Gaussian 16 GINC-KIMIK2138 LMORAN ch3och3-oh AM64L-G16RevA.03 23-Jan-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 11 11 18 18 109 (5D, 7F) 6-311+G(d) 27 27 C1[X(C2H7O2)] C1[X(C2H7O2)] RB3LYP 6-311+G(d) FOpt #p opt freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) empiricaldispersion=gd3 scf=(maxcyc=1000,conver=8,nosym) 56.0202 -1 1 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/CRV:;1.1/rA:11CHHHOCHHHO1H/rB:s1;s1;s1;s1;s5;s6;s6;s6;;s10;/rC:;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-18129.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt freq b3lyp/6-311+g(d) scrf=(smd,solvent=dichloromethane) empiri 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,124=31/1,2,3 4/5=5,9=2,16=3,69=1/1 5/5=2,6=8,7=1000,38=5,53=9/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3och3-oh 1 2 3 4 5 6 7 8 9 10 11 12 1 1 1 16 12 1 1 1 16 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 0 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 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 4 5 6 6 6 10 2 3 4 5 10 10 6 7 8 9 11 1.1007 1.0938 1.1007 1.4247 3.481 3.4804 1.4201 1.0947 1.1022 1.1022 0.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 1 5 5 5 7 7 8 2 2 4 1 1 1 1 1 1 2 4 5 6 6 6 6 6 6 10 10 10 3 4 5 4 5 5 10 10 6 7 8 9 8 9 9 4 11 11 109.0876 108.6545 111.345 109.0876 107.27 111.3455 100.0148 100.0487 112.2035 107.3051 111.3757 111.3757 109.0964 109.0966 108.5428 29.7713 164.7044 164.7894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 2 2 2 4 4 4 5 5 5 10 10 10 10 6 6 6 10 10 10 10 10 10 6 6 6 4 11 2 11 7 8 9 72.7579 -46.0612 -169.0446 46.0778 -72.7414 169.0609 60.7143 -180.0 -60.714 25.7559 -141.3836 -25.7589 141.3093 -179.9991 -60.663 60.6647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 113 A 109 A 179 113 113.2892215553 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 109 RedAO= T EigKep= 8.57D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Berny optimization. local minimum Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00279 0.01044 0.01365 0.01426 0.04882 0.05966 0.08488 0.09148 0.09286 0.10224 0.10472 0.12155 0.14093 0.15738 0.16000 0.16442 0.26237 0.30522 0.33100 0.33438 0.34115 0.34352 0.35940 0.38976 0.42099 0.59044 -3.52354997e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.07461 2.06147 2.07461 2.68711 6.59116 6.59009 2.67800 2.06326 2.07754 2.07754 1.83183 1.90152 1.89388 1.94537 1.90152 1.87535 1.94537 1.74730 1.74785 1.96001 1.87580 1.94580 1.94580 1.90179 1.90179 1.89206 0.51670 2.87602 2.87749 1.26232 -0.80574 -2.95437 0.80601 -1.26205 2.95464 1.05949 -3.14158 -1.05946 0.45102 -2.46429 -0.45107 2.46300 -3.14158 -1.05860 1.05862 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00185 0.00186 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00020 0.00020 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00015 0.00007 0.00007 0.00023 0.00023 0.00023 -0.00024 -0.00024 -0.00023 -0.00000 0.00000 0.00001 -0.00011 -0.00002 0.00011 0.00003 -0.00000 0.00000 -0.00000 -0.00005 -0.00003 -0.00005 0.00012 -0.00011 -0.00011 0.00013 -0.00003 -0.00005 -0.00005 -0.00002 0.00003 0.00008 -0.00005 0.00003 -0.00004 -0.00005 0.00006 0.00006 -0.00008 -0.00002 -0.00005 -0.00005 0.00004 0.00004 0.00005 0.00001 -0.00000 -0.00001 0.00031 0.00020 0.00024 -0.00021 -0.00031 -0.00025 0.00002 -0.00000 -0.00002 -0.00012 -0.00013 0.00012 0.00013 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00010 0.00173 0.00175 0.00013 -0.00002 -0.00004 -0.00004 0.00001 