Gaussian 09 11-Jun-2019 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 198 C1[X(C30H25Mn2N6O5)] UTPSSh Gen SP #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) guess=read 634.2342979999999 3 7 AuxInfo=1/1/N:10,19,7,17,53,9,16,52,51,5,15,6,14,50,49,62,60,61;28,37,26,34,45,25,36,44,43,24,32,23,33,42,41,65,63,64;2;1;58,67;57;3;4/E:2*(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;(1,2);;;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;;;;;;/rA:68MnMnOOC3C3C3HC3C3HHHC3C3C3C3HC3HHHC3C3C3C3HC3HHHC3C3C3HC3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHO3OHNNNNNNHOH/rB:;s1s2;s1s2;;;s5;s5;s6;s7s9;s7;s9;s10;;;s14;s15;s15;s16s17;s16;s17;s19;;;s23;s24;s24;s25s26;s25;s26;s28;;;s32;s32;s33;s34s36;s34;s36;s37;s33;s23;s41;s42;s43s44;s43;s44;s45;s14;s6;s49;s50;s51s52;s51;s52;s53;s2;s1;s57;s2s14s15;s2s49s50;s2s5s6;s1s32s33;s1s41s42;s1s23s24;s57;s58;s67;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /home/support/apps/apps/gaussian/pgi/17.4/g09/l1.exe /tmp/Gau-140813.inp -scrdir=/tmp/ chk=tpssh-Mn-22-OOH-LS-freq.chk nprocshared=10 mem=20GB #p gen scrf=(smd,solvent=h2o) pseudo=read scf=xqc utpssh IOp(3/124=30) 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=-35,116=2,124=30/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 tpssh-Mn-22-OOH-LS-freq 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 60 61 62 63 64 65 66 67 68 55 55 16 16 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 1 1 1 12 12 12 12 1 12 1 1 1 12 12 12 1 12 12 1 1 1 12 12 12 12 12 1 1 1 12 12 12 12 12 1 1 1 16 16 1 14 14 14 14 14 14 1 16 1 54.9380463 54.9380463 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 15.9949146 1.0078250 5 5 0 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 1 1 1 0 0 0 0 1 0 1 1 1 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 1 1 0 0 0 0 0 1 1 1 0 0 1 2 2 2 2 2 2 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 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 /home/support/apps/apps/gaussian/pgi/17.4/g09/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= 36046 NPrTT= 195219 LenC2= 28215 LenP2D= 84455. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 801 RedAO= T NBF= 801 NBsUse= 801 1.00D-06 NBFU= 801 (5D, 7F) 1 2 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 5 6 7 9 10 14 15 16 17 19 23 24 25 26 28 32 33 34 36 37 41 42 43 44 45 49 50 51 52 53 6-31g(d) 8 11 12 13 18 20 21 22 27 29 30 31 35 38 39 40 46 47 48 54 55 56 59 66 68 6-31g(d,p) 3 4 57 58 67 6-31+g(d) 60 61 62 63 64 65 6-31+g(d) 0.10000e-02 0.10000e-05 F 2 625 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 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 3 8 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 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 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 1 No pseudopotential on this center. 19 6 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 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 1 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 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 6 No pseudopotential on this center. 37 6 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 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 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 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. 60 7 No pseudopotential on this center. 