Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization acidity/ CONF43 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.1964,-.5991,-.717;1.5152,3.1997,.9899;.7581,-.6671,-1.4955;-.4238,.9941,-.7947;-1.3223,-.9614,-1.3178;1.1614,-.1638,.4216;.0564,-3.0549,.253;.1398,-2.1352,-.1161;.9239,2.6814,1.5415;1.2554,1.7573,1.449;-.8683,-3.2725,.1153;1.473,-.3667,1.9386;-2.2395,-1.1443,-1.649;-2.7215,-.342,-1.4354;-.7583,1.9237,-.7635;-.3225,2.2887,.0197;1.772,.1359,1.1753; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187274/Gau-31779.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187274/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Optimization acidity/ CONF43 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 13 17 8 11 10 17 17 14 16 0.9624 1.7114 1.6729 1.5547 1.6504 0.9606 0.9885 0.9922 1.0153 0.9945 0.9599 0.9861 1.7236 0.9616 0.9601 0.9677 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 3 3 3 3 4 4 4 5 5 6 8 2 5 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 16 10 12 12 103.919 102.9508 104.4711 104.4094 81.742 89.857 150.5197 152.5117 84.1501 90.8684 103.7197 104.1729 103.6363 103.1655 102.4356 104.3596 105.8099 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 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 1 9 1 1 1 1 9 4 5 6 8 10 4 5 6 8 10 15 13 17 7 17 15 13 17 7 17 9 11 16 12 4 9 11 16 12 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.6271 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 180.9639 178.7561 180.8265 175.8065 181.68 177.6245 179.1153 177.0791 179.1575 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 4 5 6 3 4 6 8 3 5 6 8 3 3 4 4 5 5 8 8 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 7 7 7 7 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 11 11 11 11 14 14 14 14 16 16 16 16 10 12 10 12 10 12 10 12 6 12 -113.4483 49.0732 -11.8101 141.1497 -120.5135 -18.2687 54.2421 135.9427 -113.0426 145.4128 -8.5123 80.3021 109.6155 -140.5715 5.3662 115.1792 -65.6009 44.212 -145.154 -35.341 -93.5048 157.7482 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 274.4119194310 17 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=141 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 47 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00034 0.00083 0.00168 0.00197 0.00285 0.00498 0.00956 0.01337 0.01525 0.01598 0.01761 0.01882 0.02092 0.02400 0.02647 0.02925 0.03307 0.04211 0.04352 0.05139 0.05571 0.06111 0.06935 0.07257 0.08244 0.09602 0.09898 0.14089 0.16042 0.16141 0.16452 0.19962 0.39997 0.43300 0.44990 0.48930 0.50512 0.52009 0.54661 0.54999 0.55462 0.55548 0.56686 1.44364 -5.99383977e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.82227 3.25004 3.16041 3.04588 3.15245 1.82311 1.87759 1.88892 1.91130 1.89041 1.82189 1.86565 3.31532 1.82302 1.82180 1.84080 1.91039 1.87644 1.88850 1.89237 1.42652 1.51709 2.47637 2.51820 1.45165 1.48859 1.82459 1.83572 1.82443 1.81025 1.81160 1.83521 1.95614 3.09848 3.11519 3.10193 3.10792 3.01126 3.18493 3.12448 3.12532 3.11406 3.15529 -1.84356 1.19759 0.01123 2.56462 -1.90827 -0.02449 1.25846 2.50680 -2.02797 2.41022 -0.14277 1.21394 2.07363 -2.16111 0.16718 2.21563 -1.06083 0.98761 -2.32425 -0.27580 -2.06435 2.26572 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00004 0.00000 0.00010 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00013 0.00001 -0.00000 0.00000 0.00011 -0.00001 0.00003 -0.00015 0.00000 0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00005 0.00000 0.00002 -0.00006 -0.00017 -0.00002 -0.00002 -0.00007 0.00004 -0.00002 0.00006 0.00007 -0.00004 0.00005 -0.00004 0.00036 0.00032 0.00035 0.00033 0.00144 0.00157 0.00164 0.00160 -0.00026 -0.00024 -0.00021 -0.00022 0.00033 0.00010 0.00021 -0.00002 0.00019 -0.00004 0.00017 -0.00006 0.00008 0.00021 -0.00000 0.00004 -0.00006 -0.00011 -0.00013 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00012 0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00006 0.00002 -0.00000 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00007 -0.00002 0.00002 -0.00003 -0.00005 -0.00009 0.00002 0.00001 0.00010 -0.00001 -0.00009 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00006 -0.00002 -0.00002 -0.00003 0.00002 -0.00008 -0.00014 -0.00005 -0.00012 -0.00004 -0.00011 -0.00009 -0.00016 -0.00007 0.00001 0.00000 -0.00003 -0.00010 -0.00011 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00008 -0.00002 0.00002 -0.00018 -0.00001 0.00005 0.00009 -0.00000 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00000 -0.00009 -0.00021 -0.00005 -0.00009 -0.00009 0.00007 -0.00005 0.00002 -0.00002 -0.00003 0.00006 0.00006 0.00035 0.00023 0.00034 0.00032 0.00145 0.00154 0.00166 0.00165 -0.00028 -0.00026 -0.00025 -0.00020 0.00025 -0.00004 0.00016 -0.00014 0.00014 -0.00015 0.00007 -0.00022 0.00002 0.00021 1.82227 3.25001 3.16031 3.04577 3.15242 1.82311 1.87760 1.88893 1.91132 1.89041 1.82189 1.86566 3.31534 1.82303 1.82180 1.84081 1.91047 1.87642 1.88852 1.89219 1.42650 1.51714 2.47647 2.51820 1.45165 1.48861 1.82460 1.83570 1.82447 1.81023 1.81160 1.83513 1.95592 3.09842 3.11510 3.10184 3.10799 3.01121 3.18495 3.12446 3.12529 3.11412 3.15535 -1.84321 1.19782 0.01157 2.56494 -1.90682 -0.02295 1.26012 2.50845 -2.02825 2.40996 -0.14302 1.21374 2.07388 -2.16115 0.16734 2.21549 -1.06069 0.98746 -2.32418 -0.27602 -2.06433 2.26593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.001708 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.370829e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 13 17 8 11 10 17 17 14 16 0.9643 1.7198 1.6724 1.6118 1.6682 0.9647 0.9936 0.9996 1.0114 1.0004 0.9641 0.9873 1.7544 0.9647 0.9641 0.9741 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 3 3 3 3 4 4 4 5 5 6 8 2 5 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 16 10 12 12 109.4572 107.512 108.203 108.4247 81.7335 86.9228 141.8858 144.2823 83.1733 85.29 104.5416 105.1793 104.5322 103.7194 103.7969 105.15 112.0785 -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 A18 A19 A20 A21 A22 A23 A24 A25 A26 1 1 1 1 9 1 1 1 1 4 5 6 8 10 4 5 6 8 15 13 17 7 17 15 13 17 7 9 11 16 12 4 9 11 16 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.5296 -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 = 0.0 178.4873 177.7276 178.071 172.5327 182.4832 179.0196 179.0674 178.4223 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 4 5 6 3 4 6 8 3 5 6 8 3 3 4 4 5 5 8 8 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 7 7 7 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 11 11 11 11 14 14 14 14 16 16 16 16 10 12 10 12 10 12 10 12 6 -105.628 68.6166 0.6437 146.9422 -109.3359 -1.4032 72.1043 143.6289 -116.1939 138.0952 -8.1804 69.5536 118.8103 -123.8224 9.5788 126.9461 -60.7814 56.5859 -133.1696 -15.8024 -118.2784 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0133540034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.1964,-.5991,-.717;1.5153,3.1997,.9899;.7581,-.6671,-1.4955;-.4238,.9941,-.7947;-1.3223,-.9614,-1.3178;1.1613,-.1638,.4216;.0564,-3.0549,.253;.1398,-2.1352,-.116;.9239,2.6814,1.5415;1.2554,1.7573,1.449;-.8683,-3.2725,.1154;1.473,-.3667,1.9386;-2.2395,-1.1443,-1.649;-2.7215,-.342,-1.4354;-.7583,1.9237,-.7635;-.3225,2.2887,.0197;1.772,.1359,1.1753; 0.000000 4.368550 0.000000 0.962381 4.658594 0.000000 1.711422 3.436465 2.155814 0.000000 1.672905 5.540077 2.108655 2.214753 0.000000 1.554676 3.429567 2.022614 2.309264 3.135290 0.000000 2.644172 6.464660 3.041658 4.209856 2.958229 3.099604 0.000000 1.650444 5.619289 2.107287 3.251263 2.227049 2.284461 0.994517 0.000000 4.048719 0.960585 4.523630 3.181365 5.146982 3.066929 5.942886 5.153816 0.000000 3.371379 1.535860 3.846460 2.904541 4.657424 2.180703 5.101540 4.341172 0.986057 0.000000 2.995592 6.952424 3.468232 4.385174 2.757009 3.725201 0.959938 1.537332 6.379255 5.620339 0.000000 2.955743 3.690754 3.520605 3.594535 4.332647 1.561997 3.474807 3.021023 3.122529 2.190603 4.153278 0.000000 2.664474 6.319250 3.039278 2.932524 0.992178 4.100537 3.541096 2.998824 5.901093 5.498351 3.085798 5.220972 0.000000 3.015980 6.031221 3.495281 2.734059 1.534688 4.307714 4.234110 3.625385 5.593903 5.342530 3.798295 5.383167 0.960057 0.000000 2.697832 3.141911 3.089921 0.988472 2.991566 3.073658 5.146259 4.207214 2.952470 2.996321 5.271171 4.186460 3.520097 3.072275 