21-May-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 180 180 C1[X(C31H23MnN4O3)] C1[X(C31H23MnN4O3)] 531.2947489999998 0 5 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;32,33,31,34,29,28,36,30,35,27;49,50,48,51,46,45,53,47,52,44;1;61/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;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;;/rA:62MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;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;s36;;s44;s45;s46;s47;s48;s49;s50;s47s51;s44s52;s45;s46;s48;s49;s50;s51;s53;s1;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/339476/Gau-62531.inp" -scrdir="/localscratch/339476/" chk=Mn_31a_10_OH_HS-cartesian.chk nprocshared=40 mem=100GB #p opt=cartesian freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc 1/10=7,14=-1,18=10,26=3,38=1/1,3 2/12=2,17=6,18=5,29=2,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7/7=1,29=1/1,2,3,16 1/10=7,14=-1,18=10,26=3/3(2) 2/29=1/2 99/12=1/99 2/29=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7/7=1/1,2,3,16 1/14=-1,18=10,26=3/3(-5) 2/29=1/2 6/19=2,28=1,40=-1/1,7 99/9=1,12=1/99 /home/michael/molsimp_comfiles/Mn_31a_10_OH/Mn_31a_10_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 53 54 55 56 57 58 59 60 61 62 55 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 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 16 1 54.9380463 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 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 15.9949146 1.0078250 5 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 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 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 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-06 196 372 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= 28203 NPrTT= 156729 LenC2= 21082 LenP2D= 63855. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 704 RedAO= T EigKep= 2.33D-04 NBF= 704 NBsUse= 704 1.00D-06 EigRej= -1.00D+00 NBFU= 704 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.009044 0.001553 0.215342 0.074217 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.961618e-04 (5D, 7F) 19 20 21 22 23 24 25 26 37 38 39 40 41 42 43 54 55 56 57 58 59 60 62 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 36 45 46 47 48 49 50 51 52 53 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 16 61 6-31+g(d) 10 18 27 44 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 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 6 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 1 No pseudopotential on this center. 44 7 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 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 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 8 No pseudopotential on this center. 62 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 559 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 62 62 62 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C31H23MnN4O3(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 0 0 0 0 0 0 0 0 0 531.2947489999998 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;32,33,31,34,29,28,36,30,35,27;49,50,48,51,46,45,53,47,52,44;1;61/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;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;;/rA:62MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;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;s36;;s44;s45;s46;s47;s48;s49;s50;s47s51;s44s52;s45;s46;s48;s49;s50;s51;s53;s1;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1106128 0.0775807 0.0626587 C31H23MnN4O3(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 0 0 0 0 0 0 0 0 0 531.2947489999998 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;49,50,48,51,46,45,53,47,52,44;32,33,31,34,29,28,36,30,35,27;1;61/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;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;;/rA:62MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;s36;;s44;s45;s46;s47;s48;s49;s50;s47s51;s44s52;s45;s46;s48;s49;s50;s51;s53;s1;s61;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1080498 0.0777614 0.0621326 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= 692 692 696 702 703 MxSgAt= 62 MxSgA2= 62. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 28203 NPrTT= 156729 LenC2= 21026 LenP2D= 63633. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 704 RedAO= T EigKep= 2.29D-04 NBF= 704 NBsUse= 704 1.00D-06 EigRej= -1.00D+00 NBFU= 704 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= 703 710 711 717 717 MxSgAt= 62 MxSgA2= 62. 1 open 1 1 1 -1742.12034169892 -1742.93715566101 -0.816813962084 -1743.28896836146 -0.351812700448 -1743.51169572543 -0.222727363974 -1743.97335027418 -0.461654548753 -1744.02994628512 -0.056596010938 -1744.03388142823 -0.003935143109 -1744.03615870316 -0.002277274925 -1744.03647981195 -0.000321108793 -1744.03656242229 -0.000082610340 -1744.03660120714 -0.000038784850 -1744.03661181926 -0.000010612125 -1744.03661447587 -0.000002656606 -1744.03661481392 -0.000000338052 -1744.03661491459 -0.000000100667 -1744.03661495012 -0.000000035529 -1744.03661497515 -0.000000025030 -1744.03661498175 -0.000000006606 -1744.03661498314 -0.000000001386 -1744.03661498354 -0.000000000397 -1744.03661498302 0.000000000512 -1744.03661498300 0.000000000028 -1744.03661498 22 6.0847 1.684865940917e+03 -1.307620551792e+04 5.137341685788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1715396 IEndB= 1715396 NGot= 13421772800 MDV= 13420620385 LenX= 13420620385 LenY= 13420061629 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. 6.0847 alpha 132 133 134 135 136 137 138 139 140 141 142 143 144 145 O O O O O O O O O V V V V V -0.255460 -0.249260 -0.231698 -0.223277 -0.222742 -0.220114 -0.202845 -0.190009 -0.187581 -0.128058 -0.071707 -0.068174 -0.056935 -0.042592 1.291093 3.187523 2.834797 1.363936 1.298054 1.222645 1.886376 1.850072 4.413632 5.342246 1.466509 1.444080 1.646657 1.466298 beta 132 133 134 135 136 137 138 139 140 141 142 143 144 145 O O O O O V V V V V V V V V -0.223677 -0.222727 -0.220021 -0.207614 -0.190542 -0.078380 -0.074429 -0.065631 -0.060666 -0.054213 -0.042573 -0.039779 -0.035759 -0.034437 1.341942 1.257089 1.218271 1.545046 1.647018 2.440594 2.956027 1.871317 3.837652 4.971242 2.483761 1.677573 5.896325 3.118698 1.684865940917D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 Mn 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 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 O H 55 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 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 17 1 0.00002 0.00270 0.00571 -0.00307 0.00027 -0.00085 0.00202 0.00212 0.00629 0.00007 -0.00021 0.00201 -0.00138 -0.00084 0.00434 -0.00029 0.00229 0.00917 0.00015 -0.00038 0.00004 -0.00005 -0.00014 -0.00029 -0.00006 -0.00008 0.03455 0.00019 0.00000 0.00051 -0.00032 0.00035 -0.00018 0.00049 0.00044 0.00141 -0.00001 0.00013 0.00002 -0.00004 0.00002 -0.00003 0.00006 0.06568 0.00010 0.00114 -0.00001 -0.00003 0.00000 0.00010 0.00025 0.00147 0.00002 0.00026 0.00019 -0.00000 -0.00000 0.00002 -0.00000 0.00038 0.08677 0.00191 0.00674 -0.40893 1.60558 -0.86252 0.07573 -0.23775 0.56902 0.59600 1.76670 0.00532 -0.05908 0.56423 -0.38832 -0.23531 1.21836 0.04423 0.64287 0.74089 0.16558 -0.42030 0.04384 -0.05395 -0.15173 -0.31906 -0.06152 -0.09428 2.79120 0.05335 0.00011 0.14318 -0.09092 0.09762 -0.04931 0.13884 0.12489 0.39501 -0.01619 0.14844 0.02294 -0.04484 0.02781 -0.03602 0.07256 5.30574 0.02694 0.32161 -0.00258 -0.00752 0.00074 0.02932 0.06949 0.41418 0.00450 0.28648 0.21663 -0.00372 -0.00329 0.02577 -0.00040 0.41929 -13.14993 2.13933 0.00241 -0.14592 0.57291 -0.30777 0.02702 -0.08484 0.20304 0.21267 0.63040 0.00190 -0.02108 0.20133 -0.13856 -0.08396 0.43474 0.01578 0.22939 0.26437 0.05908 -0.14997 0.01564 -0.01925 -0.05414 -0.11385 -0.02195 -0.03364 0.99597 0.01904 0.00004 0.05109 -0.03244 0.03483 -0.01760 0.04954 0.04457 0.14095 -0.00578 0.05297 0.00818 -0.01600 0.00992 -0.01285 0.02589 1.89322 0.00961 0.11476 -0.00092 -0.00268 0.00026 0.01046 0.02480 0.14779 0.00160 0.10222 0.07730 -0.00133 -0.00117 0.00919 -0.00014 0.14961 -4.69222 0.76337 0.00225 -0.13640 0.53556 -0.28770 0.02526 -0.07931 0.18981 0.19881 0.58931 0.00177 -0.01971 0.18821 -0.12953 -0.07849 0.40640 0.01475 0.21444 0.24714 0.05523 -0.14020 0.01462 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-0.000641884 -0.000804014 -0.000174625 -0.000010312 -0.000570635 0.000003468 -0.000055230 -0.000049969 0.000038450 0.000108754 -0.000055547 -0.000047990 0.000040887 -0.000071362 0.000042133 -0.000010334 0.000114717 0.000089762 0.000080790 0.000064793 -0.000060712 -0.000021391 -0.000337059 