0.00004 0.00006 -0.00004 0.00004 -0.00005 -0.00004 0.00027 0.00026 -0.00007 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 -0.00014 0.00007 0.00006 0.00054 0.00044 0.00048 -0.00044 -0.00054 -0.00048 0.00001 0.00000 -0.00001 -0.00023 -0.00016 0.00023 0.00016 -0.00000 0.00000 -0.00000 2.07458 2.06145 2.07458 2.68721 6.59290 6.59184 2.67812 2.06323 2.07750 2.07750 1.83184 1.90156 1.89394 1.94532 1.90156 1.87530 1.94533 1.74757 1.74811 1.95993 1.87576 1.94576 1.94576 1.90183 1.90183 1.89210 0.51657 2.87609 2.87755 1.26286 -0.80530 -2.95390 0.80557 -1.26259 2.95416 1.05950 -3.14158 -1.05947 0.45079 -2.46445 -0.45084 2.46316 -3.14158 -1.05860 1.05862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.001472 0.000575 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.762072e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 4 5 6 6 6 10 2 3 4 5 10 10 6 7 8 9 11 1.0978 1.0909 1.0978 1.422 3.4879 3.4873 1.4171 1.0918 1.0994 1.0994 0.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 1 5 5 5 7 7 8 2 2 4 1 1 1 1 1 1 2 4 5 6 6 6 6 6 6 10 10 10 3 4 5 4 5 5 10 10 6 7 8 9 8 9 9 4 11 11 108.9493 108.5113 111.4613 108.9493 107.4494 111.4617 100.1128 100.1446 112.3001 107.4755 111.4864 111.4864 108.9645 108.9646 108.4068 29.6048 164.7841 164.8678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 2 2 2 4 4 4 5 5 5 10 10 10 10 6 6 10 10 10 10 10 10 6 6 6 4 11 2 11 7 8 72.3257 -46.1656 -169.2731 46.1812 -72.3101 169.2885 60.7044 -179.9992 -60.7027 25.8418 -141.1937 -25.8446 141.1196 -179.9993 -60.6534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0037497328 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/CRV:;1.1/rA:11CHHHOCHHHO1H/rB:s1;s1;s1;s1;s5;s6;s6;s6;;s10;/rC:;;;;;;;;;;; 0.000000 1.100686 0.000000 1.093757 1.787508 0.000000 1.100682 1.788305 1.787505 0.000000 1.424686 2.093511 2.037463 2.093514 0.000000 2.361238 2.653265 3.285102 2.653268 1.420076 0.000000 3.287297 3.638452 4.066427 3.638465 2.034637 1.094676 0.000000 2.652784 2.467073 3.636463 3.047405 2.091050 1.102215 1.789601 0.000000 2.652797 3.047426 3.636472 2.467094 2.091049 1.102215 1.789602 1.789539 0.000000 3.829005 3.480973 3.870081 3.480367 5.233742 5.745103 6.824137 5.592363 5.592017 0.000000 4.789047 4.426838 4.759001 4.426533 6.199804 6.712658 7.794034 6.534635 6.534459 0.972882 0.000000 C2H7O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/CRV:;1.1/rA:11CHHHOCHHHO1H/rB:s1;s1;s1;s1;s5;s6;s6;s6;;s10;/rC:;;;;;;;;;;; 19.4996092 1.4756111 1.3962491 -19.11136 -18.96675 -10.19238 -10.18611 -1.01660 -0.80044 -0.70266 -0.61952 -0.45873 -0.45397 -0.45253 -0.37763 -0.36051 -0.30957 -0.29881 -0.24771 -0.16162 -0.16159 0.02492 0.04557 0.04929 0.05974 0.07454 0.08389 0.09675 0.12755 0.13702 0.15200 0.16263 0.17935 0.18286 0.19556 0.21071 0.21099 0.22899 0.24304 0.24970 0.25902 0.26629 0.29040 0.31820 0.34113 0.35904 0.43653 0.43965 0.47629 0.51473 0.55169 0.57418 0.61650 0.61669 0.62873 0.62986 0.65798 0.69476 0.72681 0.91548 1.01391 1.06136 1.08052 1.12190 1.12578 1.13296 1.18708 1.28817 1.34740 1.35780 1.49642 1.57132 1.59133 1.61934 1.62644 1.64166 1.64759 1.76725 1.80041 2.23968 2.37931 2.40191 2.42494 2.44309 2.51614 2.55381 2.84811 2.87119 2.93902 2.93971 2.95768 2.98512 2.98517 3.04219 3.07165 3.16440 3.18286 3.22799 3.34525 3.47094 3.86277 3.93887 5.00908 5.08614 5.09136 5.23946 5.27393 5.53652 23.50794 23.54028 49.88054 49.92060 1-A. -14.1967 0.4357 0.0026 14.2034 -77.7407 -31.3776 -30.7528 -7.6944 0.0083 0.0003 -31.1170 15.2461 15.8709 -7.6944 0.0083 