.00024 0.00050 0.15524 0.02483 -0.00045 0.00055 -0.67792 0.88134 -10.08684 0.46557 0.02019 0.17541 -0.02122 0.75215 0.50454 1.10930 1.54452 -0.49515 0.76135 -0.21815 2.42976 0.41832 -15.53043 7.81060 0.01096 0.00831 -0.06353 0.22041 0.43458 0.22997 -0.33701 0.40194 -0.37618 5.56351 -0.01856 0.66207 -0.18127 0.10964 -0.13077 0.12322 -0.04033 0.66007 -0.26673 0.57891 0.19662 -0.03379 0.05198 0.00942 0.04603 0.84737 5.06869 -0.05819 0.48603 -0.09148 0.40591 -0.19465 0.49610 0.20802 0.02298 0.21435 0.44983 -18.82076 -3.01048 -0.40180 0.00019 -0.24190 0.31448 -3.59924 0.16613 0.00720 0.06259 -0.00757 0.26838 0.18003 0.39583 0.55112 -0.17668 0.27167 -0.07784 0.86700 0.14927 -5.54164 2.78702 0.00391 0.00296 -0.02267 0.07865 0.15507 0.08206 -0.12025 0.14342 -0.13423 1.98520 -0.00662 0.23624 -0.06468 0.03912 -0.04666 0.04397 -0.01439 0.23553 -0.09517 0.20657 0.07016 -0.01206 0.01855 0.00336 0.01642 0.30236 1.80863 -0.02076 0.17343 -0.03264 0.14484 -0.06946 0.17702 0.07423 0.00820 0.07648 0.16051 -6.71572 -1.07422 -0.14337 0.00018 -0.22613 0.29398 -3.36461 0.15530 0.00673 0.05851 -0.00708 0.25089 0.16830 0.37002 0.51520 -0.16517 0.25396 -0.07277 0.81048 0.13954 -5.18039 2.60534 0.00366 0.00277 -0.02119 0.07352 0.14496 0.07671 -0.11241 0.13407 -0.12548 1.85579 -0.00619 0.22084 -0.06047 0.03657 -0.04362 0.04110 -0.01345 0.22018 -0.08897 0.19310 0.06558 -0.01127 0.01734 0.00314 0.01535 0.28265 1.69073 -0.01941 0.16212 -0.03052 0.13540 -0.06493 0.16548 0.06939 0.00766 0.07150 0.15005 -6.27793 -1.00419 -0.13403 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 -0.345817 -0.028683 -0.007996 -0.111449 0.005856 0.004026 0.001589 0.007638 0.016407 0.021327 0.039495 0.005523 0.008485 -0.009250 0.003616 -0.021298 0.006936 -0.222657 0.217830 0.032976 0.000345 0.002160 0.004594 0.009311 0.004064 0.000360 -0.001539 -0.007187 0.199930 0.025644 0.013013 0.012650 0.004039 0.005454 0.003208 0.008108 0.016653 0.041795 0.006829 0.005523 0.003638 0.002287 0.002513 0.004830 0.021179 -0.091728 -0.019785 -0.007418 -0.007156 -0.007058 -0.020478 -0.015414 -0.004169 -0.002978 -0.003912 -0.012758 0.744792 0.307746 -0.041035 0.824250 0.018119 0.038491 0.271281 0.004221 0.003171 -0.002680 -0.001551 -0.010689 -0.009293 -0.003517 -0.008446 0.007585 -0.007493 0.012922 0.013896 0.044816 0.266742 -0.139612 -0.002196 0.003743 -0.000014 -0.001980 -0.004134 0.000112 0.001837 0.004709 0.016232 -0.105199 -0.005468 -0.006175 -0.004925 -0.002707 -0.001318 -0.002304 -0.003028 -0.009536 -0.015665 0.008987 -0.001279 -0.001667 -0.001096 -0.001225 -0.002170 -0.009767 -0.094215 -0.016839 -0.008374 -0.004507 -0.005717 -0.005217 -0.006495 -0.003757 -0.002650 -0.001405 0.005637 -0.684203 -0.152629 0.035395 -0.478433 0.010564 -0.030495 -0.159832 -0.010077 -0.007197 0.001091 -0.006087 -0.005718 -0.012034 -0.035978 0.002923 -0.016070 0.016743 -0.016538 0.007403 -0.051753 -0.044084 -0.078218 -0.030779 -0.004087 -0.002146 -0.002614 -0.005177 -0.004176 -0.002197 -0.003170 -0.009045 -0.094731 -0.020176 -0.006839 -0.007725 -0.001332 -0.004136 -0.000904 -0.005080 -0.007117 -0.026129 -0.015817 -0.004244 -0.001971 -0.001191 -0.001289 -0.002660 -0.011412 0.185943 0.036624 0.015792 0.011663 0.012776 0.025695 0.021910 0.007926 0.005628 0.005318 0.007121 -0.060589 -0.155117 0.005639 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 0.325451 -0.035892 -0.028908 0.167014 -0.020094 -0.008436 -0.004733 -0.004241 -0.004318 0.000439 0.021331 0.020083 0.008972 0.005748 0.006647 0.006439 0.044304 -0.180410 -0.025331 -0.027361 -0.005597 -0.003387 -0.001880 0.002836 0.005506 0.004723 0.002620 -0.001477 -0.036204 -0.026554 -0.009157 -0.002212 -0.000870 0.000185 0.001180 0.003265 0.002292 0.013647 -0.027500 -0.006018 -0.001426 0.000097 0.001270 0.004297 0.023395 0.006855 -0.006859 0.000578 -0.001615 -0.000455 -0.010601 -0.007930 -0.000603 -0.000132 -0.001662 -0.015548 -0.805495 -0.251604 0.020312 -0.027073 -0.008228 0.003474 -0.003776 0.003171 0.001629 0.000792 0.001920 0.002618 0.004357 0.007484 -0.001811 0.004852 -0.006012 0.003700 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N71 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Fe_31a_17_OOH/Fe_31a_17_OOH.com auto generated 0 6 Version=ES64L-G09RevE.01 State=6-A HF=-1798.3461733 S2=8.769239 S2-1=0. 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