61 7 No pseudopotential on this center. 62 7 No pseudopotential on this center. 63 7 No pseudopotential on this center. 64 7 No pseudopotential on this center. 65 7 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 8 No pseudopotential on this center. 68 1 No pseudopotential on this center. Raffenetti 2 on 801 1491 852 160 154 6139.8961353649 801 A 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 68 68 68 7.50e-01 80 T PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 C30H25Mn2N6O5(3+,7) 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 0 0 0 0 0 0 0 0 0 634.2342979999999 AuxInfo=1/1/N:10,19,7,17,53,9,16,52,51,5,15,6,14,50,49,62,60,61;28,37,26,34,45,25,36,44,43,24,32,23,33,42,41,65,63,64;2;1;58,67;57;3;4/E:2*(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;(1,2);;;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;;;;;;/rA:68MnMnOOC3C3C3HC3C3HHHC3C3C3C3HC3HHHC3C3C3C3HC3HHHC3C3C3HC3C3HHHC3C3C3C3C3HHHC3C3C3C3C3HHHO3OHNNNNNNHOH/rB:;s1s2;s1s2;;;s5;s5;s6;s7s9;s7;s9;s10;;;s14;s15;s15;s16s17;s16;s17;s19;;;s23;s24;s24;s25s26;s25;s26;s28;;;s32;s32;s33;s34s36;s34;s36;s37;s33;s23;s41;s42;s43s44;s43;s44;s45;s14;s6;s49;s50;s51s52;s51;s52;s53;s2;s1;s57;s2s14s15;s2s49s50;s2s5s6;s1s32s33;s1s41s42;s1s23s24;s57;s58;s67;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1062124 0.0900831 0.0585273 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 4446 NPtTot= 576188 NUsed= 608207 NTot= 608239 NSgBfM= 813 813 813 813 813 NAtAll= 68 68. 1 Alpha Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) open 1 1 1 -2070.66405061269 -2070.66405061258 0.000000000116 -2070.66405061259 -0.000000000015 -2070.66405061 3 0.3319e-08 2.0564 12.1204 1.960108338777e+03 -1.698772313163e+04 6.817161976682e+03 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 607582 words used for storage of precomputed grid. IEnd= 2805669 IEndB= 2805669 NGot= 2684354560 MDV= 2682279872 LenX= 2682279872 LenY= 2681553116 Fock matrices will be formed incrementally for 20 cycles. 12.1204 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 60 61 62 63 64 65 66 67 68 Mn Mn O O C C C H C C H H H C C C C H C H H H C C C C H C H H H C C C H C C H H H C C C C C H H H C C C C C H H H O O H N N N N N N H O H 55 55 17 17 13 13 13 1 13 13 1 1 1 13 13 13 13 1 13 1 1 1 13 13 13 13 1 13 1 1 1 13 13 13 1 13 13 1 1 1 13 13 13 13 13 1 1 1 13 13 13 13 13 1 1 1 17 17 1 14 14 14 14 14 14 1 17 1 0.00002 0.00002 0.06609 0.05179 0.00194 -0.00010 -0.00149 -0.00069 -0.00098 0.00151 0.00018 -0.00037 -0.00021 -0.00021 0.00244 -0.00086 -0.00096 -0.00058 0.00128 -0.00035 0.00014 -0.00019 -0.00056 0.00402 -0.00091 -0.00005 -0.00044 0.00121 -0.00041 0.00012 -0.00016 0.00320 -0.00021 -0.00146 -0.00098 -0.00111 0.00154 0.00016 -0.00046 -0.00021 0.00094 0.00115 -0.00135 -0.00104 0.00139 -0.00019 -0.00009 -0.00019 0.00141 0.00112 -0.00107 -0.00110 0.00139 -0.00010 -0.00013 -0.00019 0.00004 0.04264 0.00062 -0.01021 -0.02765 -0.01217 -0.02137 -0.02612 -0.01034 0.00055 0.00107 0.00170 0.00364 0.00327 -6.67706 -5.23219 0.36306 -0.01870 -0.27888 -0.51563 -0.18408 0.28201 0.13045 -0.27655 -0.15921 -0.04006 0.45738 -0.16198 -0.17960 -0.42929 0.23979 -0.25852 0.10324 -0.13946 -0.10546 0.75388 -0.17010 -0.01026 -0.32448 0.22691 -0.30552 0.09309 -0.12043 0.60018 -0.03928 -0.27307 -0.72773 -0.20797 0.28864 0.12263 -0.33990 -0.16015 0.17548 0.21637 -0.25348 -0.19540 0.25978 -0.13924 -0.07031 -0.13976 0.26347 