0.0003 -157.7305 -4.4458 0.0037 -9.9191 -3.2680 0.0385 -10.5893 0.0032 0.0006 0.0026 -1356.5694 -105.3080 -51.4114 -43.4031 0.1766 -7.9355 0.0010 0.0256 0.0013 -216.2612 -202.6975 -26.6996 0.0096 0.0093 -2.6856 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/CRV:;1.1/rA:11CHHHOCHHHO1H/rB:s1;s1;s1;s1;s5;s6;s6;s6;;s10;/rC:;;;;;;;;;;; 0.000000 1.097836 0.000000 1.090882 1.781310 0.000000 1.097834 1.782075 1.781309 0.000000 1.421957 2.090338 2.035257 2.090341 0.000000 2.357865 2.651051 3.280338 2.651042 1.417135 0.000000 3.282524 3.634460 4.061613 3.634463 2.032152 1.091829 0.000000 2.650447 2.468133 3.632340 3.044631 2.087640 1.099387 1.783514 0.000000 2.650456 3.044664 3.632339 2.468135 2.087639 1.099387 1.783515 1.783423 0.000000 3.836057 3.487892 3.868572 3.487325 5.238905 5.754420 6.830575 5.604804 5.604477 0.000000 4.792616 4.430583 4.754550 4.430308 6.201339 6.718693 7.797126 6.544202 6.544042 0.969362 0.000000 C2H7O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/CRV:;1.1/rA:11CHHHOCHHHO1H/rB:s1;s1;s1;s1;s5;s6;s6;s6;;s10;/rC:;;;;;;;;;;; 19.6683484 1.4716648 1.3933985 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= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 113 A 109 A 109 179 113 18 18 113.4443863033 11 11 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0037369854 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 113 A 109 A 109 179 113 18 18 113.4494854564 11 11 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0037354320 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 113 A 109 A 109 179 113 18 18 113.4491819157 11 11 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0037334100 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 113 A 109 A 109 179 113 18 18 113.4413702699 11 11 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0037325081 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 113 A 109 A 109 179 113 18 18 113.4289071552 11 11 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0037308692 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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. One-electron integral symmetry used in STVInt NBasis= 109 RedAO= T EigKep= 8.53D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -230.694645695236 -230.638321513318 0.056324181918 -230.890729578777 -0.252408065458 -230.329876464888 0.560853113889 -230.966015775544 -0.636139310656 -230.998599944446 -0.032584168903 -231.005555949360 -0.006956004914 -231.005899905971 -0.000343956611 -231.005910148743 -0.000010242772 -231.005911217262 -0.000001068519 -231.005911385385 -0.000000168123 -231.005911398937 -0.000000013552 -231.005911398986 -0.000000000048 -231.005911399014 -0.000000000028 -231.005911399 14 2.300612427597e+02 -7.753922762756e+02 2.010390554275e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2079150751 LenY= 2079137541 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -5.58540491e+00 1.71421956e-01 1.02285973e-03 1 2 3 4 5 6 7 8 9 10 11 6 1 1 1 8 6 1 1 1 8 1 -0.000307374 -0.000195315 0.000000683 -0.000434207 -0.000934353 -0.001659633 -0.000291509 0.001952827 0.000000321 -0.000435012 -0.000934429 0.001658023 0.000879407 0.001603393 0.000000468 -0.000047333 -0.000417643 -0.000000243 0.001885256 0.000503889 0.000000284 -0.000647397 -0.000792289 -0.001621118 -0.000647808 -0.000792866 0.001620640 0.003269937 0.000102570 0.000002573 -0.003223959 -0.000095784 -0.000001997 0.003269937 0.001199030 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -231.005965822633 -231.005965966838 -0.000000144205 -231.005965965676 0.000000001163 -231.005965968809 -0.000000003134 -231.005965968870 -0.000000000060 -231.005965968872 -0.000000000002 -231.005965969 6 2.300983616737e+02 -7.756892446602e+02 2.011591407895e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2079150751 LenY= 2079137541 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT943.500S 2020-01-23T10:37:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H H O C H H H O H -0.664392 0.241950 0.244723 0.241960 -0.162556 -0.621684 0.241352 0.231523 0.231526 -1.258182 0.273780 -1.00000 -19.11131 -18.96631 -10.19137 -10.18512 -1.01804 -0.80132 -0.70380 -0.62026 -0.46001 -0.45480 -0.45329 -0.37799 -0.36097 -0.30955 -0.29909 -0.24769 -0.16163 -0.16160 0.02501 0.04568 0.04939 0.05975 0.07466 0.08407 0.09679 0.12765 0.13741 0.15276 0.16329 0.17997 0.18338 0.19607 0.21119 0.21120 0.22965 0.24386 0.24991 0.25914 0.26748 0.29094 0.31827 0.34149 0.35908 0.43660 0.43970 0.47652 0.51524 0.55306 0.57619 0.61788 0.61795 0.62969 0.63135 0.65951 0.69679 0.72904 0.91566 1.01410 1.06135 1.08069 1.12140 1.12578 1.13288 1.18547 1.28822 1.34597 1.35742 1.49614 1.57061 1.59023 1.61966 1.62635 1.64170 1.64858 1.76891 1.80206 2.24038 2.38072 2.40322 2.42770 2.44313 2.51592 2.55554 2.85275 2.87699 2.93866 2.93935 2.95988 2.98511 2.98517 3.04795 3.07729 3.16710 3.18817 3.23198 3.34829 3.47784 3.86651 3.94055 5.00899 5.08621 5.09143 5.24218 5.27665 5.54275 23.51155 23.54361 49.88100 49.92095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H H O C H H H O H -0.665518 0.242062 0.245135 0.242070 -0.161397 -0.622734 0.241609 0.231644 0.231647 -1.259938 0.275419 -1.00000 -5.59838495e+00 1.71167336e-01 9.91896165e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.2297 0.4351 0.0025 14.2363 -77.8337 -31.3688 -30.7431 -7.6897 0.0082 0.0003 -31.1852 15.2798 15.9054 -7.6897 0.0082 0.0003 -158.4728 -4.3918 0.0036 -9.9459 -3.3353 0.0380 -10.6131 -0.0110 0.0006 0.0025 -1360.9872 -104.6583 -51.2786 -43.7372 0.1743 -7.9890 0.0009 0.0249 0.0012 -216.5050 -203.0525 -26.5591 0.0094 0.0090 -2.6765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -231.005966 5.599E-9 2.152E-5 -23.1923179,11.3670354,11.8252825,-5.6962346,0.0061017,0.0001908 C01 [X(C2H7O2)] -5.5982805 0.1745499 0.0009919 0.000050951 0.000021408 0.000000200 -0.000004199 -0.000011375 -0.000017433 -0.000011263 0.000008579 -0.000000075 -0.000004600 -0.000011239 0.000017006 -0.000028120 -0.000052606 -0.000000107 -0.000015861 0.000075769 -0.000000014 0.000013363 -0.000004427 -0.000000078 -0.000002235 -0.000014027 -0.000011824 -0.000002178 -0.000013938 0.000011823 0.000020850 0.000001782 0.000000556 -0.000016708 0.000000075 -0.000000055 56.0202 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/CRV:;1.1/rA:11CHHHOCHHHO1H/rB:s1;s1;s1;s1;s5;s6;s6;s6;;s10;/rC:;;;;;;;;;;; Gaussian 16 GINC-KIMIK2138 LMORAN ch3och3-oh AM64L-G16RevA.03 27 C1[X(C2H7O2)] RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/CRV:;1.1/rA:11CHHHOCHHHO1H/rB:s1;s1;s1;s1;s5;s6;s6;s6;;s10;/rC:;;;;;;;;;;; ch3och3-oh Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 1 1 16 12 1 1 1 16 1 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 0 1 1 1 0 1 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-18130.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 4 5 6 6 6 10 2 3 4 5 10 10 6 7 8 9 11 1.0978 1.0909 1.0978 1.422 3.4879 3.4873 1.4171 1.0918 1.0994 1.0994 0.