Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 159 C1[X(C26H20FeN5O3)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 486.1548999999998 0 6 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;32,33,31,34,29,28,30,35,27,36;46,45,47,44,48,43;1;54/E:;;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:55FeOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;;s43;s44;s45;s46;s43s47;s44;s45;s46;s47;s48;s1;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423060/Gau-48529.inp" -scrdir="/localscratch/423060/" chk=Fe_31a_9_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_31a_9_OH/Fe_31a_9_OH.com auto genera 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 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 55.9349393 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 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 (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= 22791 NPrTT= 125937 LenC2= 17294 LenP2D= 53051. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 637 RedAO= T EigKep= 5.49D-05 NBF= 637 NBsUse= 637 1.00D-06 EigRej= -1.00D+00 NBFU= 637 (5D, 7F) 19 20 21 22 23 24 25 26 37 38 39 40 41 42 49 50 51 52 53 55 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 28 29 30 31 32 33 34 35 44 45 46 47 48 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 16 54 6-31+g(d) 10 18 27 36 43 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 6 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 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 7 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 6 No pseudopotential on this center. 36 7 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 1 No pseudopotential on this center. 43 7 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 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 8 No pseudopotential on this center. 55 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 501 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 55 55 55 1.00e+00 60 F C26H20FeN5O3(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 0 486.1548999999998 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;32,33,31,34,29,28,30,35,27,36;46,45,47,44,48,43;1;54/E:;;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:55FeOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHHN2C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;;s43;s44;s45;s46;s43s47;s44;s45;s46;s47;s48;s1;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1693057 0.0789667 0.0695450 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= 633 633 636 636 636 MxSgAt= 55 MxSgA2= 55. 1 open 1 1 1 -1625.79153356331 -1625.79804386378 -0.006510300474 -1625.80640784538 -0.008363981605 -1625.53038818762 0.276019657763 -1625.78835674766 -0.257968560039 -1625.81697730139 -0.028620553732 -1625.81803013312 -0.001052831732 -1625.81811206225 -0.000081929122 -1625.81812681454 -0.000014752298 -1625.81813048286 -0.000003668315 -1625.81813173787 -0.000001255010 -1625.81813244559 -0.000000707724 -1625.81813261523 -0.000000169639 -1625.81813266732 -0.000000052085 -1625.81813268789 -0.000000020571 -1625.81813269430 -0.000000006410 -1625.81813269542 -0.000000001121 -1625.81813269568 -0.000000000263 -1625.81813269574 -0.000000000054 -1625.81813269571 0.000000000030 -1625.81813270 20 8.7643 1.562205008192e+03 -1.149137061548e+04 4.450029812528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1408926 IEndB= 1408926 NGot= 13421772800 MDV= 13420825751 LenX= 13420825751 LenY= 13420368099 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. 8.7643 alpha 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O O O O O O V V V V V -0.251183 -0.246941 -0.238086 -0.226913 -0.214325 -0.207242 -0.196797 -0.191108 -0.172108 -0.146741 -0.113608 -0.071111 -0.063980 -0.041116 -0.033720 2.576543 2.007859 1.207054 2.517414 3.125084 3.362980 1.480206 3.134990 1.662442 1.691549 1.657985 1.503937 1.571062 1.397595 1.611945 beta 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O V V V V V V V V V V -0.209593 -0.204011 -0.194004 -0.171958 -0.145199 -0.114819 -0.095603 -0.092605 -0.079646 -0.069554 -0.060247 -0.052138 -0.042639 -0.039922 -0.029513 2.383566 2.612548 1.472333 1.734520 1.804120 1.910940 5.098051 5.541858 5.838817 1.837701 2.269608 6.378454 4.102912 3.325182 1.599610 1.562205008192D+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 Fe O C C C C C C C N C C C C C O C N H H H H H H H H N C C C C C C C C N H H H H H H N C C C C C H H H H H O H 57 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 0.00002 0.13358 -0.00073 0.01192 -0.00006 0.00318 -0.00147 0.00653 0.01279 0.01235 0.00153 0.00153 -0.00026 0.00831 -0.00425 0.06960 -0.00397 0.13176 -0.00044 0.00041 -0.00037 