0.000000 3.025087 2.269046 3.492806 1.532738 3.653984 2.894474 5.362074 4.450014 2.005937 2.194317 5.588710 3.735942 4.271415 3.846134 0.967714 0.000000 2.569772 3.080182 2.967474 3.072261 4.122421 1.015312 3.738307 3.080482 2.707940 1.723630 4.439808 0.961613 5.070286 5.218760 3.654824 3.218181 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6853,-.0769,.6292;-3.6656,.1653,.3203;.8124,-.0706,1.5832;-.3952,1.2204,.3492;1.7985,1.0519,.0952;-.4738,-1.087,.3984;2.4608,-1.8047,-.2949;1.7861,-1.175,.0756;-3.2017,-.0127,-.5018;-2.5135,-.6735,-.2525;3.0522,-1.2368,-.7942;-.98,-2.2059,-.5667;2.4287,1.736,-.2502;1.8571,2.3671,-.6935;-1.0643,1.9187,.145;-1.8292,1.4092,-.1581;-1.24,-1.7309,.228; 2.0598450 1.0789184 0.7464701 -19.11281 -19.10503 -19.10177 -19.10015 -19.09497 -19.06025 -1.00799 -0.99425 -0.98944 -0.98745 -0.98324 -0.91643 -0.52176 -0.51682 -0.51139 -0.50721 -0.50111 -0.42445 -0.40604 -0.39278 -0.38884 -0.38027 -0.36465 -0.31433 -0.30992 -0.30685 -0.30584 -0.30208 -0.27075 -0.26954 0.01579 0.04833 0.06239 0.08507 0.09056 0.10627 0.12205 0.12878 0.13593 0.14614 0.15102 0.15807 0.16390 0.17813 0.18754 0.18988 0.19711 0.20442 0.22279 0.22437 0.23498 0.23983 0.25116 0.25663 0.26446 0.27865 0.28744 0.31824 0.31911 0.32715 0.33244 0.34294 0.38748 0.42792 0.47829 0.50700 0.51911 0.53177 0.53388 0.55353 0.59841 0.60278 0.61035 0.63498 0.64488 0.66444 0.92201 0.95118 0.95608 0.96264 0.98132 0.98903 1.00705 1.01504 1.01711 1.02345 1.04328 1.05316 1.06486 1.07507 1.10611 1.12804 1.22061 1.22878 1.23689 1.26208 1.27470 1.27618 1.30483 1.31149 1.31877 1.33249 1.36070 1.39460 1.43050 1.44946 1.46514 1.47831 1.49181 1.51300 1.51578 1.52797 1.55593 1.57995 1.60808 1.63167 1.64050 1.68660 1.74777 1.77197 1.78700 1.79125 1.85161 2.04149 2.05453 2.06980 2.08546 2.08981 2.25499 2.35755 2.45842 2.46455 2.49785 2.53908 2.56788 2.58883 2.61681 2.66058 2.69519 2.74244 2.76226 2.79711 2.82742 2.90494 2.92923 3.08649 3.09078 3.10741 3.11728 3.12924 3.13651 3.14481 3.15032 3.15675 3.17504 3.20933 3.21376 3.25450 3.31867 3.34368 3.34707 3.35661 3.37885 3.67017 3.69512 3.70984 3.72640 3.78887 3.89902 3.92162 3.93273 3.96116 3.96581 3.99887 4.96006 4.96320 4.96829 5.01719 5.03538 5.21433 5.23667 5.33665 5.35399 5.36315 5.40601 5.44412 5.60679 5.65676 5.68145 5.70940 5.72496 5.78110 49.88606 49.89538 49.91454 49.92592 49.94161 50.03264 1-A. -2.8467 -0.9380 0.2216 3.0054 -68.1866 -65.5523 -41.4624 3.3368 -6.4736 1.2610 -9.7862 -7.1519 16.9380 3.3368 -6.4736 1.2610 -37.3038 0.5408 5.1245 -19.4129 1.2271 20.4563 7.5945 -1.3870 -15.7243 -5.2315 -1259.6793 -686.3042 -78.7105 -61.7652 -131.8471 74.8988 -6.3323 -3.4950 0.2790 -401.3200 -209.5188 -114.1920 10.6116 7.8781 2.8492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2396,-.6256,-.8924;1.4335,3.2605,1.4113;.7769,-.7738,-1.6793;-.3473,.991,-.8956;-1.35,-.9476,-1.3004;1.2174,-.1762,.3076;.0275,-2.9092,.4708;.1102,-2.0673,-.0631;.7401,2.6086,1.5694;1.1777,1.7317,1.4502;-.872,-3.214,.3044;1.6451,-.4934,1.7841;-2.304,-1.1536,-1.5163;-2.7414,-.2945,-1.5232;-.6951,1.92,-.8399;-.2652,2.2804,-.0435;1.8025,.1368,1.0709; 0.000000 4.672698 0.000000 0.964305 5.124328 0.000000 1.719846 3.693705 2.234419 0.000000 1.672417 5.727968 2.167352 2.219855 0.000000 1.611812 3.616054 2.121058 2.293076 3.126033 0.000000 2.667981 6.397397 3.121583 4.149609 2.980312 2.985251 0.000000 1.668205 5.684170 2.174776 3.202408 2.217346 2.222448 1.000361 0.000000 4.095232 0.964748 4.690010 3.142485 5.025057 3.094360 5.671063 4.992522 0.000000 3.453201 1.550551 4.028901 2.894307 4.597173 2.224227 4.880591 4.226287 0.987261 0.000000 3.060636 6.961233 3.550772 4.404229 2.817834 3.686882 0.964103 1.553875 6.172604 5.474787 0.000000 3.025972 3.778279 3.581544 3.654290 4.323323 1.569588 3.190252 2.871418 3.238427 2.298013 3.990800 0.000000 2.671682 6.482584 3.108498 2.968761 0.999573 4.084325 3.530733 2.962204 5.739527 5.408070 3.100088 5.188794 0.000000 3.064919 6.219238 3.554215 2.788960 1.553112 4.363181 4.298709 3.661392 5.487525 5.320324 3.918917 5.497163 0.964057 0.000000 2.712335 3.375787 3.182520 0.993578 2.977331 3.060842 5.055865 4.141321 2.887717 2.964422 5.262959 4.264608 3.534585 3.091644 0.000000 3.069208 2.441904 3.617998 1.547634 3.629943 2.890706 5.223207 4.363839 1.928738 2.148129 5.538663 3.831889 4.256497 3.866616 0.974108 0.000000 2.622657 3.163777 3.073185 3.036155 4.091122 1.011414 3.576190 3.001284 2.736234 1.754394 4.355212 0.964701 5.022135 5.249960 3.615150 3.179989 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7462,-.0314,.8096;-3.8419,.0181,-.0742;.9453,-.0387,1.7532;-.3905,1.2147,.4735;1.7891,1.056,.0837;-.4506,-1.0767,.5394;2.2694,-1.8411,-.4245;1.7173,-1.16,.0572;-3.0756,.0396,-.6599;-2.462,-.6493,-.3083;2.9398,-1.3257,-.8875;-.883,-2.3189,-.3169;2.4152,1.6863,-.3744;1.8622,2.4334,-.6303;-1.0604,1.9068,.2297;-1.8214,1.3893,-.0898;-1.2204,-1.703,.3445; 1.9797202 1.1160647 0.7806118 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -1.11996169e+00 -3.69021334e-01 8.71963575e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.000333715 -0.000110458 -0.002293077 0.002779078 0.003415901 -0.001687992 0.001648718 -0.000146033 -0.002210706 0.001425448 -0.004104349 0.000392350 0.004104454 0.000845526 0.001983190 -0.001203254 -0.000645251 -0.001336539 0.003269305 -0.004032419 0.002736109 0.000134752 0.004630612 -0.001518757 -0.003803581 0.000726178 0.001428197 0.000869829 -0.002344618 -0.000107621 -0.004071272 -0.001982407 -0.000319463 0.000139110 -0.002034124 0.003163888 -0.002520935 -0.004011538 -0.002245845 -0.003089142 0.003279453 0.000390395 -0.003776031 0.002563519 -0.002779187 0.002256452 0.002257157 0.003433060 0.002170783 0.001692851 0.000971998 0.004630612 0.002436218 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.399851429954 -458.399852006089 -0.000000576135 -458.399852011102 -0.000000005013 -458.399852011455 -0.000000000353 -458.399852011832 -0.000000000377 -458.399852011838 -0.000000000006 -458.399852012 6 4.568347711861e+02 -1.644302623139e+03 4.545378939635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8337.799S Tue Jul 18 13:25:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.134789 0.303884 0.276126 0.403372 0.430276 0.468581 -0.768337 0.432263 -0.737589 0.428382 0.303291 0.305286 -0.763594 0.303983 -0.801418 0.352708 -0.802425 -1.00000 -19.11578 -19.10840 -19.10180 -19.10165 -19.09359 -19.05972 -1.00777 -0.99244 -0.98890 -0.98578 -0.97917 -0.91302 -0.52597 -0.51641 -0.51195 -0.50861 -0.49955 -0.42312 -0.40433 -0.39021 -0.38491 -0.38076 -0.36189 -0.31503 -0.31234 -0.30714 -0.30511 -0.30025 -0.27023 -0.26905 0.01607 0.04908 0.06184 0.08276 0.09223 0.10505 0.11820 0.12996 0.13567 0.14808 0.15128 0.15933 0.17044 0.17607 0.18438 0.18831 0.19802 0.20119 0.22511 0.22666 0.23511 0.24362 0.25275 0.25489 0.26464 0.27707 0.28695 0.30477 0.31226 0.31609 0.32033 0.32537 0.36185 0.39011 0.47320 0.50616 0.52379 0.52982 0.53807 0.56331 0.59188 0.59397 0.60062 0.62136 0.63694 0.64512 0.93253 0.94894 0.95801 0.96956 0.97902 0.98428 1.00758 1.01178 1.01686 1.02093 1.04795 1.05756 1.07049 1.08397 1.10525 1.12428 1.21214 1.22017 1.22288 1.25763 1.26502 1.28886 1.30780 1.31803 1.32677 1.34333 1.35548 1.39034 1.40941 1.44499 1.46952 1.48301 1.48676 1.49022 1.50307 1.55176 1.57350 1.59470 1.60683 1.63334 1.63714 1.67370 1.75179 1.75899 1.76842 1.78231 1.86619 2.03042 2.05467 2.06802 2.08092 2.08717 2.26295 2.33161 2.44438 2.45799 2.49028 2.52847 2.53668 2.56455 2.60382 2.62352 2.69102 2.72503 2.76220 2.78331 2.80052 2.87893 2.89286 3.07882 3.08463 3.08801 3.10199 3.12422 3.12675 3.14205 3.14745 3.16403 3.17692 3.19787 3.21403 3.23146 3.30592 3.33004 3.33693 3.34261 3.36085 3.67278 3.70214 3.70853 3.72130 3.75429 3.89774 3.91078 3.92037 3.93883 3.94346 3.98182 4.95785 4.96151 4.97161 5.00777 5.01285 5.20578 5.21537 5.33393 5.34476 5.34970 5.39561 5.42139 5.61103 5.63831 5.66034 5.68836 5.70484 5.76449 49.87655 49.88245 49.90918 49.91214 49.93219 50.02247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.124661 0.312964 0.281533 0.394105 0.421160 0.439957 -0.764154 0.419622 -0.744354 0.417227 0.306496 0.311433 -0.765949 0.307247 -0.807894 0.373083 -0.777816 -1.00000 -1.26621159e+00 -6.65198251e-01 2.54307577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2184 -1.6908 0.6464 