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 1 5 5 5 7 7 8 2 2 4 1 1 1 1 1 1 2 4 5 6 6 6 6 6 6 10 10 10 3 4 5 4 5 5 10 10 6 7 8 9 8 9 9 4 11 11 108.9493 108.5113 111.4613 108.9493 107.4494 111.4617 100.1128 100.1446 112.3001 107.4755 111.4864 111.4864 108.9645 108.9646 108.4068 29.6048 164.7841 164.8678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 2 2 2 4 4 4 5 5 5 10 10 10 10 6 6 6 10 10 10 10 10 10 6 6 6 4 11 2 11 7 8 9 72.3257 -46.1656 -169.2731 46.1812 -72.3101 169.2885 60.7044 -179.9992 -60.7027 25.8418 -141.1937 -25.8446 141.1196 -179.9993 -60.6534 60.6547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00001 0.00007 0.00036 0.00043 0.00185 0.00534 0.00676 0.05496 0.06191 0.06932 0.08714 0.08818 0.12215 0.13184 0.14201 0.18412 0.18941 0.23605 0.27933 0.29917 0.31626 0.32226 0.33475 0.33950 0.36085 0.39629 0.48951 Angle between quadratic step and forces= 87.19 degrees. 1 2 3 0.00836271 0.00005076 0.00000000 0.00005696 0.00004367 0.00004367 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.07461 2.06147 2.07461 2.68711 6.59116 6.59009 2.67800 2.06326 2.07754 2.07754 1.83183 1.90152 1.89388 1.94537 1.90152 1.87535 1.94537 1.74730 1.74785 1.96001 1.87580 1.94580 1.94580 1.90179 1.90179 1.89206 0.51670 2.87602 2.87749 1.26232 -0.80574 -2.95437 0.80601 -1.26205 2.95464 1.05949 -3.14158 -1.05946 0.45102 -2.46429 -0.45107 2.46300 -3.14158 -1.05860 1.05862 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00007 0.00011 -0.00391 -0.00348 0.00021 -0.00004 -0.00008 -0.00008 -0.00003 0.00000 -0.00004 0.00010 0.00000 -0.00017 0.00010 0.00383 0.00361 -0.00003 -0.00011 -0.00005 -0.00005 0.00006 0.00006 0.00010 0.00027 0.00293 0.00107 0.00802 0.00803 0.00787 -0.00815 -0.00813 -0.00798 0.00004 -0.00000 -0.00005 -0.00372 -0.03947 0.00374 0.04127 -0.00001 -0.00004 0.00002 -0.00011 0.00000 -0.00007 0.00011 -0.00391 -0.00348 0.00021 -0.00004 -0.00008 -0.00008 -0.00003 0.00001 -0.00006 0.00011 0.00001 -0.00017 0.00011 0.00383 0.00360 -0.00003 -0.00011 -0.00005 -0.00005 0.00006 0.00006 0.00010 0.00026 0.00281 0.00083 0.00801 0.00803 0.00787 -0.00814 -0.00812 -0.00798 0.00003 -0.00000 -0.00004 -0.00372 -0.03956 0.00375 0.04120 -0.00001 -0.00004 0.00002 2.07450 2.06147 2.07453 2.68722 6.58725 6.58661 2.67821 2.06322 2.07746 2.07746 1.83180 1.90153 1.89382 1.94548 1.90153 1.87517 1.94548 1.75113 1.75145 1.95998 1.87569 1.94575 1.94575 1.90185 1.90185 1.89216 0.51696 2.87883 2.87832 1.27033 -0.79771 -2.94650 0.79787 -1.27017 2.94666 1.05952 -3.14158 -1.05950 0.44730 -2.50386 -0.44732 2.50420 -3.14159 -1.05864 1.05864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.030241 0.008394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.150882e-07 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 113 A 109 A 109 179 113 18 18 113.4289071552 11 11 11 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0037308692 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.097836 0.000000 1.090882 1.781310 0.000000 1.097834 1.782075 1.781309 0.000000 1.421957 2.090338 2.035257 2.090341 0.000000 2.357865 2.651051 3.280338 2.651042 1.417135 0.000000 3.282524 3.634460 4.061613 3.634463 2.032152 1.091829 0.000000 2.650447 2.468133 3.632340 3.044631 2.087640 1.099387 1.783514 0.000000 2.650456 3.044664 3.632339 2.468135 2.087639 1.099387 1.783515 1.783423 0.000000 3.836057 3.487892 3.868572 3.487325 5.238905 5.754420 6.830575 5.604804 5.604477 0.000000 4.792616 4.430583 4.754550 4.430308 6.201339 6.718693 7.797126 6.544202 6.544042 0.969362 0.000000 