Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 168 C1[X(C28H21FeN4O4)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 512.1689999999998 0 6 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1;29/E:(18,19);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:58FeO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHOHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/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;s1;s29;;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418186/Gau-27496.inp" -scrdir="/localscratch/418186/" chk=Fe_3a1_17_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/Fe_3a1_17_OH/Fe_3a1_17_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 56 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 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 1 1 1 1 1 55.9349393 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 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= 25200 NPrTT= 139854 LenC2= 19321 LenP2D= 58923. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 670 RedAO= T EigKep= 1.65D-04 NBF= 670 NBsUse= 670 1.00D-06 EigRej= -1.00D+00 NBFU= 670 (5D, 7F) 21 22 23 24 25 26 27 28 30 41 42 43 44 45 46 47 54 55 56 57 58 6-31g(d,p) 3 5 6 7 8 9 11 12 13 14 15 16 17 20 32 33 34 35 36 37 38 39 40 49 50 51 52 53 6-31g(d) 1 lanl2dz F 1 1.0 2.4620000000e+00 1.0000000000e+00 2 4 18 29 6-31+g(d) 10 19 31 48 6-31+g(d) 1 26 16 D and up 1 2 2 392.6149787 71.1756979 17.7320281 -10.00000000 -63.26675180 -10.96133380 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 126.0571895 138.1264251 54.2098858 9.2837966 8.6289082 3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 83.1759490 106.0559938 42.8284937 8.7701805 8.0397818 5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 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 8 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 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 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 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 7 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. 0.10000e-02 0.10000e-05 F 1 528 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 58 58 58 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 C28H21FeN4O4(6) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512.1689999999998 AuxInfo=1/1/N:14,15,7,13,6,8,16,12,5,9,17,20,11,3,10,19,18,2,4;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1;29/E:(18,19);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17-1,18.1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:58FeO1C3OC3C3C3C3C3NC3C3C3C3C3C3C3ONC3HHHHHHHHOHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/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;s1;s29;;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1270458 0.0851067 0.0749422 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= 689 689 689 689 689 MxSgAt= 58 MxSgA2= 58. 1 open 1 1 1 -1723.09276235761 -1723.09563631470 -0.002873957083 -1723.05414434227 0.041491972424 -1723.10113914351 -0.046994801241 -1723.10690152828 -0.005762384768 -1723.11172221680 -0.004820688515 -1723.11180370606 -0.000081489260 -1723.11180818617 -0.000004480116 -1723.11180901509 -0.000000828914 -1723.11180931754 -0.000000302450 -1723.11180934371 -0.000000026177 -1723.11180934731 -0.000000003599 -1723.11180934894 -0.000000001623 -1723.11180934964 -0.000000000705 -1723.11180934975 -0.000000000109 -1723.11180934981 -0.000000000061 -1723.11180935 16 8.7596 1.659513698694e+03 -1.256901582837e+04 4.909485245041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1556221 IEndB= 1556221 NGot= 13421772800 MDV= 13420727036 LenX= 13420727036 LenY= 13420220804 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.7596 alpha 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O V V V V V -0.249272 -0.246915 -0.239646 -0.233795 -0.221899 -0.216580 -0.215234 -0.212462 -0.198685 -0.193165 -0.084885 -0.082785 -0.065773 -0.054769 -0.048809 1.731380 2.632381 2.655377 2.569192 1.484029 1.366640 1.244758 3.883226 4.590244 1.680910 1.497254 1.553879 1.580011 1.482571 1.614285 beta 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O V V V V V V V V V V -0.230196 -0.221066 -0.215647 -0.214757 -0.194990 -0.147877 -0.140900 -0.137828 -0.098701 -0.083061 -0.080483 -0.076426 -0.063390 -0.053798 -0.047043 2.389071 1.460095 1.378143 1.279477 2.082315 5.734818 5.975313 6.474209 6.585745 1.596304 1.909488 6.444760 1.704889 1.534055 1.618907 1.659513698694D+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 Fe 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 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 H H H