0.21058 -0.19989 -0.20625 0.26017 -0.07118 -0.10007 -0.13971 -0.00425 -4.30823 0.46433 -0.54992 -1.48902 -0.65538 -1.15058 -1.40673 -0.55657 0.40882 -0.10788 1.26992 0.00130 0.00117 -2.38254 -1.86697 0.12955 -0.00667 -0.09951 -0.18399 -0.06568 0.10063 0.04655 -0.09868 -0.05681 -0.01430 0.16320 -0.05780 -0.06409 -0.15318 0.08556 -0.09225 0.03684 -0.04976 -0.03763 0.26900 -0.06070 -0.00366 -0.11578 0.08097 -0.10902 0.03322 -0.04297 0.21416 -0.01402 -0.09744 -0.25967 -0.07421 0.10299 0.04376 -0.12128 -0.05714 0.06262 0.07721 -0.09045 -0.06972 0.09270 -0.04968 -0.02509 -0.04987 0.09401 0.07514 -0.07133 -0.07360 0.09284 -0.02540 -0.03571 -0.04985 -0.00152 -1.53728 0.16568 -0.19623 -0.53132 -0.23386 -0.41056 -0.50196 -0.19860 0.14588 -0.03849 0.45314 0.00121 0.00109 -2.22723 -1.74527 0.12110 -0.00624 -0.09302 -0.17199 -0.06140 0.09407 0.04351 -0.09225 -0.05311 -0.01336 0.15256 -0.05403 -0.05991 -0.14319 0.07999 -0.08623 0.03444 -0.04652 -0.03518 0.25147 -0.05674 -0.00342 -0.10824 0.07569 -0.10191 0.03105 -0.04017 0.20020 -0.01310 -0.09108 -0.24274 -0.06937 0.09628 0.04090 -0.11338 -0.05342 0.05853 0.07217 -0.08455 -0.06518 0.08665 -0.04644 -0.02345 -0.04662 0.08789 0.07024 -0.06668 -0.06880 0.08678 -0.02374 -0.03338 -0.04660 -0.00142 -1.43707 0.15488 -0.18344 -0.49668 -0.21861 -0.38379 -0.46923 -0.18565 0.13637 -0.03599 0.42360 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 60 61 62 63 64 65 66 67 68 -0.155511 -0.035882 -0.627848 -0.396433 -0.017189 0.000234 -0.005512 -0.014780 0.000524 -0.004780 -0.004823 0.000769 -0.002437 0.007268 -0.017078 0.002511 -0.004883 -0.015940 -0.003556 0.002306 -0.004449 -0.001504 0.004383 -0.018482 0.002020 -0.006017 -0.015678 -0.003545 0.002063 -0.004574 -0.001669 -0.018083 -0.001466 -0.005917 -0.014444 0.000645 -0.004569 -0.004945 0.000705 -0.002494 0.021258 0.024723 0.008835 0.009570 0.007351 0.005235 0.006026 0.005425 0.027850 0.023499 0.010424 0.009675 0.006998 0.006262 0.005217 0.005656 -0.002551 0.136814 -0.006650 -0.021485 0.044764 -0.022065 -0.016275 0.041900 -0.022115 -0.001991 0.006856 -0.010612 0.122141 0.005282 0.941420 0.999588 0.021887 0.015834 0.011651 0.019287 0.006409 0.004902 0.007967 0.003752 0.005726 0.009259 0.027114 0.004285 0.012326 0.026135 0.004026 0.001872 0.008636 0.004910 0.011140 0.029657 0.004075 0.013620 0.025244 0.004251 0.002062 0.008739 0.005121 0.025721 0.016823 0.012702 0.021442 0.006142 0.004947 0.008586 0.003752 0.005965 -0.013257 -0.015373 -0.003864 -0.005853 -0.010428 -0.002001 -0.003060 -0.003865 -0.017001 -0.011705 -0.005848 -0.004255 -0.010459 -0.003113 -0.001693 -0.003800 -0.050728 0.124554 -0.020190 0.050198 -0.015037 0.049034 0.036337 -0.014426 0.054378 -0.019334 -0.007688 -0.007728 0.033370 0.030599 -0.313572 -0.603155 -0.004698 -0.016069 -0.006139 -0.004507 -0.006934 -0.000122 -0.003144 -0.004521 -0.003290 -0.016526 -0.010036 -0.006796 -0.007443 -0.010195 -0.000471 -0.004178 -0.004186 -0.003405 -0.015522 -0.011175 -0.006095 -0.007603 -0.009566 -0.000705 -0.004125 -0.004165 -0.003452 -0.007638 -0.015357 -0.006785 -0.006997 -0.006788 -0.000377 -0.003642 -0.004457 -0.003471 -0.008001 -0.009350 -0.004971 -0.003717 0.003076 -0.003234 -0.002966 -0.001560 -0.010849 -0.011795 -0.004576 -0.005419 0.003461 -0.003150 -0.003524 -0.001857 0.053279 -0.261368 0.026839 -0.028713 -0.029728 -0.026969 -0.020062 -0.027474 -0.032263 0.021325 0.000831 0.018340 