Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 150 C1[X(C25H18MnN3O5)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 477.22264899999976 0 5 AuxInfo=1/1/N:24,25,23,26,21,20,28,22,27,19;41,42,40,43,38,37,45,39,44,36;7,6,8,5,9,3,10,13,2,4,11,12;1;17/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;;/rA:52MnO1C3O1C3C3C3C3C3C3O1O1NHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s23;s24;s25;s22s26;s19s27;s20;s21;s23;s24;s25;s26;s28;s1;s36;s37;s38;s39;s40;s41;s42;s39s43;s36s44;s37;s38;s40;s41;s42;s43;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418328/Gau-18381.inp" -scrdir="/localscratch/418328/" chk=Mn_3a1_28_OH_HSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 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=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Mn_3a1_28_OH/Mn_3a1_28_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 55 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 16 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 54.9380463 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 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 (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= 20706 NPrTT= 115623 LenC2= 15602 LenP2D= 48803. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 613 RedAO= T EigKep= 1.64D-04 NBF= 613 NBsUse= 613 1.00D-06 EigRej= -1.00D+00 NBFU= 613 (5D, 7F) 14 15 16 18 29 30 31 32 33 34 35 46 47 48 49 50 51 52 6-31g(d,p) 3 5 6 7 8 9 10 20 21 22 23 24 25 26 27 28 37 38 39 40 41 42 43 44 45 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 11 12 17 6-31+g(d) 13 19 36 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 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 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 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 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 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. 0.10000e-02 0.10000e-05 F 1 480 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 52 52 52 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C25H18MnN3O5(5) 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 0 477.22264899999976 AuxInfo=1/1/N:24,25,23,26,21,20,28,22,27,19;41,42,40,43,38,37,45,39,44,36;7,6,8,5,9,3,10,13,2,4,11,12;1;17/E:;;(2,3)(4,5)(6,7)(9,10,11,12);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10.1,11.1,12.1;;/rA:52MnO1C3O1C3C3C3C3C3C3O1O1NHHHOHNC3C3C3C3C3C3C3C3C3HHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s3;s5;s6;s7;s8;s9;s10;s10;s1s5s9;s6;s7;s8;s1;s17;s1;s19;s20;s21;s22;s23;s24;s25;s22s26;s19s27;s20;s21;s23;s24;s25;s26;s28;s1;s36;s37;s38;s39;s40;s41;s42;s39s43;s36s44;s37;s38;s40;s41;s42;s43;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1938716 0.0761825 0.0669704 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 620 620 624 624 MxSgAt= 52 MxSgA2= 52. 1 open 1 1 1 -1607.95010750037 -1607.95857946793 -0.008471967558 -1607.94902274829 0.009556719639 -1607.96164548313 -0.012622734844 -1607.96688937987 -0.005243896738 -1607.96805533120 -0.001165951330 -1607.96806634779 -0.000011016596 -1607.96806860991 -0.000002262113 -1607.96806899657 -0.000000386660 -1607.96806902917 -0.000000032604 -1607.96806904175 -0.000000012578 -1607.96806904423 -0.000000002486 -1607.96806904483 -0.000000000598 -1607.96806904496 -0.000000000129 -1607.96806904499 -0.000000000029 -1607.96806904500 -0.000000000015 -1607.96806905 16 6.0509 1.550165538100e+03 -1.103523073696e+04 4.230792111145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1308211 IEndB= 1308211 NGot= 13421772800 MDV= 13420893266 LenX= 13420893266 LenY= 13420468814 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. 