H H 57 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 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 1 1 1 1 1 0.00001 0.00809 0.00434 0.10197 0.00207 0.00109 0.00094 0.00042 0.00324 0.00837 0.00522 0.01227 -0.00402 0.00916 -0.00320 0.01708 -0.00360 0.15445 0.11498 -0.00087 -0.00012 -0.00010 0.00016 0.00034 0.00042 -0.00106 0.00072 -0.00106 0.11171 -0.00020 0.11503 -0.00069 0.00312 -0.00058 0.00026 -0.00019 0.00037 0.00023 0.00369 -0.00215 0.00088 0.00042 -0.00002 0.00002 0.00006 0.00002 0.00129 0.11250 -0.00197 0.00320 -0.00081 0.00320 -0.00118 0.00113 0.00037 0.00012 0.00043 0.00103 0.00029 -0.98096 0.97547 -12.36304 0.46620 0.24476 0.21095 0.09345 0.72763 0.54105 1.17396 2.75847 -0.90479 2.06013 -0.71926 3.84124 -0.80888 -18.72479 7.43004 -0.19633 -0.10680 -0.09097 0.14430 0.30632 0.37698 -0.94878 0.63989 -0.95025 -13.54324 -0.17797 7.43326 -0.15542 0.70185 -0.13028 0.05829 -0.04212 0.08392 0.05119 0.82926 -0.48418 0.79086 0.37204 -0.02101 0.01649 0.05018 0.01788 1.15250 7.26957 -0.44386 0.71897 -0.18120 0.71854 -0.26631 1.00698 0.33207 0.11173 0.38258 0.92190 0.00010 -0.35003 0.34807 -4.41144 0.16635 0.08734 0.07527 0.03335 0.25964 0.19306 0.41890 0.98429 -0.32285 0.73510 -0.25665 1.37065 -0.28863 -6.68147 2.65122 -0.07006 -0.03811 -0.03246 0.05149 0.10930 0.13452 -0.33855 0.22833 -0.33907 -4.83256 -0.06350 2.65237 -0.05546 0.25044 -0.04649 0.02080 -0.01503 0.02995 0.01826 0.29590 -0.17277 0.28220 0.13275 -0.00750 0.00589 0.01791 0.00638 0.41124 2.59396 -0.15838 0.25655 -0.06466 0.25639 -0.09503 0.35932 0.11849 0.03987 0.13651 0.32896 0.00010 -0.32721 0.32538 -4.12387 0.15551 0.08164 0.07036 0.03117 0.24271 0.18047 0.39159 0.92013 -0.30180 0.68718 -0.23992 1.28130 -0.26981 -6.24592 2.47840 -0.06549 -0.03562 -0.03034 0.04813 0.10218 0.12575 -0.31648 0.21344 -0.31697 -4.51754 -0.05936 2.47947 -0.05184 0.23411 -0.04346 0.01944 -0.01405 0.02799 0.01707 0.27661 -0.16151 0.26380 0.12410 -0.00701 0.00550 0.01674 0.00596 0.38443 2.42487 -0.14806 0.23982 -0.06044 0.23968 -0.08883 0.33589 0.11077 0.03727 0.12761 0.30751 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 -0.266596 -0.007235 -0.030466 -0.134803 -0.010768 -0.002153 0.000966 -0.002275 -0.002481 0.003955 -0.018484 0.024627 -0.018098 0.041521 -0.021933 0.028456 -0.050946 0.074197 -0.045035 -0.025824 -0.004224 -0.002112 -0.002114 -0.003651 -0.003498 -0.001525 -0.003095 -0.009361 0.233380 -0.049611 0.211127 0.013397 0.010831 0.010287 0.004045 0.004028 0.004390 0.008776 0.019141 0.047019 -0.004439 0.002771 0.002868 0.002338 0.002976 0.006666 0.032482 0.191533 0.011961 0.009105 0.010601 0.018019 0.046677 -0.008887 0.001743 0.004715 0.009460 0.033487 0.026385 0.007519 0.023149 0.315747 -0.004368 -0.002828 -0.004453 -0.004500 -0.011584 -0.015267 -0.000060 -0.010766 0.012930 -0.017160 0.017849 0.003778 0.060801 0.081998 -0.128142 -0.012574 0.001626 -0.001316 -0.002619 -0.002446 0.002641 0.004402 0.005164 0.012236 -0.454486 0.039642 -0.119230 -0.003138 -0.006184 -0.005148 -0.002454 -0.001764 -0.002344 -0.003700 -0.010542 -0.018438 0.006999 -0.000959 -0.001524 -0.001214 -0.001376 -0.002578 -0.011412 -0.086603 0.010018 -0.001994 -0.002862 -0.009349 -0.019587 0.020814 0.001760 -0.001806 -0.004554 -0.014308 0.240211 -0.000285 0.007317 -0.180945 0.015136 0.004980 0.003486 0.006774 0.014065 0.011312 0.018544 -0.013861 0.005169 -0.024361 0.004084 -0.032235 -0.009855 -0.156195 0.173177 0.038398 0.002598 0.003428 0.004733 0.006097 0.000858 -0.002877 -0.002069 -0.002875 0.221106 0.009969 -0.091897 -0.010259 -0.004647 -0.005140 -0.001591 -0.002263 -0.002046 -0.005076 -0.008599 -0.028581 -0.002560 -0.001812 -0.001344 -0.001125 -0.001600 -0.004088 -0.021070 -0.104931 -0.021979 -0.007111 -0.007739 -0.008669 -0.027090 -0.011927 -0.003504 -0.002909 -0.004906 -0.019179 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 -0.069875 0.017641 -0.000204 -0.141224 0.003569 0.002384 0.002404 0.000929 0.001205 0.001872 -0.014167 0.001369 -0.009593 0.011473 -0.010606 0.006104 -0.035126 0.071777 -0.000883 0.001418 0.000380 0.000621 0.000044 -0.002464 -0.003022 -0.002990 -0.002233 -0.003197 0.161904 -0.038554 0.068889 0.023197 0.009040 0.002605 0.001362 0.000050 -0.000741 -0.003222 -0.000304 -0.014592 0.019455 0.005174 0.001524 0.000162 -0.000991 -0.004134 -0.025201 0.122401 0.030002 0.013023 0.005440 0.004708 -0.003795 0.023897 0.006507 0.002874 -0.000523 -0.015580 -0.105193 0.005971 -0.005181 0.002939 -0.003953 -0.000410 0.000441 -0.002371 -0.005788 -0.004293 -0.019300 0.005682 -0.008699 0.016622 -0.008518 0.017343 -0.020085 0.132017 -0.080883 -0.017711 -0.000835 -0.001199 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