3.6925 -59.2433 -62.5714 -44.4407 4.6274 -2.9045 0.9229 -3.8249 -7.1529 10.9778 4.6274 -2.9045 0.9229 -64.5077 0.0184 8.1268 -14.1997 -9.6813 17.0518 11.7335 -0.7755 -12.4367 -2.4632 -1000.5637 -651.4407 -108.4431 -52.5358 -83.4181 86.1618 -10.5015 -1.4059 0.4844 -369.8897 -216.9820 -124.6006 13.2641 14.3477 -1.0471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.399852 6.793E-9 5.1E-6 2.9847124,-6.525231,3.5405186,3.6575753,-4.7960945,-0.2621389 C01 [X(H11O6)] 1.0958272 0.7237951 0.6210765 -0.000002067 0.000000585 0.000007115 -0.000000168 -0.000002485 0.000001990 0.000002209 0.000000539 0.000001023 -0.000000953 0.000004268 0.000001400 0.000012795 0.000001055 0.000001544 -0.000009837 -0.000012559 -0.000005629 -0.000003140 -0.000002498 -0.000000033 0.000001318 0.000005292 -0.000004904 -0.000011808 0.000003419 -0.000003544 0.000003254 -0.000008650 -0.000000998 0.000000953 0.000000199 -0.000001797 -0.000006779 -0.000004580 0.000001033 -0.000004272 0.000002194 -0.000002493 0.000001800 -0.000001316 -0.000003615 0.000002301 0.000001123 0.000001181 0.000003918 0.000000143 0.000004809 0.000010475 0.000013272 0.000002920 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2396,-.6256,-.8924;1.4335,3.2605,1.4113;.7769,-.7738,-1.6793;-.3473,.991,-.8956;-1.35,-.9476,-1.3004;1.2174,-.1762,.3076;.0275,-2.9092,.4708;.1102,-2.0673,-.0631;.7401,2.6086,1.5694;1.1777,1.7317,1.4502;-.872,-3.214,.3044;1.6451,-.4934,1.7841;-2.304,-1.1536,-1.5163;-2.7414,-.2945,-1.5232;-.6951,1.92,-.8399;-.2652,2.2804,-.0435;1.8025,.1368,1.0709; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization acidity/ CONF43 water EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2396,-.6256,-.8924;1.4335,3.2605,1.4113;.7769,-.7738,-1.6793;-.3473,.991,-.8956;-1.35,-.9476,-1.3004;1.2174,-.1762,.3076;.0275,-2.9092,.4708;.1102,-2.0673,-.0631;.7401,2.6086,1.5694;1.1777,1.7317,1.4502;-.872,-3.214,.3044;1.6451,-.4934,1.7841;-2.304,-1.1536,-1.5163;-2.7414,-.2945,-1.5232;-.6951,1.92,-.8399;-.2652,2.2804,-.0435;1.8025,.1368,1.0709; Optimization acidity/ CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF43/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 13 17 8 11 10 17 17 14 16 0.9643 1.7198 1.6724 1.6118 1.6682 0.9647 0.9936 0.9996 1.0114 1.0004 0.9641 0.9873 1.7544 0.9647 0.9641 0.9741 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 3 3 3 3 4 4 4 5 5 6 8 2 5 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 16 10 12 12 109.4572 107.512 108.203 108.4247 81.7335 86.9228 141.8858 144.2823 83.1733 85.29 104.5416 105.1793 104.5322 103.7194 103.7969 105.15 112.0785 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 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 1 9 1 1 1 1 9 4 5 6 8 10 4 5 6 8 10 15 13 17 7 17 15 13 17 7 17 9 11 16 12 4 9 11 16 12 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5296 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 178.4873 177.7276 178.071 172.5327 182.4832 179.0196 179.0674 178.4223 180.7848 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 4 5 6 3 4 6 8 3 5 6 8 3 3 4 4 5 5 8 8 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 7 7 7 7 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 11 11 11 11 14 14 14 14 16 16 16 16 10 12 10 12 10 12 10 12 6 12 -105.628 68.6166 0.6437 146.9422 -109.3359 -1.4032 72.1043 143.6289 -116.1939 138.0952 -8.1804 69.5536 118.8103 -123.8224 9.5788 126.9461 -60.7814 56.5859 -133.1696 -15.8024 -118.2784 129.8161 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|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. 0.00012 0.00024 0.00027 0.00118 0.00189 0.00222 0.00258 0.00389 0.00589 0.00647 0.00902 0.01283 0.01428 0.01476 0.01662 0.01777 0.01929 0.02043 0.02259 0.02310 0.02518 0.02607 0.02715 0.02961 0.03169 0.03307 0.05674 0.06207 0.08333 0.12542 0.12605 0.13261 0.18231 0.36523 0.41065 0.41568 0.43825 0.45168 0.46239 0.52488 0.52778 0.52838 0.52958 0.53010 0.69255 Angle between quadratic step and forces= 86.65 degrees. 1 2 3 0.00076157 0.00000142 0.00000000 0.00000146 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.82227 3.25004 3.16041 3.04588 3.15245 1.82311 1.87759 1.88892 1.91130 1.89041 1.82189 1.86565 3.31532 1.82302 1.82180 1.84080 1.91039 1.87644 1.88850 1.89237 1.42652 1.51709 2.47637 2.51820 1.45165 1.48859 1.82459 1.83572 1.82443 1.81025 1.81160 1.83521 1.95614 3.09848 3.11519 3.10193 3.10792 3.01126 3.18493 3.12448 3.12532 3.11406 3.15529 -1.84356 1.19759 0.01123 2.56462 -1.90827 -0.02449 1.25846 2.50680 -2.02797 2.41022 -0.14277 1.21394 2.07363 -2.16111 0.16718 2.21563 -1.06083 0.98761 -2.32425 -0.27580 -2.06435 2.26572 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00042 -0.00052 -0.00005 0.00000 -0.00004 0.00006 0.00010 0.00001 -0.00000 0.00005 -0.00025 0.00001 -0.00001 0.00003 -0.00017 -0.00002 -0.00009 -0.00025 0.00016 0.00024 0.00041 0.00011 -0.00013 0.00004 0.00001 -0.00002 0.00008 -0.00008 -0.00028 -0.00008 -0.00035 -0.00022 -0.00021 -0.00011 0.00002 0.00002 -0.00013 0.00007 0.00006 0.00000 0.00000 0.00020 -0.00003 0.00013 0.00028 0.00352 0.00342 0.00415 0.00385 -0.00060 -0.00067 -0.00065 -0.00051 0.00057 0.00003 0.00069 0.00015 0.00017 -0.00037 0.00033 -0.00021 -0.00103 -0.00065 0.00000 0.00033 -0.00042 -0.00052 -0.00005 0.00000 -0.00004 0.00006 0.00010 0.00001 -0.00000 0.00005 -0.00025 0.00001 -0.00001 0.00003 -0.00017 -0.00002 -0.00009 -0.00025 0.00016 0.00024 0.00041 0.00011 -0.00013 0.00004 0.00001 -0.00002 0.00008 -0.00008 -0.00028 -0.00008 -0.00035 -0.00022 -0.00021 -0.00011 0.00002 0.00002 -0.00013 0.00007 0.00006 0.00000 0.00000 0.00020 -0.00003 0.00013 0.00028 0.00352 0.00342 0.00415 0.00385 -0.00060 -0.00067 -0.00065 -0.00051 0.00057 0.00003 0.00069 0.00015 0.00017 -0.00037 0.00033 -0.00021 -0.00103 -0.00065 1.82227 3.25037 3.15999 3.04537 3.15240 1.82311 1.87755 1.88898 1.91140 1.89042 1.82189 1.86570 3.31508 1.82303 1.82180 1.84083 1.91022 1.87642 1.88840 1.89212 1.42668 1.51733 2.47678 2.51831 1.45152 1.48864 1.82460 1.83570 1.82451 1.81016 1.81132 1.83514 1.95579 3.09826 3.11498 3.10182 3.10795 3.01129 3.18480 3.12455 3.12538 3.11406 3.15529 -1.84336 1.19755 0.01137 2.56491 -1.90475 -0.02107 1.26261 2.51065 -2.02857 2.40955 -0.14343 1.21343 2.07420 -2.16108 0.16787 2.21577 -1.06066 0.98724 -2.32392 -0.27602 -2.06538 2.26506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.004107 0.000762 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.758721e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.5365318244 17 17 17 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=141 Grimme-D3(BJ) -0.0132518092 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.672698 0.000000 0.964305 5.124328 0.000000 1.719846 3.693705 2.234419 0.000000 1.672417 5.727968 2.167352 2.219855 0.000000 1.611812 3.616054 2.121058 2.293076 3.126033 0.000000 2.667981 6.397397 3.121583 4.149609 2.980312 2.985251 0.000000 1.668205 5.684170 2.174776 3.202408 2.217346 2.222448 1.000361 0.000000 4.095232 0.964748 4.690010 3.142485 5.025057 3.094360 5.671063 4.992522 0.000000 3.453201 1.550551 4.028901 2.894307 4.597173 2.224227 4.880591 4.226287 0.987261 0.000000 3.060636 6.961233 3.550772 4.404229 2.817834 3.686882 0.964103 1.553875 6.172604 5.474787 0.000000 3.025972 3.778279 3.581544 3.654290 4.323323 1.569588 3.190252 2.871418 3.238427 2.298013 3.990800 0.000000 2.671682 6.482584 3.108498 2.968761 0.999573 4.084325 3.530733 2.962204 5.739527 5.408070 3.100088 5.188794 0.000000 3.064919 6.219238 3.554215 2.788960 1.553112 4.363181 4.298709 3.661392 5.487525 5.320324 3.918917 5.497163 0.964057 0.000000 2.712335 3.375787 3.182520 0.993578 2.977331 3.060842 5.055865 4.141321 2.887717 2.964422 5.262959 4.264608 3.534585 3.091644 0.000000 3.069208 2.441904 3.617998 1.547634 3.629943 2.890706 5.223207 4.363839 1.928738 2.148129 5.538663 3.831889 4.256497 3.866616 0.974108 0.000000 2.622657 3.163777 3.073185 3.036155 4.091122 1.011414 3.576190 3.001284 2.736234 1.754394 4.355212 0.964701 5.022135 5.249960 3.615150 3.179989 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7462,-.0314,.8096;-3.8419,.0181,-.0742;.9453,-.0387,1.7532;-.3905,1.2147,.4735;1.7891,1.056,.0837;-.4506,-1.0767,.5394;2.2694,-1.8411,-.4245;1.7173,-1.16,.0572;-3.0756,.0396,-.6599;-2.462,-.6493,-.3083;2.9398,-1.3257,-.8875;-.883,-2.3189,-.3169;2.4152,1.6863,-.3744;1.8622,2.4334,-.6303;-1.0604,1.9068,.2297;-1.8214,1.3893,-.0898;-1.2204,-1.703,.3445; 1.9797202 1.1160647 0.7806118 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= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.399852011844 -458.399852012 1 4.568347695965e+02 -1.644302603426e+03 4.545378758404e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.02D+01 1.54D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.14D+00 1.58D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.70D-02 1.86D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.17D-05 9.87D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.28D-07 4.74D-05. 