Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 153 C1[X(C24H19MnN4O5)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 479.21864899999974 0 5 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1;51,52/E:(18,19);2*(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;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:53MnO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOOH/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;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;s1;s51;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423030/Gau-43075.inp" -scrdir="/localscratch/423030/" chk=Mn_31a_18_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/Mn_31a_18_OOH/Mn_31a_18_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 55 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 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 16 1 54.9380463 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 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 5 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 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 (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= 21528 NPrTT= 118521 LenC2= 17261 LenP2D= 53146. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 622 RedAO= T EigKep= 1.51D-04 NBF= 622 NBsUse= 622 1.00D-06 EigRej= -1.00D+00 NBFU= 622 (5D, 7F) 21 22 23 24 25 26 27 28 35 36 37 38 39 46 47 48 49 50 53 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 30 31 32 33 34 41 42 43 44 45 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 4 18 51 52 6-31+g(d) 10 19 29 40 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 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 1 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 7 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 8 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 486 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 53 53 53 1.00e+00 60 F C24H19MnN4O5(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 0 479.21864899999974 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;32,31,33,30,34,29;43,42,44,41,45,40;1;51,52/E:(18,19);2*(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;1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:53MnO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHN2C3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOOH/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;s29s33;s30;s31;s32;s33;s34;s1;s40;s41;s42;s43;s40s44;s41;s42;s43;s44;s45;s1;s51;s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1478706 0.1190489 0.0913694 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= 636 638 642 643 643 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -1625.16083616822 -1625.16688369563 -0.006047527404 -1625.17987665706 -0.012992961430 -1625.18043458609 -0.000557929030 -1625.18777108395 -0.007336497860 -1625.18794716564 -0.000176081695 -1625.18800622106 -0.000059055413 -1625.18802009597 -0.000013874911 -1625.18802718841 -0.000007092446 -1625.18802993826 -0.000002749849 -1625.18803045975 -0.000000521490 -1625.18803058886 -0.000000129108 -1625.18803061077 -0.000000021907 -1625.18803061331 -0.000000002543 -1625.18803061409 -0.000000000782 -1625.18803061428 -0.000000000189 -1625.18803061437 -0.000000000088 -1625.18803061437 -0.000000000004 -1625.18803061 18 6.1681 1.567007742506e+03 -1.151919706223e+04 4.459856927259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1344037 IEndB= 1344037 NGot= 13421772800 MDV= 13420869248 LenX= 13420869248 LenY= 13420432988 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. 