6.0509 alpha 116 117 118 119 120 121 122 123 124 125 126 127 128 129 O O O O O O O O O V V V V V -0.254672 -0.254153 -0.251902 -0.248278 -0.237034 -0.224738 -0.220154 -0.218704 -0.196388 -0.138762 -0.096636 -0.091084 -0.089110 -0.086283 1.936526 2.491029 2.035258 2.338311 2.437860 3.749470 1.325986 1.371207 4.759231 5.390903 1.819747 1.485826 1.523340 1.589101 beta 116 117 118 119 120 121 122 123 124 125 126 127 128 129 O O O O O V V V V V V V V V -0.252821 -0.242832 -0.234951 -0.220084 -0.218891 -0.134338 -0.118290 -0.103099 -0.091078 -0.090167 -0.085806 -0.082278 -0.071668 -0.064822 1.545273 2.373186 2.356419 1.222125 1.254378 4.537101 5.308228 5.752459 1.665251 2.015607 1.766311 2.432572 6.043721 5.862222 1.550165538100D+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 Mn O C O C C C C C C O O N H H H O H N C C C C C C C C C H H H H H H H N C C C C C C C C C H H H H H H H 55 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 17 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 0.00000 0.00460 -0.00364 0.06652 0.00101 -0.00299 0.00316 -0.00297 0.00101 -0.00277 0.06167 0.00465 -0.03351 -0.00000 -0.00042 0.00006 0.01731 0.00633 -0.01253 0.00192 -0.00123 0.00119 -0.00070 0.00103 -0.00059 0.00090 -0.00057 0.00487 -0.00011 -0.00006 0.00005 -0.00012 0.00002 -0.00009 -0.00047 -0.01931 0.00234 -0.00146 0.00130 -0.00077 0.00112 -0.00064 0.00092 -0.00083 0.00488 -0.00014 -0.00006 0.00006 -0.00013 0.00002 -0.00010 -0.00039 0.00011 -0.69716 -1.02283 -10.08100 0.28427 -0.84081 0.88942 -0.83405 0.28465 -0.77812 -9.34661 -0.70496 -2.70658 -0.00128 -0.46864 0.06519 -2.62360 7.07129 -1.01215 0.53874 -0.34530 0.33399 -0.19788 0.28893 -0.16481 0.25429 -0.15948 1.36874 -0.12050 -0.06954 0.05670 -0.13529 0.02359 -0.10278 -0.52775 -1.55984 0.65841 -0.40973 0.36438 -0.21526 0.31389 -0.18007 0.25861 -0.23289 1.37113 -0.15152 -0.06949 0.06372 -0.14659 0.02025 -0.10705 -0.44083 0.00004 -0.24877 -0.36497 -3.59715 0.10143 -0.30002 0.31737 -0.29761 0.10157 -0.27765 -3.33510 -0.25155 -0.96577 -0.00046 -0.16722 0.02326 -0.93617 2.52321 -0.36116 0.19224 -0.12321 0.11918 -0.07061 0.10310 -0.05881 0.09074 -0.05691 0.48840 -0.04300 -0.02481 0.02023 -0.04827 0.00842 -0.03668 -0.18832 -0.55659 0.23494 -0.14620 0.13002 -0.07681 0.11200 -0.06425 0.09228 -0.08310 0.48925 -0.05407 -0.02480 0.02274 -0.05231 0.00723 -0.03820 -0.15730 0.00004 -0.23255 -0.34118 -3.36266 0.09482 -0.28047 0.29668 -0.27821 0.09495 -0.25955 -3.11769 -0.23515 -0.90282 -0.00043 -0.15632 0.02174 -0.87514 2.35873 -0.33762 0.17971 -0.11518 0.11141 -0.06600 0.09638 -0.05497 0.08482 -0.05320 0.45656 -0.04019 -0.02320 0.01891 -0.04513 0.00787 -0.03429 -0.17604 -0.52031 0.21962 -0.13667 0.12155 -0.07180 0.10470 -0.06007 0.08626 -0.07769 0.45736 -0.05054 -0.02318 0.02126 -0.04890 0.00676 -0.03571 -0.14704 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 -0.064500 -0.004753 -0.027143 -0.135454 -0.006938 -0.011503 0.009933 -0.011123 -0.007832 -0.025812 -0.122049 0.004792 -0.046151 -0.004373 -0.002824 -0.004363 0.103587 -0.026187 0.075986 0.026393 0.012072 0.006867 0.005739 0.000322 0.003979 0.001993 0.011527 0.024391 0.015234 0.006650 0.003387 0.002367 0.001737 0.002272 0.009849 0.069295 0.026892 0.012376 0.006562 0.005916 0.000084 0.004030 0.001817 0.011210 0.023507 0.015961 0.006758 0.003403 0.002404 0.001738 0.002249 0.009280 -0.425602 -0.016401 -0.015354 -0.060759 -0.009614 0.003033 -0.002925 0.011699 0.026905 0.041914 0.062361 0.020919 0.034303 -0.000703 0.002760 0.007467 -0.271498 0.007582 -0.031855 -0.012234 -0.003369 -0.006750 -0.001226 -0.003863 -0.000100 -0.002624 -0.003889 -0.016885 0.001638 -0.002765 -0.001651 -0.001285 -0.000436 0.000969 0.009494 -0.027976 -0.013121 -0.003414 -0.006557 -0.001250 -0.003765 -0.000187 -0.002553 -0.003839 -0.017041 0.000534 -0.002906 -0.001663 -0.001306 -0.000464 0.000821 0.008685 0.490102 0.021154 0.042497 0.196213 0.016552 0.008470 -0.007007 -0.000576 -0.019073 -0.016102 0.059688 -0.025712 0.011848 0.005076 0.000064 -0.003104 0.167910 0.018605 -0.044131 -0.014159 -0.008703 -0.000117 -0.004514 0.003540 -0.003878 0.000631 -0.007639 -0.007506 -0.016872 -0.003885 -0.001735 -0.001082 -0.001301 -0.003241 -0.019343 -0.041319 -0.013771 -0.008961 -0.000005 -0.004665 0.003680 -0.003843 0.000736 -0.007371 -0.006467 -0.016494 -0.003852 -0.001739 -0.001098 -0.001274 -0.003070 -0.017965 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 -0.047098 -0.000594 -0.000152 0.000083 0.000245 -0.000048 -0.000083 -0.000111 -0.000491 0.000013 0.000827 0.000375 -0.000922 -0.000042 -0.000059 -0.000053 0.154081 0.029104 -0.001135 0.016184 0.003838 -0.000841 -0.000477 -0.001175 -0.002028 -0.004423 -0.005792 -0.022898 0.025312 0.003536 0.000146 -0.000806 -0.001626 -0.005054 -0.032566 0.004457 -0.015633 -0.003823 0.000789 0.000508 0.001143 0.001969 0.004252 0.005707 0.022331 -0.025395 -0.003430 -0.000118 0.000797 0.001582 0.004914 0.031096 0.040111 -0.000774 -0.000500 0.000290 -0.000823 -0.000108 0.000196 -0.000087 -0.000252 0.000158 -0.001227 0.001268 -0.000468 -0.000063 -0.000034 -0.000021 -0.168590 0.026477 0.001699 -0.001737 -0.000518 0.000492 0.000461 0.000299 0.000721 0.001075 0.003118 0.008089 -0.006135 -0.000713 0.000106 0.000325 0.000563 0.001652 0.010385 0.004438 0.003460 0.000498 -0.000602 -0.000363 -0.000396 -0.000782 -0.001254 -0.002726 -0.007542 0.008397 0.001035 -0.000038 -0.000330 -0.000606 -0.001831 -0.011527 -1.369621 0.017616 0.007876 -0.212552 0.022457 0.007196 0.007453 0.004780 0.011491 -0.008148 -0.232766 0.003972 0.036668 0.005541 0.004993 0.003231 -0.212376 0.051805 -0.006064 0.001293 -0.001686 0.002144 -0.001106 0.002225 -0.001269 0.001342 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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) GINC-N119 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_3a1_28_OH/Mn_3a1_28_OH.com auto generated 0 5 Version=ES64L-G09RevE.01 State=5-A HF=-1607.968069 S2=6.050948 S2-1=0. S2A=6.000199 RMSD=7.295e-09 Dipole=-0.7216852,-0.8147882,0.3010054 Quadrupole=61.5921913,-11.1503897,-50.4418016,2.1229717,3.1483014,24.555273 PG=C01 [X(C25H18Mn1N3O5)] 0 0.003878 -0.145128 -0.673576 0 -0.014261 -0.37449 3.592782 0 -0.007771 -0.119733 2.364397 0 0.002138 -0.980438 1.41441 0 -0.011644 1.325028 1.91446 0 -0.020356 2.411659 2.788343 0 -0.022225 3.703351 2.257908 0 -0.015165 3.877482 0.872348 0 -0.006654 2.748403 0.054376 0 0.003745 2.798315 -1.460459 0 0.011962 1.647625 -2.035445 0 0.004288 3.910797 -2.035503 0 -0.005314 1.508111 0.580322 0 -0.025247 2.234875 3.8572 0 -0.028758 4.564608 2.917237 0 -0.015815 4.863012 0.422582 0 0.051732 -1.713279 -1.632666 0 -0.688945 -1.749868 -2.262863 0 2.123984 -0.190805 -0.595489 0 2.939878 0.870034 -0.897583 0 4.308246 0.781905 -0.829389 0 4.923406 -0.436918 -0.440701 0 6.328464 -0.612887 -0.35141 0 6.845184 -1.835871 0.027659 0 5.992149 -2.928988 0.332917 0 4.62283 -2.788469 0.257705 0 4.065213 -1.540134 -0.130248 0 2.668176 -1.347761 -0.227055 0 2.446741 1.782139 -1.204757 0 4.915044 1.646017 -1.07851 0 6.982458 0.221399 -0.585535 0 7.920532 -1.969635 0.094051 0 6.427244 -3.878872 0.626365 0 3.958983 -3.616258 0.488014 0 1.987316 -2.161958 -0.002615 0 -2.108122 -0.2207 -0.620204 0 -2.918644 0.822395 -0.994139 0 -4.287534 0.74018 -0.935868 0 -4.909558 -0.453537 -0.485157 0 -6.315833 -0.622549 -0.404669 0 -6.83958 -1.821962 0.035235 0 -5.9926 -2.897113 0.412525 0 -4.622173 -2.76245 0.348407 0 -4.057311 -1.538314 -0.101427 0 -2.658848 -1.354732 -0.191324 0 -2.417934 1.713221 -1.348064 0 -4.889551 1.589607 -1.240773 0 -6.965009 0.19811 -0.693804 0 -7.915934 -1.950765 0.094357 0 -6.433225 -3.828634 0.752716 0 -3.963012 -3.5767 0.633686 0 -1.980908 -2.154091 0.087979