37 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.61D-10 1.43D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.06D-13 4.09D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.05D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 296 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.909 -0.306 71.445 -0.223 0.168 66.022 67.473 -0.558 65.061 -0.664 -0.029 60.560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1165.600S Tue Jul 18 13:28:01 2023 -19.11578 -19.10840 -19.10180 -19.10165 -19.09359 -19.05972 -1.00777 -0.99244 -0.98890 -0.98578 -0.97917 -0.91302 -0.52597 -0.51641 -0.51195 -0.50861 -0.49955 -0.42312 -0.40433 -0.39021 -0.38491 -0.38076 -0.36189 -0.31503 -0.31234 -0.30714 -0.30511 -0.30025 -0.27023 -0.26905 0.01607 0.04908 0.06184 0.08276 0.09223 0.10505 0.11820 0.12996 0.13567 0.14808 0.15128 0.15933 0.17044 0.17607 0.18438 0.18831 0.19802 0.20119 0.22511 0.22666 0.23511 0.24362 0.25275 0.25489 0.26464 0.27707 0.28695 0.30477 0.31226 0.31609 0.32033 0.32537 0.36185 0.39011 0.47320 0.50616 0.52379 0.52982 0.53807 0.56331 0.59188 0.59397 0.60062 0.62136 0.63694 0.64512 0.93253 0.94894 0.95801 0.96956 0.97902 0.98428 1.00758 1.01178 1.01686 1.02093 1.04795 1.05756 1.07049 1.08397 1.10525 1.12428 1.21214 1.22017 1.22288 1.25763 1.26502 1.28886 1.30780 1.31803 1.32677 1.34333 1.35548 1.39034 1.40941 1.44499 1.46952 1.48301 1.48676 1.49022 1.50307 1.55176 1.57350 1.59470 1.60683 1.63334 1.63714 1.67370 1.75179 1.75899 1.76842 1.78231 1.86619 2.03042 2.05467 2.06802 2.08092 2.08717 2.26295 2.33161 2.44438 2.45799 2.49028 2.52847 2.53668 2.56455 2.60382 2.62352 2.69102 2.72503 2.76220 2.78331 2.80052 2.87893 2.89286 3.07882 3.08463 3.08801 3.10199 3.12422 3.12675 3.14205 3.14745 3.16403 3.17692 3.19787 3.21403 3.23146 3.30592 3.33004 3.33693 3.34261 3.36085 3.67278 3.70214 3.70853 3.72130 3.75429 3.89774 3.91078 3.92037 3.93883 3.94346 3.98182 4.95785 4.96151 4.97161 5.00777 5.01285 5.20578 5.21537 5.33393 5.34476 5.34970 5.39561 5.42139 5.61103 5.63831 5.66034 5.68836 5.70484 5.76449 49.87655 49.88245 49.90918 49.91214 49.93219 50.02247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.124661 0.312964 0.281533 0.394105 0.421160 0.439957 -0.764154 0.419622 -0.744354 0.417227 0.306496 0.311433 -0.765949 0.307247 -0.807893 0.373083 -0.777816 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.843128 -0.038036 -0.014163 -0.037542 -0.040705 -0.026426 -1.00000 -1.26621162e+00 -6.65198265e-01 2.54307478e-01 7.39086309e+01 -3.05554949e-01 7.14452200e+01 -2.22706487e-01 1.67850003e-01 6.60223494e+01 -9.2880 -3.7888 -0.0011 -0.0009 -0.0008 12.5185 21.1630 25.9011 47.7014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7128 25.3794 47.5039 53.9262 60.8483 81.4113 94.2308 104.1842 161.9424 182.4169 209.6849 221.2118 242.5172 255.2103 278.6146 301.0863 404.0097 415.4770 442.7725 475.7835 512.2609 545.6262 551.3238 620.6250 802.7118 816.3039 864.4331 886.9947 982.2358 1608.9518 1617.1459 1630.9515 1642.5332 1663.3943 2831.4256 3028.7313 3095.3761 3234.0158 3341.3435 3612.7055 3823.4488 3830.1402 3831.6032 3834.8189 3837.2939 5.6538 7.5039 3.2699 4.8139 4.0601 1.6685 2.9012 1.3062 6.0211 6.6939 1.1332 4.6909 1.2125 4.0428 5.8451 5.6787 1.0694 1.0648 1.0823 1.0709 1.0643 1.0444 1.0673 1.0372 1.0352 1.0433 1.0415 1.0486 1.0384 1.0746 1.0702 1.0666 1.0668 1.0675 1.0773 1.0732 1.0710 1.0669 1.0660 1.0668 1.0666 1.0654 1.0666 1.0656 1.0657 0.0013 0.0028 0.0043 0.0082 0.0089 0.0065 0.0152 0.0084 0.0930 0.1312 0.0294 0.1352 0.0420 0.1551 0.2673 0.3033 0.1028 0.1083 0.1250 0.1428 0.1645 0.1832 0.1911 0.2354 0.3930 0.4096 0.4586 0.4861 0.5902 1.6390 1.6490 1.6716 1.6958 1.7402 5.0884 5.8001 6.0459 6.5743 7.0123 8.2038 9.1866 9.2084 9.2258 9.2332 9.2454 4.3317 2.7108 39.6955 24.0564 7.0727 125.9674 13.6084 258.1947 4.2799 14.2084 160.0746 56.9876 221.4588 18.1941 100.2006 188.2276 204.7352 78.6226 200.3463 161.1955 95.3996 170.8043 68.7048 118.8228 239.2882 320.7644 168.5680 323.3145 190.9465 188.4445 40.9643 180.7612 155.3199 73.2097 2785.4567 1761.0605 2053.2155 1078.6281 1130.0731 662.4860 25.6021 154.7792 50.2526 88.4105 90.5762 -0.03 0.00 -0.09 -0.08 -0.00 0.50 -0.13 0.01 -0.07 -0.00 -0.01 -0.19 0.05 0.00 0.03 -0.00 -0.01 -0.19 0.13 -0.01 0.12 0.06 -0.00 0.04 -0.24 0.01 0.30 -0.14 0.01 0.12 0.20 -0.02 0.21 -0.02 0.12 -0.37 0.11 0.00 0.11 0.17 0.06 0.15 0.01 -0.00 -0.22 -0.07 -0.00 -0.03 0.01 -0.01 -0.23 0.00 -0.01 -0.00 0.00 -0.01 -0.03 -0.01 -0.00 0.00 -0.04 0.01 0.18 -0.10 -0.04 -0.17 0.03 0.01 -0.15 0.17 -0.09 0.29 0.10 -0.05 0.17 0.01 0.12 -0.01 0.03 0.08 -0.12 0.16 -0.11 0.25 0.08 0.12 -0.34 -0.16 -0.08 -0.31 -0.20 -0.09 -0.26 -0.06 0.04 0.31 -0.05 0.07 0.21 0.05 0.02 -0.27 -0.00 0.15 -0.05 -0.03 -0.18 -0.04 0.01 0.14 -0.05 -0.08 0.07 0.04 0.08 0.03 -0.04 0.05 0.08 -0.04 -0.14 -0.03 0.01 -0.07 0.05 -0.02 -0.02 -0.10 -0.02 0.03 -0.06 -0.03 -0.05 -0.13 0.04 0.15 0.04 -0.03 0.20 -0.08 -0.04 0.49 0.34 0.57 -0.16 0.02 0.10 -0.11 -0.03 0.07 0.09 0.02 -0.04 -0.08 -0.06 -0.03 -0.10 0.07 -0.10 -0.07 -0.05 -0.04 -0.05 -0.03 0.00 -0.01 -0.12 -0.05 -0.11 -0.03 0.04 0.27 0.23 -0.03 0.09 0.08 -0.03 -0.06 0.03 -0.05 -0.10 0.03 0.01 0.07 0.43 -0.10 -0.22 -0.08 0.17 0.08 -0.23 -0.07 0.34 0.14 0.48 -0.05 -0.01 0.04 -0.05 0.01 0.01 -0.16 0.01 0.11 -0.07 0.05 0.25 0.09 -0.04 0.11 -0.08 0.03 0.25 0.00 0.05 0.06 -0.02 -0.09 0.10 0.03 -0.01 0.05 -0.11 0.19 -0.04 -0.09 0.10 0.10 0.05 -0.02 0.05 0.08 -0.03 -0.01 -0.34 0.30 -0.24 0.22 0.12 -0.23 -0.01 -0.20 -0.04 -0.04 -0.34 -0.38 0.04 0.04 -0.08 0.04 0.01 -0.04 0.11 -0.05 -0.13 -0.04 -0.02 0.01 0.08 0.04 0.03 -0.02 -0.02 0.01 0.03 0.03 -0.02 -0.09 0.01 -0.01 -0.00 -0.06 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.09 0.03 0.04 0.06 0.00 0.02 -0.04 -0.02 -0.01 0.03 -0.03 -0.05 -0.11 0.01 -0.04 0.07 0.45 0.84 0.06 0.05 -0.06 0.04 0.06 -0.04 0.02 -0.08 -0.01 0.14 -0.02 0.14 -0.08 0.01 0.02 0.14 -0.02 0.13 0.04 -0.12 0.03 0.02 0.01 0.05 0.04 0.11 0.04 0.02 -0.03 0.01 0.07 -0.03 0.06 -0.15 -0.03 -0.06 -0.08 0.03 -0.05 -0.40 0.01 -0.55 0.02 0.14 0.02 -0.05 0.02 -0.04 0.01 0.23 0.46 0.04 -0.14 -0.02 0.04 -0.13 -0.03 0.00 0.19 -0.03 0.03 -0.01 0.06 -0.02 0.01 0.01 0.04 -0.02 0.06 0.02 -0.04 0.02 -0.00 -0.01 0.02 0.01 0.03 0.03 -0.04 0.03 -0.06 0.00 0.02 0.00 -0.04 -0.01 -0.02 -0.02 0.01 -0.01 0.59 -0.04 0.77 0.00 0.05 -0.01 -0.02 -0.02 -0.03 -0.00 0.04 0.11 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.00 0.05 -0.00 -0.02 0.02 -0.02 -0.06 0.13 0.01 -0.02 0.04 -0.02 0.22 -0.25 0.06 0.17 0.20 -0.14 -0.18 -0.21 -0.03 -0.16 0.17 0.14 -0.17 0.21 0.13 -0.10 -0.00 -0.05 -0.17 -0.05 -0.05 -0.18 0.16 0.09 -0.13 -0.15 -0.10 0.16 0.18 -0.13 0.17 0.21 -0.08 0.26 -0.16 0.10 0.21 -0.06 0.06 -0.13 -0.22 -0.03 -0.06 0.00 -0.03 -0.17 -0.43 -0.02 -0.05 -0.04 -0.03 0.18 0.23 0.07 -0.05 -0.07 0.02 0.01 0.06 -0.01 0.04 -0.04 -0.03 0.02 -0.06 -0.06 -0.22 -0.30 -0.10 -0.01 -0.08 -0.04 0.03 -0.03 -0.03 0.03 0.00 0.04 -0.06 -0.04 0.04 -0.09 -0.06 0.04 0.29 0.35 0.11 0.23 0.45 0.10 0.01 0.04 0.00 0.00 0.01 0.00 0.42 0.66 0.57 0.01 0.00 -0.00 -0.01 0.03 0.02 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.04 -0.02 -0.06 -0.01 0.01 -0.05 0.01 -0.02 -0.01 0.05 -0.07 0.06 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.02 0.02 0.08 -0.01 -0.19 0.02 -0.03 0.01 -0.10 -0.06 -0.10 0.45 0.07 0.39 -0.13 -0.10 -0.09 0.08 -0.06 0.01 -0.02 -0.01 -0.06 -0.05 0.18 -0.08 -0.05 0.07 0.05 -0.11 0.06 0.01 0.23 -0.21 0.09 0.33 -0.14 0.12 -0.07 0.09 0.05 -0.25 0.20 -0.07 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.06 -0.07 0.03 0.11 -0.11 -0.05 -0.15 0.26 -0.09 -0.01 0.01 -0.04 0.03 -0.16 0.07 -0.05 0.01 -0.04 0.03 -0.05 -0.02 -0.04 -0.03 0.01 0.05 