6.1681 alpha 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O V V V V V -0.225220 -0.220917 -0.218787 -0.212401 -0.208015 -0.204778 -0.191654 -0.180410 -0.171800 -0.103803 -0.075369 -0.072373 -0.053979 -0.052715 3.105989 3.342436 2.248107 2.931543 1.486961 2.025356 3.011088 2.114265 3.557738 4.968457 1.617671 1.585642 1.390586 1.600367 beta 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O V V V V V V V V V -0.217080 -0.208649 -0.204317 -0.186828 -0.181163 -0.085232 -0.075339 -0.060372 -0.053779 -0.048364 -0.040582 -0.033569 -0.031552 -0.013753 2.065484 1.392497 1.833545 2.404939 1.632744 2.106301 1.821680 2.505167 1.404816 1.442754 3.980174 4.427815 5.177604 1.821476 1.567007742506D+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 Mn 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 H H H H H N C C C C C H H H H H O O H 55 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 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 17 1 0.00002 0.00295 0.00586 0.06601 0.00168 0.00021 0.00027 0.00024 0.00189 0.00816 0.00654 0.00205 -0.00073 0.00147 -0.00053 0.00363 0.00420 0.06817 0.10106 0.00094 -0.00002 -0.00002 0.00018 0.00045 0.00011 -0.00017 0.00007 -0.00013 0.04679 0.00161 0.00104 0.00073 0.00075 0.00117 0.00035 0.00018 -0.00010 0.00020 0.00033 -0.01191 0.00227 -0.00116 0.00146 -0.00106 0.00240 -0.00021 0.00002 -0.00018 0.00008 -0.00027 0.02211 -0.00890 0.00180 0.00675 -0.44771 1.64768 -10.00364 0.47261 0.05942 0.07665 0.06819 0.53126 0.65918 1.83922 0.57658 -0.20446 0.41430 -0.14848 1.02080 1.18001 -10.33165 8.16293 0.26494 -0.01806 -0.02615 0.19861 0.50021 0.12294 -0.19072 0.07721 -0.14665 3.77982 0.45368 0.29135 0.20639 0.21129 0.32980 0.38696 0.20414 -0.11097 0.22352 0.37039 -0.96184 0.63793 -0.32485 0.40916 -0.29813 0.67505 -0.23947 0.02618 -0.19648 0.08870 -0.30328 -3.35048 1.34952 2.01028 0.00241 -0.15976 0.58793 -3.56955 0.16864 0.02120 0.02735 0.02433 0.18957 0.23521 0.65628 0.20574 -0.07296 0.14783 -0.05298 0.36425 0.42106 -3.68659 2.91273 0.09454 -0.00645 -0.00933 0.07087 0.17849 0.04387 -0.06805 0.02755 -0.05233 1.34873 0.16188 0.10396 0.07364 0.07539 0.11768 0.13808 0.07284 -0.03960 0.07976 0.13216 -0.34321 0.22763 -0.11592 0.14600 -0.10638 0.24088 -0.08545 0.00934 -0.07011 0.03165 -0.10822 -1.19554 0.48154 0.71732 0.00225 -0.14934 0.54961 -3.33686 0.15764 0.01982 0.02557 0.02275 0.17721 0.21988 0.61350 0.19233 -0.06820 0.13820 -0.04953 0.34050 0.39361 -3.44627 2.72286 0.08837 -0.00603 -0.00872 0.06625 0.16685 0.04101 -0.06362 0.02576 -0.04892 1.26081 0.15133 0.09718 0.06884 0.07048 0.11001 0.12907 0.06810 -0.03702 0.07456 0.12355 -0.32083 0.21279 -0.10836 0.13648 -0.09945 0.22517 -0.07988 0.00873 -0.06554 0.02959 -0.10116 -1.11760 0.45015 0.67056 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 0.993889 -0.049386 -0.010114 -0.046326 0.006348 0.002443 0.002489 0.005826 0.014763 0.015676 0.029225 0.005582 0.004483 -0.003928 -0.000091 -0.010237 -0.002224 -0.061184 0.191026 0.028378 -0.000026 0.001819 0.003997 0.008185 0.003534 0.000156 -0.001587 -0.006409 0.148141 0.024240 0.013468 0.007461 0.014501 0.028746 0.009950 0.005714 0.005518 0.006396 0.014968 -0.045908 -0.010196 -0.007322 -0.001526 -0.008477 -0.014900 -0.007216 -0.002980 -0.002921 -0.003974 -0.013444 0.655958 0.093757 -0.018845 0.262951 0.008791 0.030304 0.110351 0.004722 0.002220 -0.001046 -0.002207 -0.007731 -0.010202 -0.008782 -0.000398 0.004255 -0.001657 0.007379 0.009679 0.030970 0.091982 -0.108406 -0.004672 0.003296 0.000003 -0.001757 -0.003612 0.000105 0.001760 0.004009 0.012862 -0.072940 -0.013259 -0.007185 -0.002558 -0.008249 -0.014785 -0.008315 -0.003022 -0.002681 -0.003838 -0.014805 -0.031732 -0.001388 -0.001694 -0.002974 -0.006491 -0.019770 0.014204 0.000129 -0.002172 -0.004215 -0.015265 0.190497 0.234616 0.003030 -1.256840 0.040594 -0.020190 -0.064025 -0.011070 -0.004664 -0.001443 -0.003619 -0.007032 -0.005474 -0.020443 -0.005184 -0.008737 0.005585 -0.007288 0.000558 -0.028746 -0.030798 -0.082620 -0.023705 -0.003271 -0.001821 -0.002239 -0.004572 -0.003639 -0.001916 -0.002422 -0.006454 -0.075201 -0.010981 -0.006283 -0.004903 -0.006251 -0.013961 -0.001635 -0.002693 -0.002837 -0.002558 -0.000163 0.077640 0.011584 0.009016 0.004500 0.014968 0.034671 -0.006988 0.002851 0.005093 0.008189 0.028709 -0.846455 -0.328372 0.015815 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 -0.099514 0.014388 -0.022577 0.068383 -0.018431 -0.007251 -0.003977 -0.003419 -0.003567 0.000814 0.019596 0.017881 0.007788 0.004395 0.004076 0.005769 0.030540 -0.065979 -0.012165 -0.023511 -0.004667 -0.002690 -0.001548 0.002820 0.004817 0.003359 0.001967 -0.000366 0.013626 0.014209 0.004793 0.000608 -0.001514 -0.007794 0.016617 0.003139 0.000571 -0.001716 -0.013106 -0.012739 -0.004716 -0.005662 0.005792 -0.002927 0.005798 -0.023623 -0.002578 -0.000037 -0.000068 -0.005405 -0.185957 0.014447 0.012529 0.143516 0.031748 0.002128 0.008713 0.002836 0.001654 0.001017 0.001574 0.001489 0.002918 0.001995 -0.001076 0.001855 -0.003485 0.001089 -0.004110 0.004153 -0.043402 0.025075 0.007226 0.000809 0.000555 0.000501 0.000348 0.000722 0.000057 -0.000075 0.000287 -0.001800 -0.017315 -0.003250 -0.000172 0.004118 0.019256 -0.021812 -0.003516 0.000086 0.004009 0.026937 -0.007305 -0.015878 -0.003770 -0.002824 0.002069 0.006469 -0.015896 -0.003206 -0.000983 0.001832 0.018469 0.073781 0.042156 0.018569 -0.489914 -0.011193 -0.009044 -0.021736 -0.004627 -0.001314 -0.000188 -0.000773 -0.000521 0.000104 0.000022 0.000654 -0.000024 0.000693 -0.000930 -0.005201 -0.002975 -0.017328 0.003256 -0.004216 -0.001325 -0.000389 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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) GINC-N144 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Mn_31a_18_OOH/Mn_31a_18_OOH.com auto generated 0 5 Version=ES64L-G09RevE.01 State=5-A HF=-1625.1880306 S2=6.168129 S2-1=0. S2A=6.000945 RMSD=8.190e-09 Dipole=-1.4888581,3.141135,2.3692391 Quadrupole=36.0831858,-31.8373554,-4.2458304,-1.944044,2.7943469,2.4295541 PG=C01 [X(C24H19Mn1N4O5)] 0 -0.636189 -0.164771 -0.550075 0 0.101568 -4.29976 0.28385 0 0.402672 -3.08015 0.170655 0 -0.492267 -2.147147 0.164336 0 1.846211 -2.688221 0.082976 0 2.864063 -3.639329 0.242919 0 4.225033 -3.288984 0.229419 0 4.63912 -1.964701 0.063277 0 3.631259 -1.015207 -0.099765 0 3.664898 0.356757 -0.279788 0 2.37746 0.813394 -0.390715 0 2.017039 2.209985 -0.553039 0 2.990843 3.216776 -0.359775 0 2.689411 4.563546 -0.507506 0 1.380687 4.935929 -0.85715 0 0.402047 3.969933 -1.04779 0 0.679721 2.586938 -0.903897 0 -0.302605 1.726031 -1.132075 0 1.514422 -0.207674 -0.300587 0 2.259366 -1.354043 -0.104843 0 2.583398 -4.676159 0.394395 0 4.972054 -4.064953 0.361705 0 5.688347 -1.689644 0.065567 0 4.504265 0.919697 -0.348562 0 3.999576 2.937847 -0.069369 0 3.455675 5.314625 -0.347212 0 1.126269 5.985635 -0.974765 0 -0.611708 4.251105 -1.318732 0 -2.868847 -0.368044 -0.520202 0 -3.524705 -1.049246 0.44104 0 -4.913159 -1.150741 0.464103 0 -5.651919 -0.520693 -0.540173 0 -4.974146 0.190144 -1.53299 0 -3.58296 0.242641 -1.488039 0 -2.910143 -1.52156 1.199845 0 -5.398342 -1.712252 1.254523 0 -6.735293 -0.582826 -0.548855 0 -5.506572 0.695321 -2.330985 0 -3.010355 0.778555 -2.238253 0 -0.812678 0.468448 1.443924 0 -1.57892 1.548636 1.706866 0 -1.749794 2.035463 2.998625 0 -1.107044 1.386013 4.054915 0 -0.312385 0.271662 3.778826 0 -0.187709 -0.159357 2.461235 0 -2.053999 2.019591 0.853819 0 -2.375356 2.905088 3.164042 0 -1.222139 1.742586 5.07319 0 0.207191 -0.261945 4.566417 0 0.416823 -1.018134 2.197213 0 -0.600739 -0.491633 -2.402692 0 -1.035885 -1.824426 -2.742887 0 -2.003245 -1.716539 -2.824817