0.002665650 -0.001238057 0.001751524 -0.001585412 0.000658572 -0.002595785 0.003597144 0.000728590 (Enter /ichec/packages/gaussian/09e01/l716.exe) 6.0856 6.0843 open 1 1 1 -1744.02217281508 -1744.03614366308 -0.013970848006 -1744.03571311007 0.000430553011 -1744.03647017355 -0.000757063484 -1744.03650489998 -0.000034726424 -1744.03654890505 -0.000044005073 -1744.03656934079 -0.000020435743 -1744.03657965039 -0.000010309601 -1744.03658218461 -0.000002534215 -1744.03658291986 -0.000000735251 -1744.03658302099 -0.000000101129 -1744.03658305705 -0.000000036061 -1744.03658306089 -0.000000003836 -1744.03658306203 -0.000000001140 -1744.03658306222 -0.000000000191 -1744.03658306228 -0.000000000060 -1744.03658306237 -0.000000000090 -1744.03658306 17 6.0797 1.684662041660e+03 -1.301346753636e+04 5.106021731573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1715396 IEndB= 1715396 NGot= 13421772800 MDV= 13420620385 LenX= 13420620385 LenY= 13420061629 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. 6.0797 (Enter /ichec/packages/gaussian/09e01/l716.exe) -19.08102 -19.06572 -19.02076 -14.33224 -14.29878 -14.28681 -14.28628 -10.21519 -10.19415 -10.17697 -10.17486 -10.16950 -10.16702 -10.16319 -10.15835 -10.14986 -10.14686 -10.14546 -10.14526 -10.14172 -10.14157 -10.13682 -10.13540 -10.13527 -10.13377 -10.13366 -10.13352 -10.13345 -10.13218 -10.13192 -10.13060 -10.13037 -10.12946 -10.12775 -10.12511 -10.12197 -10.12152 -10.11786 -3.22544 -2.16646 -2.16335 -2.15683 -1.01676 -0.98776 -0.97056 -0.93592 -0.92731 -0.88608 -0.87577 -0.84272 -0.83982 -0.83397 -0.81662 -0.77390 -0.77026 -0.75826 -0.75239 -0.74891 -0.71897 -0.71695 -0.71548 -0.71115 -0.69884 -0.63391 -0.62945 -0.62641 -0.61631 -0.61359 -0.60982 -0.59512 -0.58959 -0.58669 -0.57194 -0.56636 -0.51592 -0.51030 -0.50742 -0.50670 -0.50369 -0.49608 -0.49096 -0.48440 -0.47917 -0.46806 -0.45577 -0.44426 -0.44301 -0.43989 -0.43706 -0.43529 -0.43203 -0.43080 -0.42068 -0.41552 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1.87957 1.88492 1.88506 1.88972 1.90613 1.90704 1.90851 1.91224 1.91361 1.91984 1.92826 1.93326 1.93439 1.93749 1.94083 1.94674 1.95007 1.95667 1.95993 1.96846 1.97353 1.97947 1.98111 1.99426 1.99579 2.00053 2.00359 2.00527 2.00646 2.00976 2.01723 2.02237 2.02785 2.02948 2.03377 2.03748 2.04569 2.04923 2.06394 2.07033 2.07128 2.08200 2.08673 2.10582 2.11599 2.12294 2.12980 2.13337 2.13677 2.14855 2.15759 2.17787 2.17943 2.19487 2.20474 2.22073 2.23009 2.23501 2.23758 2.24355 2.25352 2.25756 2.25991 2.26684 2.27838 2.28553 2.28780 2.28899 2.29591 2.29777 2.30371 2.31035 2.31631 2.32357 2.33985 2.34452 2.34919 2.36157 2.37047 2.37991 2.39385 2.39835 2.40478 2.41369 2.42100 2.42109 2.42217 2.42859 2.43071 2.43510 2.43653 2.43888 2.44301 2.45805 2.46157 2.46582 2.47522 2.47739 2.47837 2.48260 2.48669 2.49434 2.50038 2.51362 2.52119 2.52582 2.53499 2.54360 2.55041 2.55562 2.55715 2.56575 2.57257 2.58060 2.58284 2.58913 2.59424 2.59861 2.59970 2.60168 2.61114 2.61280 2.61562 2.62338 2.62891 2.63019 2.63202 2.63735 2.64169 2.64303 2.64646 2.65029 2.65803 2.66298 2.67654 2.67994 2.69760 2.71395 2.71601 2.72668 2.73185 2.73427 2.73762 2.74007 2.74634 2.75570 2.76145 2.76684 2.76973 2.77291 2.77450 2.77687 2.79544 2.80226 2.81322 2.81717 2.82466 2.84056 2.84341 2.89355 2.90852 2.91411 2.92751 2.94546 2.95375 2.96220 3.00281 3.00881 3.04790 3.05679 3.06455 3.07214 3.10539 3.11335 3.12623 3.14480 3.15433 3.15690 3.16100 3.19278 3.24087 3.24409 3.24789 3.24819 3.26485 3.27981 3.28857 3.28950 3.29521 3.32029 3.32761 3.34524 3.37126 3.38522 3.39280 3.39678 3.41361 3.42147 3.42277 3.48496 3.52527 3.53074 3.53397 3.53683 3.55021 3.57470 3.68364 3.79561 3.80297 3.84742 3.91567 3.92933 3.93168 5.36668 5.38206 5.38403 5.39285 5.40574 5.41214 5.42056 30.13932 5-A. 9.83722460e-01 4.36541098e+00 -3.48560275e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1171 11.5275 -9.1978 14.8984 -133.5658 -226.2452 -218.7678 -9.9085 14.9786 9.8271 59.2938 -33.3856 -25.9082 -9.9085 14.9786 9.8271 51.9902 218.2258 -52.5262 21.1090 -62.9727 -15.8661 41.6635 18.6154 -100.5800 -45.8203 -9473.0064 -7561.5057 -4091.6813 -457.0543 230.1841 330.9115 -28.3171 175.0382 -15.9166 -3353.1712 -2611.3061 -1724.1442 127.4279 123.7453 -80.5540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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)