0.02 -0.06 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.01 0.04 0.02 0.04 -0.02 -0.20 -0.01 0.02 0.02 0.28 -0.60 0.68 -0.03 -0.03 0.02 -0.02 -0.03 0.02 0.03 -0.03 0.00 -0.00 -0.02 0.05 0.03 0.04 -0.04 0.04 -0.15 0.21 0.11 -0.15 0.12 0.06 -0.22 0.20 -0.10 0.23 0.04 0.21 0.16 -0.05 -0.10 -0.13 0.02 0.03 -0.05 -0.03 0.05 -0.09 0.06 0.03 -0.05 0.03 0.08 -0.10 -0.14 0.03 -0.01 0.00 0.03 -0.48 0.42 0.14 0.15 -0.11 0.10 0.14 -0.05 -0.12 0.16 -0.04 -0.07 0.06 -0.01 -0.16 -0.02 -0.10 0.32 -0.26 -0.15 -0.02 0.02 -0.00 0.40 -0.30 -0.17 -0.06 0.19 -0.13 0.03 -0.18 0.01 0.10 -0.08 -0.06 -0.18 0.20 0.14 -0.18 0.25 0.20 -0.03 -0.01 -0.02 -0.01 0.03 0.03 -0.17 0.18 0.13 -0.10 0.04 -0.10 -0.04 -0.07 0.04 -0.14 -0.12 0.10 -0.09 0.13 -0.02 -0.07 0.09 -0.03 0.04 -0.01 0.02 0.28 0.31 0.01 0.04 -0.02 -0.01 0.26 0.32 0.01 0.09 0.10 0.02 -0.08 -0.11 0.20 -0.28 -0.21 -0.16 0.03 -0.01 -0.02 0.13 0.07 -0.03 0.07 -0.06 0.04 -0.02 -0.16 0.01 0.08 -0.13 -0.07 -0.31 -0.26 0.02 -0.10 -0.11 0.07 -0.13 -0.13 0.07 0.01 0.02 -0.00 0.06 -0.08 0.03 -0.28 -0.11 -0.10 -0.05 0.02 0.01 0.01 -0.05 0.02 0.81 -0.35 -0.18 -0.03 0.04 0.19 -0.11 0.03 -0.08 -0.05 0.00 0.11 0.01 0.01 0.02 -0.06 0.11 -0.20 -0.00 0.01 0.00 0.02 -0.00 -0.05 0.06 -0.12 -0.05 0.11 0.05 0.01 -0.01 -0.01 0.01 0.10 0.04 -0.07 0.00 -0.01 -0.02 0.03 -0.06 0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.00 -0.27 0.46 -0.35 -0.09 -0.38 0.02 0.03 0.07 0.08 0.06 0.01 0.07 0.06 0.02 -0.16 -0.00 0.00 0.01 -0.00 0.05 -0.06 0.02 -0.03 0.02 -0.35 -0.15 0.41 0.02 -0.05 -0.02 -0.05 -0.17 0.11 0.00 0.00 -0.01 -0.05 -0.02 0.02 -0.00 0.01 0.00 0.09 -0.08 -0.09 0.03 0.02 -0.03 -0.01 -0.05 -0.00 -0.13 0.25 -0.17 0.29 0.68 -0.06 0.03 0.01 -0.07 -0.13 -0.02 -0.18 -0.09 0.02 0.21 0.00 -0.01 -0.01 -0.04 -0.12 0.10 0.01 -0.02 0.01 -0.18 -0.10 0.19 -0.06 0.15 0.07 0.27 0.03 0.09 -0.00 0.00 0.02 0.11 0.06 -0.05 0.00 0.01 0.01 0.03 -0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.04 -0.02 0.01 -0.02 0.01 0.12 -0.17 -0.04 0.05 0.06 0.03 0.29 -0.23 0.02 -0.08 0.07 0.04 0.02 -0.03 -0.01 -0.30 -0.35 0.08 -0.00 0.00 0.00 -0.01 -0.03 -0.05 -0.22 0.49 0.23 0.13 0.07 0.00 0.02 0.02 -0.01 -0.36 -0.19 0.21 -0.01 -0.00 -0.00 0.03 -0.08 0.03 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.00 -0.02 0.01 -0.05 -0.21 0.01 -0.06 -0.04 0.06 -0.35 0.28 -0.01 0.06 -0.03 -0.11 0.01 -0.03 -0.01 -0.20 -0.28 0.11 -0.00 -0.00 -0.00 0.03 0.03 0.01 -0.18 0.40 0.18 -0.14 -0.07 -0.01 -0.03 -0.01 0.01 0.46 0.25 -0.26 0.01 -0.00 -0.00 -0.01 0.05 -0.04 0.01 0.00 0.00 0.02 -0.01 -0.01 0.04 0.16 0.04 -0.18 -0.16 0.03 0.11 0.12 -0.02 -0.06 0.09 0.06 -0.20 0.18 0.12 0.00 0.00 0.00 0.01 0.03 -0.02 0.01 -0.01 -0.02 -0.11 -0.14 -0.08 0.02 -0.04 -0.02 0.35 0.18 0.02 -0.01 -0.01 0.00 0.10 0.06 -0.06 0.01 0.01 -0.03 -0.18 -0.17 0.70 -0.02 -0.01 0.01 -0.03 0.00 0.02 0.04 0.13 0.03 0.23 0.18 -0.03 -0.03 -0.04 -0.03 0.04 -0.08 -0.07 0.26 -0.22 -0.19 -0.00 -0.00 -0.00 -0.01 -0.04 0.03 0.00 -0.01 -0.02 0.03 0.08 0.10 -0.03 0.05 0.03 -0.48 -0.23 -0.03 0.01 0.01 0.00 -0.08 -0.04 0.05 0.01 0.00 -0.02 -0.26 0.03 0.58 0.03 0.02 -0.00 0.02 0.02 -0.00 -0.00 0.11 -0.02 0.01 -0.14 -0.00 -0.38 -0.44 -0.11 0.05 -0.00 0.05 -0.09 0.03 0.11 0.00 -0.00 0.00 -0.03 0.01 -0.04 0.01 -0.02 -0.00 0.06 0.12 0.18 0.00 -0.00 -0.00 0.21 0.04 0.06 0.01 0.00 -0.00 -0.05 -0.03 0.02 0.02 -0.01 0.00 -0.37 0.58 0.00 -0.02 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.00 -0.07 -0.00 0.27 0.14 -0.35 0.02 0.08 0.14 0.01 -0.11 0.19 0.00 -0.00 0.00 -0.07 0.01 -0.08 -0.02 -0.01 -0.02 0.35 0.55 0.46 -0.00 0.01 0.00 0.12 -0.03 0.07 -0.01 -0.00 -0.00 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.08 -0.15 0.04 -0.01 -0.01 -0.02 0.01 -0.00 -0.03 -0.00 -0.01 -0.00 -0.15 0.06 0.01 -0.24 0.05 0.80 -0.03 -0.09 -0.17 -0.01 -0.02 0.07 -0.00 0.00 -0.00 0.10 -0.01 0.13 -0.01 -0.00 -0.01 0.18 0.29 0.24 0.00 -0.01 -0.01 0.09 -0.00 0.04 0.01 0.00 0.00 -0.03 -0.01 0.02 0.01 0.00 -0.03 0.04 -0.10 0.06 -0.01 -0.01 -0.01 -0.00 -0.03 -0.02 -0.00 0.00 -0.00 0.05 0.25 -0.03 -0.10 -0.00 0.26 0.17 0.37 0.74 0.04 -0.07 0.06 0.01 -0.00 0.01 -0.22 0.02 -0.27 0.00 0.00 0.00 -0.03 -0.05 -0.04 -0.01 0.02 0.02 -0.04 -0.01 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 0.01 -0.00 -0.03 0.01 -0.03 -0.00 0.00 -0.00 0.20 -0.10 -0.07 0.02 -0.00 -0.05 0.08 0.17 0.34 0.00 -0.01 0.02 -0.02 -0.00 -0.02 0.53 -0.07 0.71 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.03 0.00 0.03 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.01 0.03 -0.02 -0.15 -0.14 0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.07 0.31 -0.58 0.68 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 -0.10 -0.16 -0.13 -0.01 0.01 0.00 -0.02 0.02 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.02 0.00 0.00 -0.00 0.25 -0.44 0.31 -0.01 -0.01 -0.00 -0.04 -0.04 -0.01 0.01 -0.01 0.00 -0.14 0.11 0.18 0.00 0.01 -0.00 -0.06 -0.08 0.05 0.01 0.04 -0.05 -0.48 -0.15 0.52 0.03 -0.07 -0.03 -0.14 -0.09 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 0.05 -0.09 0.06 -0.01 0.00 0.00 -0.07 -0.08 -0.05 -0.38 0.31 -0.09 0.13 -0.11 -0.15 -0.01 -0.04 0.00 0.31 0.40 -0.21 0.00 0.01 -0.01 -0.10 -0.03 0.11 -0.16 0.34 0.15 0.15 0.07 0.01 0.04 -0.01 -0.00 -0.29 -0.17 0.15 0.00 0.01 0.00 0.06 -0.09 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.00 0.07 -0.11 0.08 0.02 0.03 -0.00 0.01 0.01 0.02 0.39 -0.33 0.08 0.32 -0.28 -0.37 -0.00 -0.01 0.00 0.11 0.14 -0.08 0.00 0.01 -0.01 -0.14 -0.04 0.14 -0.05 0.12 0.05 0.34 0.18 0.02 -0.04 0.01 0.00 0.29 0.17 -0.15 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.04 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 -0.02 -0.00 0.00 0.18 0.21 0.09 0.22 -0.18 0.03 -0.25 0.23 0.30 -0.01 -0.04 0.00 0.31 0.39 -0.19 -0.00 -0.00 0.00 0.03 -0.00 -0.04 -0.15 0.31 0.14 -0.27 -0.14 -0.01 -0.02 0.00 0.00 0.16 0.09 -0.08 -0.00 -0.03 -0.00 -0.14 0.23 -0.05 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.04 -0.05 0.04 -0.01 0.01 0.00 0.42 0.49 0.19 -0.18 0.16 -0.04 0.13 -0.11 -0.12 0.00 0.01 -0.00 -0.09 -0.11 0.05 0.00 0.00 -0.01 -0.08 -0.04 0.05 0.04 -0.09 -0.04 0.12 0.06 0.01 0.02 -0.00 -0.00 -0.13 -0.07 0.07 -0.01 -0.06 -0.00 -0.30 0.50 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.05 0.04 -0.02 0.10 0.11 -0.07 0.73 0.60 0.20 -0.01 0.01 0.01 0.08 -0.11 -0.07 -0.00 0.00 -0.00 0.04 -0.06 0.03 -0.01 -0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.03 0.02 -0.01 0.38 0.40 -0.29 0.02 0.01 -0.00 0.03 -0.04 -0.02 -0.45 0.51 0.38 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 -0.03 0.00 -0.00 -0.00 -0.03 -0.03 0.02 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.33 -0.32 0.12 0.41 0.45 -0.31 -0.13 -0.10 -0.04 -0.02 0.02 0.02 0.29 -0.35 -0.25 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.00 0.02 -0.00 0.01 0.01 -0.03 -0.03 0.02 0.01 -0.04 0.02 -0.02 0.02 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.61 -0.58 0.22 -0.21 -0.22 0.15 0.12 0.11 0.03 0.01 -0.01 -0.01 -0.17 0.20 0.15 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.04 0.04 -0.01 -0.04 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.07 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.06 0.05 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.04 -0.04 0.02 -0.62 0.69 -0.33 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.06 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.03 -0.02 0.79 0.50 0.33 -0.00 0.00 0.00 -0.01 0.00 -0.06 -0.00 -0.00 0.00 0.21 -0.01 0.97 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.03 0.03 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.46 -0.00 0.34 -0.01 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.02 -0.00 0.02 -0.02 0.01 0.01 -0.01 -0.27 0.53 0.56 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 -0.03 -0.03 0.00 0.00 0.00 0.66 0.00 -0.48 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.00 0.03 0.02 -0.05 0.03 0.01 0.01 -0.01 -0.19 0.37 0.39 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 0.03 0.00 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.70 0.51 -0.49 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.00 0.00 -0.00 0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 -0.02 0.00 -0.01 -0.01 0.03 -0.05 0.02 -0.55 0.78 -0.27 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 107.05556 911.61430 1617.05784 2311.95746 0.99997 0.00781 -0.00207 -0.00781 0.99997 0.00201 