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 60 61 62 63 64 65 66 67 68 0.017541 -0.028128 -0.044889 0.104507 0.000940 -0.026119 -0.002456 0.009808 -0.009037 -0.003823 -0.000251 -0.006710 -0.003315 0.027840 0.005037 0.009405 0.004563 -0.005617 0.005678 0.006708 0.001791 0.004151 -0.027369 -0.004854 -0.009170 -0.004467 0.007122 -0.005580 -0.006781 -0.001510 -0.004082 -0.002443 0.025609 0.001790 -0.010871 0.008853 0.004380 0.000212 0.006787 0.003355 0.020558 -0.016979 0.005593 -0.003939 0.000754 0.005273 -0.004231 0.000628 0.017483 -0.022527 0.003665 -0.005867 -0.000940 0.004000 -0.005310 -0.000743 -0.004659 0.442117 -0.009943 0.015984 -0.003327 -0.006273 0.000797 0.000813 -0.015683 0.011590 0.011963 0.005113 -0.044806 -0.129226 -0.059060 0.159758 -0.004004 -0.007134 0.000086 0.003142 -0.000044 -0.006951 -0.000477 0.000368 -0.000913 -0.003146 -0.006224 0.000814 -0.000355 -0.000219 -0.005477 0.001349 -0.000813 -0.000475 -0.002312 -0.007168 0.000451 -0.000540 0.000544 -0.005717 0.001506 -0.000696 -0.000438 -0.005000 -0.005484 0.000345 0.002661 0.000404 -0.007052 -0.000473 0.000737 -0.000741 0.008934 0.012176 0.004864 0.004977 -0.001101 0.003390 0.003909 0.003584 0.008484 0.005616 0.004613 0.003581 -0.001642 0.003603 0.002905 0.003235 -0.004098 0.203718 -0.030415 -0.002790 0.015938 -0.003158 -0.003529 0.015720 -0.002983 -0.032525 0.102492 -0.010434 0.030475 -0.027084 0.087118 0.047300 0.022176 -0.000943 0.007052 0.028314 0.001308 -0.000133 0.005357 -0.000744 0.001414 0.004776 -0.017917 0.000134 -0.004518 -0.023446 0.001139 0.001535 -0.003640 -0.000218 -0.006732 0.017352 -0.000577 0.003600 0.023850 -0.001183 -0.001773 0.003761 0.000125 -0.019197 0.004546 -0.005290 -0.027905 -0.000417 -0.000005 -0.004859 0.001292 -0.000870 0.008892 -0.008129 0.002275 -0.001872 0.000613 0.001932 -0.001626 0.000297 0.004576 -0.005725 0.001610 -0.002055 -0.000674 0.001433 -0.001746 -0.000308 -0.007427 -0.067751 0.018089 -0.001082 0.000198 0.010169 -0.006628 -0.001349 0.004292 -0.017824 -0.096492 -0.019372 0.9699 -0.0828 0.2288 -0.243 -0.279 0.929 0.0131 0.9567 0.2907 -0.1676 0.0359 0.1316 -22.111 4.742 17.369 -7.89 1.692 6.198 -7.375 1.582 5.794 1 Mn 55 0.7632 0.2486 0.5964 -0.2178 0.968 -0.1248 -0.6084 -0.0347 0.7929 -0.146 0.0151 0.1309 -19.269 1.993 17.276 -6.876 0.711 6.164 -6.427 0.665 5.763 2 Mn 55 0.9846 0.0184 0.1737 -0.1719 -0.0746 0.9823 -0.031 0.997 0.0703 -0.6391 -0.3098 0.949 46.245 22.42 -68.666 16.501 8.0 -24.502 15.426 7.479 -22.904 3 O 17 -0.4792 0.0051 0.8777 0.8742 -0.0864 0.4778 0.0783 0.9962 0.037 -0.6901 -0.3194 1.0096 49.936 23.114 -73.05 17.819 8.248 -26.066 16.657 7.71 -24.367 4 O 17 0.7049 -0.3368 0.6242 0.7089 0.3625 -0.605 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1.48281 1.49034 1.50352 1.51144 1.51505 1.52148 1.52918 1.54460 1.54716 1.55954 1.57485 1.58156 1.59036 1.60220 1.60556 1.60901 1.61320 1.63104 1.63816 1.64849 1.66852 1.67471 1.68592 1.68832 1.69267 1.70429 1.72950 1.73143 1.73925 1.74097 1.74407 1.74597 1.75546 1.75977 1.76222 1.76910 1.77745 1.78054 1.78200 1.79565 1.80179 1.80779 1.81081 1.82047 1.82669 1.82924 1.83722 1.84184 1.84315 1.84476 1.85251 1.85807 1.86423 1.87212 1.88193 1.88863 1.89089 1.89326 1.89895 1.90348 1.90567 1.91352 1.91792 1.92458 1.92648 1.94041 1.94419 1.94736 1.95475 1.95962 1.96324 1.96604 1.97289 1.97341 1.97623 1.98422 1.98700 1.99226 1.99416 1.99664 2.00192 2.00743 2.00865 