0.00018 0.00062 0.00011 0.00014 -0.00031 0.09099 0.00214 0.00182 -0.00063 0.00034 -0.00037 0.00033 -0.00026 0.00293 0.00583 0.00030 0.00027 -0.00002 0.00004 0.00001 0.00004 0.07942 0.00020 0.00232 -0.00049 0.00201 -0.00069 0.00061 0.00022 0.00004 0.00027 0.00052 0.12098 0.00085 0.00056 -16.19561 -0.16463 2.67905 -0.01290 0.71593 -0.33073 1.46817 2.87664 0.79830 0.34329 0.34358 -0.05909 1.86906 -0.95542 -8.43830 -0.89285 8.51432 -0.39141 0.36778 -0.33152 0.16089 0.55848 0.09594 0.12653 -0.27884 5.88011 0.48150 0.40810 -0.14272 0.07585 -0.08281 0.07414 -0.05944 0.65956 0.37673 0.26518 0.24420 -0.02176 0.03318 0.00602 0.03673 5.13199 0.04437 0.52055 -0.11059 0.45258 -0.15588 0.54901 0.19416 0.03436 0.24074 0.46185 -14.66711 0.75826 0.00020 -5.77900 -0.05874 0.95595 -0.00460 0.25546 -0.11801 0.52388 1.02646 0.28485 0.12250 0.12260 -0.02108 0.66693 -0.34092 -3.01099 -0.31859 3.03812 -0.13966 0.13123 -0.11829 0.05741 0.19928 0.03423 0.04515 -0.09950 2.09817 0.17181 0.14562 -0.05093 0.02706 -0.02955 0.02645 -0.02121 0.23535 0.13443 0.09462 0.08714 -0.00776 0.01184 0.00215 0.01311 1.83122 0.01583 0.18575 -0.03946 0.16149 -0.05562 0.19590 0.06928 0.01226 0.08590 0.16480 -5.23359 0.27057 0.00019 -5.40227 -0.05491 0.89363 -0.00430 0.23881 -0.11032 0.48973 0.95954 0.26628 0.11451 0.11461 -0.01971 0.62345 -0.31869 -2.81471 -0.29782 2.84007 -0.13056 0.12268 -0.11058 0.05367 0.18629 0.03200 0.04220 -0.09301 1.96139 0.16061 0.13613 -0.04761 0.02530 -0.02762 0.02473 -0.01983 0.22001 0.12566 0.08845 0.08146 -0.00726 0.01107 0.00201 0.01225 1.71185 0.01480 0.17364 -0.03689 0.15096 -0.05199 0.18313 0.06476 0.01146 0.08030 0.15406 -4.89242 0.25293 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 0.082953 -0.345830 0.028746 -0.017278 0.005521 -0.007931 0.011825 0.013660 0.038788 0.014672 0.013027 -0.001111 0.002614 -0.011145 0.002892 -0.303392 0.022251 0.216795 -0.006298 -0.000228 0.002973 0.006860 0.011246 0.003769 -0.000178 -0.005226 0.159087 0.014948 0.009864 0.010743 0.003930 0.004871 0.004083 0.009106 0.018446 0.051193 0.000058 0.003596 0.003069 0.002343 0.003024 0.007156 -0.101858 -0.016118 -0.007842 -0.006128 -0.007675 -0.015536 -0.005808 -0.003401 -0.002973 -0.003372 -0.007473 -0.548546 0.066260 -0.040476 0.396689 0.017270 0.010417 0.006379 -0.010491 0.001669 -0.014796 -0.023970 -0.013944 -0.003527 -0.003773 0.003453 0.010162 0.031084 0.522581 0.023154 -0.115147 0.015208 0.003390 -0.000666 -0.002382 -0.005387 -0.000658 0.003331 0.011897 -0.079348 -0.013929 -0.005408 -0.006562 -0.001690 -0.003039 -0.001798 -0.005129 -0.009017 -0.028037 -0.006663 -0.002713 -0.001674 -0.001207 -0.001549 -0.003894 -0.082377 -0.006973 -0.004607 -0.005330 -0.008389 -0.022316 0.001272 -0.001438 -0.002482 -0.004696 -0.017027 0.161445 -0.063341 -0.042477 -0.050859 -0.046016 0.006861 -0.011901 0.018422 -0.013494 0.001136 -0.014818 -0.000728 -0.009499 0.004883 -0.006067 0.000983 -0.033975 -0.219188 -0.045405 -0.101648 -0.008910 -0.003162 -0.002306 -0.004477 -0.005859 -0.003112 -0.003153 -0.006670 -0.079739 -0.001020 -0.004456 -0.004180 -0.002240 -0.001832 -0.002286 -0.003977 -0.009429 -0.023157 0.006605 -0.000883 -0.001395 -0.001136 -0.001476 -0.003263 0.184235 0.023090 0.012449 0.011459 0.016064 0.037852 0.004536 0.004839 0.005455 0.008068 0.024500 0.387102 -0.002919 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 -0.187435 0.072101 -0.044314 -0.015147 -0.008034 -0.005590 -0.007392 -0.013547 -0.012828 0.010524 0.013612 0.007288 0.006936 0.014669 0.031791 -0.151309 0.032060 0.140785 -0.003758 -0.003560 -0.004459 -0.003790 0.000953 0.004320 0.003941 0.003077 0.045021 0.015743 0.005296 0.001962 0.000933 0.000124 -0.000532 -0.001784 0.000245 -0.000605 0.014240 0.003555 0.001063 0.000102 -0.000683 -0.003014 0.010486 -0.012635 -0.000662 -0.002111 0.001159 -0.005959 -0.018047 -0.002096 -0.000109 -0.000393 -0.008421 0.347083 -0.037703 0.057030 0.025847 -0.005668 -0.001329 -0.001120 -0.000991 -0.002081 -0.004972 -0.003833 0.000531 -0.001074 0.001188 0.000221 0.000374 -0.002808 0.005322 -0.002530 -0.006445 -0.000671 -0.000426 -0.000489 -0.000640 -0.001487 -0.000460 -0.000095 -0.000013 0.062933 0.023207 0.007876 0.003211 0.001397 0.000316 -0.000729 -0.002156 0.000532 -0.005306 0.020891 0.005158 0.001577 0.000193 -0.000907 -0.003913 -0.002532 0.014658 0.003832 -0.000631 -0.003838 -0.020401 0.019778 0.003435 -0.000137 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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) GINC-N142 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Fe_31a_9_OH/Fe_31a_9_OH.com auto generated 0 6 Version=ES64L-G09RevE.01 State=6-A HF=-1625.8181327 S2=8.764316 S2-1=0. 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