C2H7O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:1,6,5;10/E:(1,2);/CRV:;1.1/rA:11CHHHOCHHHO1H/rB:s1;s1;s1;s1;s5;s6;s6;s6;;s10;/rC:;;;;;;;;;;; 19.6683484 1.4716648 1.3933985 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. One-electron integral symmetry used in STVInt NBasis= 109 RedAO= T EigKep= 8.53D-04 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 113 113 113 113 113 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -231.005965968874 -231.005965969 1 2.300983559067e+02 -7.756892432515e+02 2.011591451478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2079150751 LenY= 2079137541 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3356 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=29196450. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.55D-15 2.78D-09 XBig12= 2.82D+01 2.19D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.55D-15 2.78D-09 XBig12= 1.77D+00 3.59D-01. 33 vectors produced by pass 2 Test12= 4.55D-15 2.78D-09 XBig12= 5.99D-02 4.66D-02. 33 vectors produced by pass 3 Test12= 4.55D-15 2.78D-09 XBig12= 1.61D-04 2.84D-03. 33 vectors produced by pass 4 Test12= 4.55D-15 2.78D-09 XBig12= 2.99D-07 1.21D-04. 20 vectors produced by pass 5 Test12= 4.55D-15 2.78D-09 XBig12= 3.87D-10 3.86D-06. 3 vectors produced by pass 6 Test12= 4.55D-15 2.78D-09 XBig12= 4.90D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 4.55D-15 2.78D-09 XBig12= 5.25D-16 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 190 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.611 -1.248 52.307 -0.003 -0.000 50.218 53.191 0.323 50.693 -0.001 0.000 48.161 (Enter /mnt/data/applications/G16/g16/l716.exe) PT673S 2020-01-23T10:38:55.000+01:00 -19.11131 -18.96631 -10.19137 -10.18512 -1.01804 -0.80132 -0.70380 -0.62026 -0.46001 -0.45480 -0.45329 -0.37799 -0.36097 -0.30955 -0.29909 -0.24769 -0.16163 -0.16160 0.02501 0.04568 0.04939 0.05975 0.07466 0.08407 0.09679 0.12765 0.13741 0.15276 0.16329 0.17997 0.18338 0.19607 0.21119 0.21120 0.22965 0.24386 0.24991 0.25914 0.26748 0.29094 0.31827 0.34149 0.35908 0.43660 0.43970 0.47652 0.51524 0.55306 0.57619 0.61788 0.61795 0.62969 0.63135 0.65951 0.69679 0.72904 0.91566 1.01410 1.06135 1.08069 1.12140 1.12578 1.13288 1.18547 1.28822 1.34597 1.35742 1.49614 1.57061 1.59023 1.61966 1.62635 1.64170 1.64858 1.76891 1.80207 2.24038 2.38072 2.40322 2.42770 2.44313 2.51592 2.55554 2.85275 2.87699 2.93866 2.93935 2.95988 2.98511 2.98517 3.04795 3.07729 3.16710 3.18817 3.23198 3.34830 3.47784 3.86651 3.94055 5.00899 5.08621 5.09143 5.24218 5.27665 5.54275 23.51155 23.54361 49.88100 49.92095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 C H H H O C H H H O H -0.665518 0.242062 0.245135 0.242070 -0.161397 -0.622734 0.241609 0.231644 0.231647 -1.259938 0.275419 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 10 C O C O 0.063749 -0.161397 0.082167 -0.984519 -1.00000 -5.59838542e+00 1.71166479e-01 9.91895911e-04 5.46111944e+01 -1.24758818e+00 5.23069326e+01 -2.87787151e-03 -4.89226561e-04 5.02176505e+01 -23.0287 -12.9332 -0.0011 -0.0006 0.0002 20.2145 24.5314 37.5111 47.8444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9122 37.3084 37.7188 49.6059 83.5887 195.6487 261.4352 428.2719 911.3298 1092.5878 1164.9626 1181.0459 1197.2031 1269.0832 1468.2042 1485.4686 1495.6598 1496.5183 1500.6475 1515.7329 2972.7372 2989.3523 3018.7302 3038.4431 3105.7000 3117.1762 3693.6237 3.0115 1.1013 1.9893 1.0829 6.3621 1.0348 1.3093 2.3338 4.2914 2.9859 1.2212 1.7567 1.3493 1.5635 1.1214 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