2.01962 2.02830 2.03625 2.04021 2.04864 2.05151 2.06120 2.06946 2.07369 2.07969 2.08293 2.08962 2.09521 2.10402 2.11036 2.11971 2.12467 2.13702 2.13784 2.15109 2.16236 2.17253 2.18031 2.18450 2.18986 2.19675 2.20121 2.21002 2.21359 2.21610 2.22741 2.23521 2.24065 2.24443 2.24553 2.25093 2.25986 2.26613 2.26834 2.27264 2.28097 2.28359 2.29090 2.30148 2.30547 2.30662 2.31295 2.31828 2.32942 2.33300 2.34066 2.34364 2.35550 2.36153 2.37205 2.38070 2.38139 2.38412 2.39190 2.39258 2.39440 2.39879 2.40214 2.40334 2.40737 2.40825 2.41458 2.41972 2.42218 2.43317 2.43716 2.44175 2.45153 2.45387 2.45652 2.45980 2.46526 2.46596 2.47233 2.47699 2.48337 2.48750 2.48909 2.49493 2.50322 2.50938 2.51585 2.51758 2.52141 2.53497 2.53834 2.54688 2.54849 2.55362 2.55663 2.56058 2.56494 2.57916 2.58525 2.58575 2.59146 2.59205 2.59425 2.59657 2.59935 2.60150 2.61158 2.62221 2.63343 2.64170 2.64625 2.65609 2.66141 2.66349 2.67296 2.68012 2.68484 2.69654 2.69864 2.69915 2.70153 2.70673 2.71213 2.71976 2.72838 2.73679 2.74037 2.74492 2.74827 2.75143 2.75222 2.76738 2.77629 2.78361 2.79444 2.80596 2.83981 2.84444 2.85866 2.86914 2.88539 2.90959 2.91225 2.91441 2.91634 2.92412 2.92885 2.93049 2.93733 3.00944 3.02105 3.03863 3.05267 3.05670 3.07240 3.08213 3.13906 3.14604 3.17253 3.17656 3.18236 3.18770 3.20125 3.22898 3.24457 3.26837 3.27041 3.27255 3.27799 3.28548 3.28821 3.29861 3.30288 3.31672 3.31810 3.33583 3.33843 3.35614 3.35890 3.38511 3.38843 3.39016 3.39442 3.44442 3.44506 3.49716 3.52508 3.53229 3.53593 3.53950 3.54582 3.62334 3.82275 3.82539 3.90732 3.91091 3.93370 3.93832 5.10767 5.11010 5.14269 5.14405 5.15139 5.15552 5.15907 5.16691 5.19407 5.19841 5.22312 5.24011 5.24929 5.25794 37.49664 52.19245 -19.14342 -19.14079 -19.13105 -19.09724 -19.08266 -14.34860 -14.34769 -14.34677 -14.34275 -14.34261 -14.33870 -10.21641 -10.21638 -10.21599 -10.21577 -10.21577 -10.21448 -10.21445 -10.21205 -10.19954 -10.19904 -10.19795 -10.19659 -10.17154 -10.17114 -10.16960 -10.16877 -10.16841 -10.16821 -10.16802 -10.16771 -10.16751 -10.16712 -10.16610 -10.16528 -10.16519 -10.16400 -10.16083 -10.16017 -10.15992 -10.15896 -3.13797 -3.13495 -2.06829 -2.06689 -2.06496 -2.06438 -2.06077 -2.05924 -1.08476 -1.04378 -1.00304 -1.00184 -0.97964 -0.97733 -0.96181 -0.95992 -0.91942 -0.89309 -0.84297 -0.83164 -0.83024 -0.82196 -0.82167 -0.81528 -0.81370 -0.81092 -0.80980 -0.78811 -0.78593 -0.75350 -0.75183 -0.68374 -0.68302 -0.67235 -0.67181 -0.65405 -0.65246 -0.64361 -0.64192 -0.61801 -0.61741 -0.61685 -0.61580 -0.56766 -0.56730 -0.55707 -0.53067 -0.52884 -0.52130 -0.52090 -0.50906 -0.50827 -0.50695 -0.49903 -0.49769 -0.49013 -0.48878 -0.47621 -0.47520 -0.47235 -0.47131 -0.46787 -0.46293 -0.46121 -0.45321 -0.45088 -0.45035 -0.44672 -0.44424 -0.44296 -0.44103 -0.43617 -0.43033 -0.42667 -0.42582 -0.42418 -0.42148 -0.41547 -0.40365 -0.39919 -0.39346 -0.38983 -0.38970 -0.38856 -0.38699 -0.37967 -0.37609 -0.37524 -0.37018 -0.36302 -0.35559 -0.35372 -0.34517 -0.34182 -0.33701 -0.33583 -0.33223 -0.33068 -0.32245 -0.31718 -0.31419 -0.31368 -0.31021 -0.30520 -0.30349 -0.29857 -0.29079 -0.28797 -0.27689 -0.27414 -0.25830 -0.25536 -0.25008 -0.14961 -0.14059 -0.13666 -0.13169 -0.11587 -0.11111 -0.10669 -0.09904 -0.09528 -0.09457 -0.08424 -0.08081 -0.06916 -0.06685 -0.06324 -0.06206 -0.06041 -0.05852 -0.03736 -0.03218 -0.00624 -0.00299 -0.00001 0.00273 0.01054 0.01768 0.02328 0.03401 