0.00209 -0.00199 1.0 asymmetric 1 0.09501 0.05356 0.03746 1.97972 1.11606 0.78061 341679.3 28.36 36.52 68.35 77.59 87.55 117.13 135.58 149.90 233.00 262.46 301.69 318.27 348.93 367.19 400.86 433.20 581.28 597.78 637.05 684.55 737.03 785.03 793.23 892.94 1154.92 1174.48 1243.73 1276.19 1413.22 2314.92 2326.71 2346.58 2363.24 2393.25 4073.79 4357.67 4453.56 4653.03 4807.45 5197.88 5501.09 5510.72 5512.82 5517.45 5521.01 0.130139 0.145791 0.146735 0.085535 -458.269713 -458.254061 -458.253117 -458.314317 91.485 49.069 128.807 0.000 0.000 0.000 0.889 2.981 39.921 0.889 2.981 29.612 89.708 43.108 59.274 1 0.593 1.986 6.663 2 0.593 1.985 6.161 3 0.595 1.979 4.919 4 0.596 1.976 4.668 5 0.597 1.973 4.429 6 0.600 1.962 3.857 7 0.603 1.953 3.570 8 0.605 1.946 3.374 9 0.622 1.889 2.527 10 0.630 1.864 2.304 11 0.642 1.826 2.046 12 0.648 1.809 1.949 13 0.659 1.775 1.784 14 0.666 1.754 1.694 15 0.679 1.713 1.542 16 0.693 1.672 1.411 17 0.769 1.461 0.948 18 0.779 1.437 0.907 19 0.802 1.377 0.818 20 0.832 1.304 0.722 21 0.867 1.223 0.628 22 0.901 1.149 0.553 23 0.907 1.137 0.541 24 0.981 0.988 0.416 0.453738e-39 -39.343194 -90.591053 0.328423e+21 20.516433 47.240833 0.157701e-52 -52.802166 -121.581480 1 0.105082e+02 1.021529 2.352157 2 0.815996e+01 0.911688 2.099239 3 0.435273e+01 0.638762 1.470803 4 0.383192e+01 0.583417 1.343367 5 0.339339e+01 0.530633 1.221829 6 0.252911e+01 0.402967 0.927867 7 0.218029e+01 0.338513 0.779456 8 0.196823e+01 0.294075 0.677133 9 0.124763e+01 0.096085 0.221245 10 0.110013e+01 0.041444 0.095427 11 0.947331e+00 -0.023498 -0.054107 12 0.893726e+00 -0.048795 -0.112356 13 0.807591e+00 -0.092809 -0.213700 14 0.762843e+00 -0.117565 -0.270702 15 0.690566e+00 -0.160795 -0.370244 16 0.631248e+00 -0.199800 -0.460057 17 0.439869e+00 -0.356676 -0.821278 18 0.424077e+00 -0.372555 -0.857840 19 0.389565e+00 -0.409420 -0.942724 20 0.352786e+00 -0.452488 -1.041893 21 0.317330e+00 -0.498488 -1.147812 22 0.288825e+00 -0.539366 -1.241935 23 0.284284e+00 -0.546247 -1.257780 24 0.235479e+00 -0.628048 -1.446134 0.114146e+08 7.057462 16.250406 1 0.110201e+02 1.042186 2.399721 2 0.867527e+01 0.938283 2.160476 3 0.488135e+01 0.688540 1.585423 4 0.436441e+01 0.639925 1.473482 5 0.393003e+01 0.594395 1.368646 6 0.307806e+01 0.488277 1.124299 7 0.273688e+01 0.437256 1.006820 8 0.253074e+01 0.403248 0.928513 9 0.184409e+01 0.265782 0.611986 10 0.170842e+01 0.232595 0.535570 11 0.157118e+01 0.196227 0.451830 12 0.152408e+01 0.183009 0.421393 13 0.144984e+01 0.161321 0.371456 14 0.141210e+01 0.149866 0.345079 15 0.135257e+01 0.131161 0.302009 16 0.130528e+01 0.115703 0.266417 17 0.116595e+01 0.066679 0.153533 18 0.115562e+01 0.062816 0.144639 19 0.113385e+01 0.054554 0.125616 20 0.111193e+01 0.046077 0.106097 21 0.109220e+01 0.038301 0.088192 22 0.107743e+01 0.032387 0.074574 23 0.107517e+01 0.031476 0.072476 24 0.105268e+01 0.022295 0.051335 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.660851e+06 5.820104 13.401284 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2184 -1.6908 0.6464 3.6925 -59.2433 -62.5714 -44.4407 4.6274 -2.9045 0.9229 -3.8249 -7.1529 10.9778 4.6274 -2.9045 0.9229 -64.5077 0.0184 8.1268 -14.1997 -9.6813 17.0518 11.7335 -0.7755 -12.4367 -2.4632 -1000.5637 -651.4407 -108.4431 -52.5358 -83.4181 86.1618 -10.5015 -1.4059 0.4844 -369.8897 -216.9820 -124.6006 13.2641 14.3477 -1.0471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.399852 1.052E-9 5.098E-6 0.1301388 0.1457911 -458.2540609 -458.2531168 -458.3143173 2.984712,-6.5252304,3.5405184,3.6575744,-4.7960945,-0.2621394 C01 [X(H11O6)] 1.0958272 0.7237952 0.6210766 -1.5161112 -0.091092 -0.4117077 -0.1000222 -1.7114563 0.0795017 -0.4003454 0.0887769 -1.2454408 0.2729975 -0.0657752 0.034924 0.0030909 0.3752425 0.0033718 0.0314485 0.0107257 0.4258551 0.2770422 0.0244273 0.1095543 0.0210848 0.3531168 -0.0337239 0.107868 -0.0298492 0.19307 0.4655482 -0.2375729 -0.0409786 -0.2410732 1.1632242 0.0376106 -0.0664976 0.1135807 0.3575081 1.307965 0.1518 0.239705 0.1058206 0.3493147 0.0136402 0.18464 0.0150941 0.4490942 0.7384256 0.1506094 0.4957678 0.145108 0.43479 0.2396647 0.5531721 0.2838442 1.0839901 -0.6911233 -0.0647246 0.1416341 -0.0671043 -1.2965884 0.1702378 0.151572 0.2135663 -1.0116279 0.3582706 0.1536578 -0.1054442 0.101519 1.1221975 -0.3989373 -0.0800346 -0.4290334 0.6355524 -0.7189516 0.136506 -0.1428373 0.1006259 -1.1534975 -0.105464 -0.1237605 -0.107656 -1.0415504 0.3906073 -0.1982752 -0.0063738 -0.2220604 1.0247404 0.1144552 -0.0130062 0.0985006 0.4524032 0.259725 -0.0424124 -0.0500702 0.0163925 0.388627 0.0433987 -0.0883784 0.0229381 0.3962697 0.3914765 -0.0720262 0.0312438 -0.0467067 0.3040938 0.0721204 -0.0112932 0.0201856 0.3509298 -1.3766145 -0.0686354 -0.1247045 -0.0915599 -0.6465651 0.0072472 -0.088389 0.0164758 -0.97042 0.3719729 -0.021327 -0.0193501 0.0502597 0.2350562 -0.0097045 -0.0104201 -0.0232713 0.4410027 -0.9586771 0.0793564 0.0353796 0.037571 -1.3359659 -0.1114534 0.0335648 -0.1129221 -0.9563287 0.4960903 0.0706285 0.1087271 0.1096498 0.4169048 0.1431905 0.1236949 0.0789115 0.6366427 -1.0686434 0.0948556 -0.2954694 0.0774044 -1.0232346 -0.2651555 -0.3038351 -0.2598676 -1.1969504 69.3670814|0.8014142|73.494881|2.8968024|0.5658209|68.514238 -0.000002070 0.000000588 0.000007120 -0.000000176 -0.000002494 0.000001994 0.000002212 0.000000538 0.000001017 -0.000000959 0.000004288 0.000001402 0.000012795 0.000001054 0.000001547 -0.000009839 -0.000012559 -0.000005632 -0.000003150 -0.000002485 -0.000000047 0.000001313 0.000005269 -0.000004889 -0.000011795 0.000003417 -0.000003549 0.000003250 -0.000008636 -0.000000994 0.000000968 0.000000206 -0.000001796 -0.000006780 -0.000004582 0.000001036 -0.000004268 0.000002192 -0.000002495 0.000001798 -0.000001313 -0.000003616 0.000002311 0.000001112 0.000001186 0.000003912 0.000000137 0.000004798 0.000010477 0.000013270 0.000002916 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2396,-.6256,-.8924;1.4335,3.2605,1.4113;.7769,-.7738,-1.6793;-.3473,.991,-.8956;-1.35,-.9476,-1.3004;1.2174,-.1762,.3076;.0275,-2.9092,.4708;.1102,-2.0673,-.0631;.7401,2.6086,1.5694;1.1777,1.7317,1.4502;-.872,-3.214,.3044;1.6451,-.4934,1.7841;-2.304,-1.1536,-1.5163;-2.7414,-.2945,-1.5232;-.6951,1.92,-.8399;-.2652,2.2804,-.0435;1.8025,.1368,1.0709; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2396,-.6256,-.8924;1.4335,3.2605,1.4113;.7769,-.7738,-1.6793;-.3473,.991,-.8956;-1.35,-.9476,-1.3004;1.2174,-.1762,.3076;.0275,-2.9092,.4708;.1102,-2.0673,-.0631;.7401,2.6086,1.5694;1.1777,1.7317,1.4502;-.872,-3.214,.3044;1.6451,-.4934,1.7841;-2.304,-1.1536,-1.5163;-2.7414,-.2945,-1.5232;-.6951,1.92,-.8399;-.2652,2.2804,-.0435;1.8025,.1368,1.0709; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.5365318244 17 17 17 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=141 Grimme-D3(BJ) -0.0132518092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.672698 0.000000 0.964305 5.124328 0.000000 1.719846 3.693705 2.234419 0.000000 1.672417 5.727968 2.167352 2.219855 0.000000 1.611812 3.616054 2.121058 2.293076 3.126033 0.000000 2.667981 6.397397 3.121583 4.149609 2.980312 2.985251 0.000000 1.668205 5.684170 2.174776 3.202408 2.217346 2.222448 1.000361 0.000000 4.095232 0.964748 4.690010 3.142485 5.025057 3.094360 5.671063 4.992522 0.000000 3.453201 1.550551 4.028901 2.894307 4.597173 2.224227 4.880591 4.226287 0.987261 0.000000 3.060636 6.961233 3.550772 4.404229 2.817834 3.686882 0.964103 1.553875 6.172604 5.474787 0.000000 3.025972 3.778279 3.581544 3.654290 4.323323 1.569588 3.190252 2.871418 3.238427 2.298013 3.990800 0.000000 2.671682 6.482584 3.108498 2.968761 0.999573 4.084325 3.530733 2.962204 5.739527 5.408070 3.100088 5.188794 0.000000 3.064919 6.219238 3.554215 2.788960 1.553112 4.363181 4.298709 3.661392 5.487525 5.320324 3.918917 5.497163 0.964057 0.000000 2.712335 3.375787 3.182520 0.993578 2.977331 3.060842 5.055865 4.141321 2.887717 2.964422 5.262959 4.264608 3.534585 3.091644 0.000000 3.069208 2.441904 3.617998 1.547634 3.629943 2.890706 5.223207 4.363839 1.928738 2.148129 5.538663 3.831889 4.256497 3.866616 0.974108 0.000000 2.622657 3.163777 3.073185 3.036155 4.091122 1.011414 3.576190 3.001284 2.736234 1.754394 4.355212 0.964701 5.022135 5.249960 3.615150 3.179989 