0.03908 0.04160 0.07125 0.07335 0.08181 0.08356 0.09249 0.09820 0.10226 0.10623 0.10796 0.10876 0.10982 0.11339 0.11626 0.12059 0.12257 0.12486 0.12892 0.13652 0.13675 0.13791 0.13867 0.14036 0.14189 0.14429 0.14653 0.14923 0.15055 0.15623 0.15844 0.16105 0.16714 0.17043 0.17403 0.17601 0.17872 0.18132 0.18439 0.18846 0.19120 0.19512 0.19837 0.19931 0.20195 0.20342 0.20798 0.20933 0.21145 0.21234 0.21787 0.22158 0.22356 0.22440 0.22978 0.23158 0.23226 0.23708 0.23832 0.24087 0.24269 0.24604 0.24928 0.25122 0.25376 0.25677 0.25970 0.26399 0.27122 0.27270 0.27482 0.27630 0.28084 0.28424 0.28756 0.28984 0.29366 0.29730 0.30085 0.30152 0.30575 0.31057 0.31176 0.31673 0.32026 0.32244 0.33065 0.33281 0.33388 0.34003 0.34054 0.35374 0.35894 0.36076 0.36458 0.36944 0.37459 0.37713 0.38502 0.38788 0.39148 0.39760 0.39929 0.40812 0.41574 0.41944 0.43181 0.43447 0.43655 0.45320 0.47077 0.48053 0.48748 0.49084 0.49188 0.49313 0.49746 0.49925 0.50160 0.50921 0.51325 0.52573 0.53009 0.53296 0.53772 0.54333 0.54916 0.55847 0.56087 0.56495 0.57013 0.57268 0.57289 0.57981 0.58601 0.59058 0.59259 0.59852 0.60216 0.60348 0.60720 0.60832 0.61291 0.61621 0.61997 0.62341 0.63140 0.64014 0.64100 0.64663 0.64857 0.65827 0.66072 0.66539 0.67019 0.67530 0.68606 0.69152 0.69190 0.69403 0.70128 0.70743 0.70975 0.71201 0.72719 0.73151 0.73992 0.74411 0.74621 0.75216 0.76570 0.77114 0.77855 0.78150 0.78570 0.78831 0.78905 0.79288 0.80144 0.80485 0.80906 0.81155 0.81256 0.81540 0.81776 0.82176 0.82435 0.82682 0.83598 0.83671 0.83974 0.84282 0.84622 0.84725 0.85140 0.85244 0.85360 0.85995 0.86396 0.86535 0.86640 0.87631 0.88469 0.89570 0.90174 0.90865 0.92109 0.93170 0.93615 0.93990 0.94886 0.95048 0.95648 0.95914 0.96315 0.96588 0.96759 0.97772 0.98207 0.98677 0.99159 0.99313 1.00140 1.01054 1.01279 1.01518 1.02128 1.02491 1.03009 1.03930 1.04080 1.05015 1.05623 1.05805 1.06256 1.06413 1.06978 1.07132 1.07749 1.08229 1.08632 1.09067 1.09972 1.11168 1.11593 1.11684 1.12191 1.12752 1.13019 1.13370 1.13945 1.14479 1.14775 1.14929 1.15412 1.15690 1.15999 1.16231 1.16755 1.17857 1.18035 1.18371 1.18921 1.19631 1.20331 1.20411 1.20938 1.21224 1.21576 1.21677 1.22535 1.22728 1.23988 1.24177 1.25162 1.25767 1.26394 1.27154 1.27696 1.27816 1.28178 1.28603 1.29346 1.29491 1.29762 1.30561 1.30928 1.31181 1.31674 1.31933 1.32795 1.33250 1.34105 1.34525 1.34689 1.35054 1.35305 1.35539 1.35918 1.35999 1.36209 1.36345 1.36665 1.37358 1.37537 1.37662 1.38065 1.38604 1.39235 1.39589 1.39672 1.41218 1.41929 1.42022 1.43235 1.44139 1.44832 1.45301 1.46864 1.47120 1.47294 1.48132 1.48460 1.49213 1.50455 1.51307 1.51693 1.52395 1.53040 1.54580 1.54967 1.56034 1.57663 1.58320 1.59128 1.60314 1.60795 1.61069 1.61567 1.63309 1.64050 1.64958 1.66992 1.67638 1.68691 1.68983 1.69339 1.70581 1.73033 1.73273 1.74048 1.74181 1.74462 1.74735 1.75600 1.76045 1.76259 1.76949 1.77861 1.78105 1.78285 1.79637 1.80280 1.80855 1.81139 1.82142 1.82783 1.83093 1.83968 1.84287 1.84427 1.84752 1.85414 1.85986 1.86537 1.87528 1.88332 1.88929 1.89398 1.89467 1.90050 1.90475 1.90684 1.91454 1.91886 1.92498 1.92821 1.94211 1.94576 1.94843 1.95625 1.96127 1.96406 1.96694 1.97337 1.97418 1.97726 1.98498 1.98775 1.99331 1.99546 1.99808 2.00358 2.00880 2.01024 2.02090 2.03007 2.03713 2.04173 2.05002 2.05244 2.06222 2.07083 2.07478 2.08053 2.08502 2.09152 2.09931 2.10700 2.11522 2.12228 2.12703 2.13868 2.13906 2.15576 2.16668 2.17712 2.18291 2.18712 2.19274 2.19930 2.20267 2.21178 2.21594 2.22042 2.22972 2.23794 2.24132 2.24526 2.24703 2.25304 2.26102 2.26740 2.27050 2.27454 2.28423 2.28523 2.29176 2.30271 2.30622 2.30725 2.31342 2.31925 2.33027 2.33488 2.34272 2.34527 2.35703 2.36346 2.37336 2.38182 2.38193 2.38513 2.39242 2.39422 2.39567 2.39950 2.40280 2.40484 2.40781 2.40898 2.41519 2.42020 2.42238 2.43557 2.43807 2.44249 2.45324 2.45445 2.45776 2.46081 2.46584 2.46910 2.47276 2.47783 2.48416 2.48838 2.49005 2.49526 2.50405 2.51012 2.51685 2.51834 2.52226 2.53607 2.53991 2.54755 2.54912 2.55392 2.55762 2.56180 2.56592 2.58024 2.58562 2.58916 2.59179 2.59247 2.59497 2.59679 2.60013 2.60198 2.61444 2.62313 2.63507 2.64227 2.64861 2.65692 2.66248 2.66477 2.67375 2.68082 2.68571 2.69750 2.69902 2.69967 2.70222 2.70729 2.71397 2.72147 2.73268 2.73733 2.74076 2.74525 2.74894 2.75192 2.75381 2.76844 2.77699 2.78530 2.79969 2.80659 2.84071 2.84629 2.85986 2.87320 2.88868 2.90996 2.91279 2.91547 2.91675 2.92435 2.92950 2.93143 2.93812 3.01052 3.02228 3.03904 3.05316 3.05717 3.07401 3.08375 3.13939 3.14645 3.17305 3.17701 3.18257 3.18811 3.20168 3.22927 3.24485 3.26848 3.27047 3.27265 3.27814 3.28568 3.28845 3.29878 3.30309 3.31694 3.31826 3.33602 3.33862 3.35625 3.35901 3.38534 3.38864 3.39019 3.39445 3.44445 3.44510 3.49762 3.52533 3.53274 3.53633 3.53987 3.54613 3.62398 3.82302 3.82565 3.90761 3.91123 3.93398 3.93859 5.29489 5.29561 5.29779 5.30378 5.30682 5.30913 5.31046 5.31462 5.31605 5.31903 5.34049 5.35488 5.36371 5.36799 37.63027 52.37071 7-A. Mulliken atomic charges: 1 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 60 61 62 63 64 65 66 67 68 Mn Mn O O C C C H C C H H H C C C C H C H H H C C C C H C H H H C C C H C C H H H C C C C C H H H C C C C C H H H O O H N N N N N N H O H -0.569784 -0.404289 -0.296827 -0.496971 0.066398 0.270201 -0.125641 0.223490 -0.119647 -0.116182 0.202312 0.212292 0.204035 0.271864 0.061532 -0.119512 -0.128395 0.222854 -0.114823 0.211459 0.201624 0.203490 0.261810 0.058655 -0.120067 -0.130714 0.220658 -0.115774 0.209857 0.200282 0.201821 0.054680 0.262304 -0.127707 0.225281 -0.121463 -0.120020 0.201051 0.210543 0.202953 0.264632 0.258552 -0.123824 -0.123350 -0.123482 0.212392 0.212389 0.206296 0.259006 0.260953 -0.124210 -0.125044 -0.124484 0.212136 0.212157 0.206150 -0.349810 -0.143771 0.457716 -0.111880 -0.102494 -0.104065 -0.144591 -0.082650 -0.002921 0.457841 -0.282767 0.415490 3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 10 14 15 16 17 19 23 24 25 26 28 32 33 34 36 37 41 42 43 44 45 49 50 51 52 53 57 58 60 61 62 63 64 65 67 Mn Mn O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C O O N N N N N N O -0.569784 -0.404289 -0.296827 -0.496971 0.289888 0.270201 0.076670 0.092645 0.087853 0.271864 0.284387 0.091947 0.073229 0.088667 0.261810 0.279313 0.089790 0.069568 0.086047 0.279962 0.262304 0.073344 0.089080 0.082933 0.264632 0.258552 0.088568 0.089039 0.082814 0.259006 0.260953 0.087926 0.087113 0.081666 0.565747 -0.143771 -0.111880 -0.102494 -0.104065 -0.144591 -0.082650 -0.002921 0.132723 3.00000 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 60 61 62 63 64 65 66 67 68 Mn Mn O O C C C H C C H H H C C C C H C H H H C C C C H C H H H C C C H C C H H H C C C C C H H H C C C C C H H H O O H N N N N N N H O H 3.084872 2.921290 0.233149 0.206051 0.008388 0.001808 -0.005397 -0.000730 -0.003484 0.009528 0.000486 -0.000541 -0.000470 0.001074 0.007241 -0.002951 -0.004391 -0.000840 0.008225 -0.000479 0.000416 -0.000407 0.000714 0.007650 -0.002253 -0.002925 -0.000907 0.008242 -0.000607 0.000391 -0.000360 0.008691 0.002173 -0.005462 -0.001129 -0.003702 0.009580 0.000470 -0.000702 -0.000461 0.007670 0.006760 -0.003510 -0.002046 0.010054 -0.000177 -0.000009 -0.000428 0.008172 0.007890 -0.002281 -0.002329 0.010318 -0.000045 -0.000117 -0.000442 -0.045863 -0.002030 0.001520 -0.056013 -0.109458 -0.054784 -0.062264 -0.128195 -0.060612 0.001323 -0.007232 0.001890 6.00000 6.5311 -2.5533 -8.4886 11.0105 -44.5703 -49.5879 -230.5108 5.0210 16.4408 -4.4249 63.6527 58.6351 -122.2878 5.0210 16.4408 -4.4249 69.5068 15.8742 -59.7235 8.0741 6.8803 -62.7511 39.5013 -38.3755 -16.0000 19.9311 -7192.2252 -5760.5346 -2156.3901 21.3988 1111.3324 8.3152 19.7067 -167.6198 -76.7812 -2071.0427 -1980.2438 -1806.6968 -36.8988 -47.4828 55.5865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DALTON-N04 CRAIGMI 2019-06-11T00:00:00.000+01:00 0 tpssh-Mn-22-OOH-LS-freq 3 7 Version=EM64L-G09RevA.02 State=7-A HF=-2070.6640506 S2=12.120397 S2-1=0. S2A=12.003655 RMSD=3.319e-09 Dipole=2.5695194,-1.0045381,-3.3396645 Quadrupole=47.3242444,43.5937625,-90.9180069,3.732966,12.2233181,-3.2897704 PG=C01 [X(C30H25Mn2N6O5)] 0 -1.177907 0.085094 0.631993 0 1.188628 0.085573 -0.675149 0 -0.511176 0.151362 -1.149111 0 0.611007 0.048352 1.009803 0 0.692052 -2.734192 -1.498637 0 2.691252 -2.354566 -0.312227 0 0.99375 -4.087653 -1.636084 0 -0.210918 -2.295787 -1.906333 0 3.026667 -3.704005 -0.393682 0 2.164976 -4.578699 -1.060414 0 0.31129 -4.732526 -2.176052 0 3.956541 -4.059114 0.033407 0 2.4191 -5.629796 -1.140156 0 2.977216 2.279033 -0.046631 0 1.059484 3.041723 -1.175525 0 3.471619 3.577307 0.050348 0 1.517659 4.357796 -1.129121 0 0.123988 2.772903 -1.65104 0 2.72815 4.628342 -0.492761 0 4.430532 3.758306 0.520939 0 0.92363 5.143721 -1.5794 0 3.102827 5.643941 -0.430998 0 -2.921716 2.317621 -0.070241 0 -1.038641 3.047795 1.128302 0 -3.404597 3.620979 -0.169301 0 -1.480397 4.369656 1.078885 0 -0.12437 2.762238 1.634872 0 -2.669115 4.658338 0.408879 0 -4.346784 3.815681 -0.667285 0 -0.894417 5.145694 1.556149 0 -3.033335 5.677845 0.348787 0 -0.701163 -2.767049 1.311642 0 -2.681248 -2.333652 0.116832 0 -1.001587 -4.126611 1.377739 0 0.200221 -2.351766 1.744753 0 -3.01831 -3.685508 0.12978 0 -2.166344 -4.59028 0.767489 0 -0.320672 -4.796874 1.888011 0 -3.938754 -4.021048 -0.332479 0 -2.419476 -5.644326 0.792788 0 -3.514129 -1.250274 -0.420779 0 -3.630653 1.111367 -0.520385 0 -4.719279 -1.370434 -1.116249 0 -4.837494 1.052681 -1.220258 0 -5.372739 -0.202941 -1.517262 0 -5.13622 -2.344583 -1.339781 0 -5.346069 1.959995 -1.522384 0 -6.307616 -0.272414 -2.061686 0 3.69761 1.065598 0.371441 0 3.552803 -1.295184 0.238776 0 4.923822 0.985698 1.035627 0 4.774227 -1.439754 0.90067 0 5.449061 -0.282215 1.300398 0 5.452878 1.881257 1.337609 0 5.189002 -2.420007 1.100935 0 6.396675 -0.369841 1.819741 0 1.911169 0.151888 -2.645457 0 -1.821336 0.251753 2.3891 0 2.363111 -0.661098 -2.934678 0 1.765833 2.03695 -0.631772 0 3.062859 -0.062907 0.002965 0 1.515181 -1.899571 -0.84095 0 -1.520605 -1.902188 0.691069 0 -3.012639 -0.027995 -0.147903 0 -1.737765 2.059781 0.551057 0 2.539749 0.874231 -2.824287 0 -1.149091 -0.613384 3.321239 0 -1.811198 -1.317047 3.468107