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7462,-.0314,.8096;-3.8419,.0181,-.0742;.9453,-.0387,1.7532;-.3905,1.2147,.4735;1.7891,1.056,.0837;-.4506,-1.0767,.5394;2.2694,-1.8411,-.4245;1.7173,-1.16,.0572;-3.0756,.0396,-.6599;-2.462,-.6493,-.3083;2.9398,-1.3257,-.8875;-.883,-2.3189,-.3169;2.4152,1.6863,-.3744;1.8622,2.4334,-.6303;-1.0604,1.9068,.2297;-1.8214,1.3893,-.0898;-1.2204,-1.703,.3445; 1.9797202 1.1160647 0.7806118 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= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.399852011837 -458.399852012 1 4.568347719776e+02 -1.644302604389e+03 4.545378744221e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT40.200S Tue Jul 18 13:28:07 2023 -19.11578 -19.10840 -19.10180 -19.10166 -19.09359 -19.05972 -1.00777 -0.99244 -0.98890 -0.98578 -0.97917 -0.91302 -0.52597 -0.51641 -0.51195 -0.50861 -0.49955 -0.42312 -0.40433 -0.39021 -0.38491 -0.38076 -0.36189 -0.31503 -0.31234 -0.30714 -0.30511 -0.30025 -0.27023 -0.26905 0.01607 0.04908 0.06184 0.08276 0.09223 0.10505 0.11820 0.12996 0.13567 0.14808 0.15128 0.15933 0.17044 0.17607 0.18438 0.18831 0.19802 0.20119 0.22511 0.22666 0.23511 0.24362 0.25275 0.25489 0.26464 0.27707 0.28695 0.30477 0.31226 0.31609 0.32033 0.32537 0.36185 0.39011 0.47320 0.50616 0.52379 0.52982 0.53807 0.56331 0.59188 0.59397 0.60062 0.62136 0.63694 0.64512 0.93253 0.94894 0.95801 0.96956 0.97902 0.98428 1.00758 1.01178 1.01686 1.02093 1.04795 1.05756 1.07049 1.08397 1.10525 1.12428 1.21214 1.22017 1.22288 1.25763 1.26502 1.28886 1.30780 1.31803 1.32677 1.34333 1.35548 1.39034 1.40941 1.44499 1.46952 1.48301 1.48676 1.49022 1.50307 1.55176 1.57350 1.59470 1.60683 1.63334 1.63714 1.67370 1.75179 1.75899 1.76842 1.78231 1.86619 2.03042 2.05467 2.06802 2.08092 2.08717 2.26295 2.33161 2.44438 2.45799 2.49028 2.52847 2.53668 2.56455 2.60382 2.62352 2.69102 2.72503 2.76220 2.78331 2.80052 2.87893 2.89286 3.07882 3.08463 3.08801 3.10199 3.12422 3.12675 3.14205 3.14745 3.16403 3.17692 3.19787 3.21403 3.23146 3.30592 3.33004 3.33693 3.34261 3.36085 3.67278 3.70214 3.70853 3.72130 3.75429 3.89774 3.91078 3.92037 3.93883 3.94346 3.98182 4.95785 4.96151 4.97161 5.00777 5.01285 5.20578 5.21537 5.33393 5.34476 5.34970 5.39561 5.42139 5.61103 5.63831 5.66034 5.68836 5.70484 5.76449 49.87655 49.88245 49.90918 49.91214 49.93219 50.02247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.124660 0.312964 0.281533 0.394105 0.421160 0.439957 -0.764154 0.419622 -0.744354 0.417227 0.306496 0.311433 -0.765949 0.307247 -0.807894 0.373083 -0.777816 -1.00000 -3.2184 -1.6908 0.6464 3.6925 -59.2433 -62.5714 -44.4407 4.6274 -2.9045 0.9229 -3.8249 -7.1529 10.9778 4.6274 -2.9045 0.9229 -64.5077 0.0184 8.1268 -14.1997 -9.6813 17.0518 11.7335 -0.7755 -12.4367 -2.4632 -1000.5636 -651.4407 -108.4431 -52.5358 -83.4181 86.1618 -10.5015 -1.4059 0.4844 -369.8897 -216.9820 -124.6006 13.2641 14.3477 -1.0471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF43 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.399852 RMSD=1.386e-09 Dipole=1.0958273,0.7237951,0.6210766 Quadrupole=2.9847128,-6.5252312,3.5405184,3.657576,-4.7960947,-0.2621386 PG=C01 [X(H11O6)] 0 0.2396040003 -0.625602993 -0.8923926662 0 1.4334871722 3.2604864681 1.4113123641 0 0.7769159121 -0.7738465775 -1.6792872345 0 -0.3472501075 0.9910176608 -0.8956216641 0 -1.349977895 -0.9476473645 -1.3004305469 0 1.2173564669 -0.1762214066 0.3076051755 0 0.0274557847 -2.9092115074 0.4707839461 0 0.1101648687 -2.067255123 -0.0630610035 0 0.7401059348 2.6085891987 1.5693996185 0 1.177708903 1.7316728644 1.4502140575 0 -0.8719556943 -3.2139607519 0.3044081678 0 1.6450883968 -0.49339676 1.7841047982 0 -2.3039847276 -1.1536316761 -1.5162737963 0 -2.7413703507 -0.2945319525 -1.5231950783 0 -0.6951284028 1.9200374942 -0.8399386439 0 -0.2652296695 2.2803637361 -0.043547736 0 1.8025149212 0.1368035302 1.0708635892 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2396,-.6256,-.8924;1.4335,3.2605,1.4113;.7769,-.7738,-1.6793;-.3473,.991,-.8956;-1.35,-.9476,-1.3004;1.2174,-.1762,.3076;.0275,-2.9092,.4708;.1102,-2.0673,-.0631;.7401,2.6086,1.5694;1.1777,1.7317,1.4502;-.872,-3.214,.3044;1.6451,-.4934,1.7841;-2.304,-1.1536,-1.5163;-2.7414,-.2945,-1.5232;-.6951,1.92,-.8399;-.2652,2.2804,-.0435;1.8025,.1368,1.0709; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.5365318244 17 17 17 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=141 Grimme-D3(BJ) -0.0132518092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.672698 0.000000 0.964305 5.124328 0.000000 1.719846 3.693705 2.234419 0.000000 1.672417 5.727968 2.167352 2.219855 0.000000 1.611812 3.616054 2.121058 2.293076 3.126033 0.000000 2.667981 6.397397 3.121583 4.149609 2.980312 2.985251 0.000000 1.668205 5.684170 2.174776 3.202408 2.217346 2.222448 1.000361 0.000000 4.095232 0.964748 4.690010 3.142485 5.025057 3.094360 5.671063 4.992522 0.000000 3.453201 1.550551 4.028901 2.894307 4.597173 2.224227 4.880591 4.226287 0.987261 0.000000 3.060636 6.961233 3.550772 4.404229 2.817834 3.686882 0.964103 1.553875 6.172604 5.474787 0.000000 3.025972 3.778279 3.581544 3.654290 4.323323 1.569588 3.190252 2.871418 3.238427 2.298013 3.990800 0.000000 2.671682 6.482584 3.108498 2.968761 0.999573 4.084325 3.530733 2.962204 5.739527 5.408070 3.100088 5.188794 0.000000 3.064919 6.219238 3.554215 2.788960 1.553112 4.363181 4.298709 3.661392 5.487525 5.320324 3.918917 5.497163 0.964057 0.000000 2.712335 3.375787 3.182520 0.993578 2.977331 3.060842 5.055865 4.141321 2.887717 2.964422 5.262959 4.264608 3.534585 3.091644 0.000000 3.069208 2.441904 3.617998 1.547634 3.629943 2.890706 5.223207 4.363839 1.928738 2.148129 5.538663 3.831889 4.256497 3.866616 0.974108 0.000000 2.622657 3.163777 3.073185 3.036155 4.091122 1.011414 3.576190 3.001284 2.736234 1.754394 4.355212 0.964701 5.022135 5.249960 3.615150 3.179989 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7462,-.0314,.8096;-3.8419,.0181,-.0742;.9453,-.0387,1.7532;-.3905,1.2147,.4735;1.7891,1.056,.0837;-.4506,-1.0767,.5394;2.2694,-1.8411,-.4245;1.7173,-1.16,.0572;-3.0756,.0396,-.6599;-2.462,-.6493,-.3083;2.9398,-1.3257,-.8875;-.883,-2.3189,-.3169;2.4152,1.6863,-.3744;1.8622,2.4334,-.6303;-1.0604,1.9068,.2297;-1.8214,1.3893,-.0898;-1.2204,-1.703,.3445; 1.9797202 1.1160647 0.7806118 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= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.399852011837 -458.399852012 1 4.568347719776e+02 -1.644302604389e+03 4.545378744221e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT265.300S Tue Jul 18 13:28:44 2023 -19.11578 -19.10840 -19.10180 -19.10166 -19.09359 -19.05972 -1.00777 -0.99244 -0.98890 -0.98578 -0.97917 -0.91302 -0.52597 -0.51641 -0.51195 -0.50861 -0.49955 -0.42312 -0.40433 -0.39021 -0.38491 -0.38076 -0.36189 -0.31503 -0.31234 -0.30714 -0.30511 -0.30025 -0.27023 -0.26905 0.01607 0.04908 0.06184 0.08276 0.09223 0.10505 0.11820 0.12996 0.13567 0.14808 0.15128 0.15933 0.17044 0.17607 0.18438 0.18831 0.19802 0.20119 0.22511 0.22666 0.23511 0.24362 0.25275 0.25489 0.26464 0.27707 0.28695 0.30477 0.31226 0.31609 0.32033 0.32537 0.36185 0.39011 0.47320 0.50616 0.52379 0.52982 0.53807 0.56331 0.59188 0.59397 0.60062 0.62136 0.63694 0.64512 0.93253 0.94894 0.95801 0.96956 0.97902 0.98428 1.00758 1.01178 1.01686 1.02093 1.04795 1.05756 1.07049 1.08397 1.10525 1.12428 1.21214 1.22017 1.22288 1.25763 1.26502 1.28886 1.30780 1.31803 1.32677 1.34333 1.35548 1.39034 1.40941 1.44499 1.46952 1.48301 1.48676 1.49022 1.50307 1.55176 1.57350 1.59470 1.60683 1.63334 1.63714 1.67370 1.75179 1.75899 1.76842 1.78231 1.86619 2.03042 2.05467 2.06802 2.08092 2.08717 2.26295 2.33161 2.44438 2.45799 2.49028 2.52847 2.53668 2.56455 2.60382 2.62352 2.69102 2.72503 2.76220 2.78331 2.80052 2.87893 2.89286 3.07882 3.08463 3.08801 3.10199 3.12422 3.12675 3.14205 3.14745 3.16403 3.17692 3.19787 3.21403 3.23146 3.30592 3.33004 3.33693 3.34261 3.36085 3.67278 3.70214 3.70853 3.72130 3.75429 3.89774 3.91078 3.92037 3.93883 3.94346 3.98182 4.95785 4.96151 4.97161 5.00777 5.01285 5.20578 5.21537 5.33393 5.34476 5.34970 5.39561 5.42139 5.61103 5.63831 5.66034 5.68836 5.70484 5.76449 49.87655 49.88245 49.90918 49.91214 49.93219 50.02247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.124660 0.312964 0.281533 0.394105 0.421160 0.439957 -0.764154 0.419622 -0.744354 0.417227 0.306496 0.311433 -0.765949 0.307247 -0.807894 0.373083 -0.777816 -1.00000 -3.2184 -1.6908 0.6464 3.6925 -59.2433 -62.5714 -44.4407 4.6274 -2.9045 0.9229 -3.8249 -7.1529 10.9778 4.6274 -2.9045 0.9229 -64.5077 0.0184 8.1268 -14.1997 -9.6813 17.0518 11.7335 -0.7755 -12.4367 -2.4632 -1000.5636 -651.4407 -108.4431 -52.5358 -83.4181 86.1618 -10.5015 -1.4059 0.4844 -369.8897 -216.9820 -124.6006 13.2641 14.3477 -1.0471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF43 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.399852 RMSD=1.386e-09 Dipole=1.0958273,0.7237951,0.6210766 Quadrupole=2.9847128,-6.5252312,3.5405184,3.657576,-4.7960947,-0.2621386 PG=C01 [X(H11O6)] 0 0.2396040003 -0.625602993 -0.8923926662 0 1.4334871722 3.2604864681 1.4113123641 0 0.7769159121 -0.7738465775 -1.6792872345 0 -0.3472501075 0.9910176608 -0.8956216641 0 -1.349977895 -0.9476473645 -1.3004305469 0 1.2173564669 -0.1762214066 0.3076051755 0 0.0274557847 -2.9092115074 0.4707839461 0 0.1101648687 -2.067255123 -0.0630610035 0 0.7401059348 2.6085891987 1.5693996185 0 1.177708903 1.7316728644 1.4502140575 0 -0.8719556943 -3.2139607519 0.3044081678 0 1.6450883968 -0.49339676 1.7841047982 0 -2.3039847276 -1.1536316761 -1.5162737963 0 -2.7413703507 -0.2945319525 -1.5231950783 0 -0.6951284028 1.9200374942 -0.8399386439 0 -0.2652296695 2.2803637361 -0.043547736 0 1.8025149212 0.1368035302 1.0708635892 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2396,-.6256,-.8924;1.4335,3.2605,1.4113;.7769,-.7738,-1.6793;-.3473,.991,-.8956;-1.35,-.9476,-1.3004;1.2174,-.1762,.3076;.0275,-2.9092,.4708;.1102,-2.0673,-.0631;.7401,2.6086,1.5694;1.1777,1.7317,1.4502;-.872,-3.214,.3044;1.6451,-.4934,1.7841;-2.304,-1.1536,-1.5163;-2.7414,-.2945,-1.5232;-.6951,1.92,-.8399;-.2652,2.2804,-.0435;1.8025,.1368,1.0709; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 274.5365318244 17 17 17 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=141 Grimme-D3(BJ) -0.0132518092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.672698 0.000000 0.964305 5.124328 0.000000 1.719846 3.693705 2.234419 0.000000 1.672417 5.727968 2.167352 2.219855 0.000000 1.611812 3.616054 2.121058 2.293076 3.126033 0.000000 2.667981 6.397397 3.121583 4.149609 2.980312 2.985251 0.000000 1.668205 5.684170 2.174776 3.202408 2.217346 2.222448 1.000361 0.000000 4.095232 0.964748 4.690010 3.142485 5.025057 3.094360 5.671063 4.992522 0.000000 3.453201 1.550551 4.028901 2.894307 4.597173 2.224227 4.880591 4.226287 0.987261 0.000000 3.060636 6.961233 3.550772 4.404229 2.817834 3.686882 0.964103 1.553875 6.172604 5.474787 0.000000 3.025972 3.778279 3.581544 3.654290 4.323323 1.569588 3.190252 2.871418 3.238427 2.298013 3.990800 0.000000 2.671682 6.482584 3.108498 2.968761 0.999573 4.084325 3.530733 2.962204 5.739527 5.408070 3.100088 5.188794 0.000000 3.064919 6.219238 3.554215 2.788960 1.553112 4.363181 4.298709 3.661392 5.487525 5.320324 3.918917 5.497163 0.964057 0.000000 2.712335 3.375787 3.182520 0.993578 2.977331 3.060842 5.055865 4.141321 2.887717 2.964422 5.262959 4.264608 3.534585 3.091644 0.000000 3.069208 2.441904 3.617998 1.547634 3.629943 2.890706 5.223207 4.363839 1.928738 2.148129 5.538663 3.831889 4.256497 3.866616 0.974108 0.000000 2.622657 3.163777 3.073185 3.036155 4.091122 1.011414 3.576190 3.001284 2.736234 1.754394 4.355212 0.964701 5.022135 5.249960 3.615150 3.179989 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.7462,-.0314,.8096;-3.8419,.0181,-.0742;.9453,-.0387,1.7532;-.3905,1.2147,.4735;1.7891,1.056,.0837;-.4506,-1.0767,.5394;2.2694,-1.8411,-.4245;1.7173,-1.16,.0572;-3.0756,.0396,-.6599;-2.462,-.6493,-.3083;2.9398,-1.3257,-.8875;-.883,-2.3189,-.3169;2.4152,1.6863,-.3744;1.8622,2.4334,-.6303;-1.0604,1.9068,.2297;-1.8214,1.3893,-.0898;-1.2204,-1.703,.3445; 1.9797202 1.1160647 0.7806118 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= 333 RedAO= T EigKep= 3.83D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.403882067497 -458.415666531455 -0.011784463959 -458.415727246523 -0.000060715067 -458.415741441914 -0.000014195392 -458.415749980904 -0.000008538990 -458.415749998193 -0.000000017289 -458.415750068041 -0.000000069848 -458.415750068088 -0.000000000047 -458.415750068207 -0.000000000119 -458.415750068 9 4.567849144202e+02 -1.644441551958e+03 4.547107814921e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT417.500S Tue Jul 18 13:29:37 2023 -19.11555 -19.10817 -19.10179 -19.10164 -19.09361 -19.05965 -1.00659 -0.99132 -0.98777 -0.98462 -0.97803 -0.91219 -0.52467 -0.51525 -0.51070 -0.50740 -0.49838 -0.42286 -0.40434 -0.39053 -0.38529 -0.38108 -0.36192 -0.31528 -0.31255 -0.30765 -0.30560 -0.30069 -0.26992 -0.26879 0.01473 0.04762 0.06021 0.08092 0.09064 0.10343 0.11715 0.12922 0.13486 0.14682 0.15040 0.15826 0.16937 0.17465 0.18278 0.18654 0.19622 0.19904 0.22132 0.22482 0.23193 0.24141 0.24985 0.25243 0.25988 0.26982 0.28248 0.29422 0.30008 0.31253 0.31746 0.32132 0.34661 0.37602 0.45668 0.46774 0.50142 0.50411 0.51467 0.51655 0.52167 0.53924 0.54676 0.55644 0.57844 0.61281 0.62515 0.66199 0.67002 0.68864 0.69056 0.71455 0.71494 0.73337 0.74278 0.75966 0.76793 0.77463 0.79214 0.79655 0.80243 0.83337 0.84370 0.85423 0.85871 0.87483 0.89113 0.91675 0.92146 0.92275 0.94926 0.95006 0.96908 0.98266 0.99841 1.00094 1.01517 1.01908 1.02336 1.04329 1.04564 1.05964 1.07249 1.08559 1.09115 1.10283 1.10929 1.12335 1.14051 1.14737 1.15988 1.16591 1.18896 1.19331 1.21345 1.23650 1.25221 1.26850 1.28758 1.30605 1.32617 1.32981 1.34108 1.38295 1.40676 1.43294 1.45759 1.48719 1.52304 1.53522 1.55429 1.56188 1.57921 1.58830 1.60154 1.61405 1.62954 1.64206 1.66643 1.67214 1.70307 1.79825 1.84603 1.86865 1.95950 1.97555 2.02300 2.13403 2.18662 2.23784 2.34305 2.38878 2.60192 2.68912 2.69825 2.72911 2.74326 2.75072 2.77171 2.77888 2.78938 2.80579 2.87204 3.02008 3.06303 3.12547 3.12873 3.14051 3.17452 3.18004 3.20794 3.23270 3.24147 3.24577 3.25914 3.27956 3.32267 3.32764 3.37234 3.39160 3.39805 3.42467 3.44406 3.45565 3.47069 3.48020 3.48771 3.51053 3.54562 3.55282 3.58893 3.60300 3.62980 3.77111 3.77529 3.83707 3.87938 3.90286 3.97514 3.99100 3.99615 4.02452 4.03548 4.10312 4.12509 4.13915 4.19423 4.20987 4.23279 4.25290 4.27270 4.29731 4.30158 4.31497 4.35605 4.44515 4.63838 4.66286 4.66653 4.67854 4.76267 4.79561 4.84936 4.86809 4.89292 4.96794 5.01099 5.01324 5.01637 5.01835 5.02210 5.03814 5.03953 5.06994 5.07461 5.11441 5.13383 5.15510 5.17759 5.19635 5.21839 5.24141 5.26673 5.27476 5.30059 5.30593 5.33103 5.33570 5.34725 5.37073 5.40211 5.40513 5.43280 5.45122 5.45325 5.46597 5.48666 5.49485 5.53741 5.58515 5.58824 5.59291 5.59577 5.60236 5.60676 5.62290 5.63206 5.67416 5.71813 5.73565 5.75438 5.80615 5.81854 5.90309 6.06146 6.07546 6.85438 6.91931 6.95987 6.97106 6.99066 7.00653 7.01096 7.02003 7.04936 7.08580 7.15252 14.33220 14.33671 14.34823 14.34913 14.36237 14.36365 14.37037 14.38334 14.39590 14.40539 14.41068 14.41271 14.42342 14.45581 14.47037 14.47447 14.56088 14.56819 14.63417 14.64019 14.64735 14.66226 14.66933 14.68547 15.03009 15.04751 15.07024 15.07252 15.07700 15.09256 50.00800 50.01934 50.02894 50.03502 50.05534 50.19876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.206625 0.287285 0.238768 0.494968 0.527999 0.569256 -0.837121 0.528587 -0.794521 0.508550 0.299193 0.294222 -0.837163 0.299782 -0.900985 0.401133 -0.873329 -1.00000 -3.1570 -1.6733 0.5888 3.6212 -58.4795 -61.3649 -44.1664 4.3317 -2.7464 0.8318 -3.8093 -6.6946 10.5039 4.3317 -2.7464 0.8318 -62.1052 -0.3380 7.9478 -13.6847 -8.6472 15.8294 11.0442 -0.8348 -12.2317 -2.1698 -990.3118 -638.9632 -107.4048 -50.7148 -81.4085 80.6644 -9.7749 -0.3679 0.3284 -364.3136 -214.2499 -123.5795 11.8031 13.2436 -1.0839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF43water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4157501 RMSD=4.484e-09 Dipole=1.0672192,0.7064266,0.6259148 Quadrupole=2.8697435,-6.2295132,3.3597697,3.3734752,-4.6017316,-0.3038597 PG=C01 [X(H11O6)] 0 0.2396040003 -0.625602993 -0.8923926662 0 1.4334871722 3.2604864681 1.4113123641 0 0.7769159121 -0.7738465775 -1.6792872345 0 -0.3472501075 0.9910176608 -0.8956216641 0 -1.349977895 -0.9476473645 -1.3004305469 0 1.2173564669 -0.1762214066 0.3076051755 0 0.0274557847 -2.9092115074 0.4707839461 0 0.1101648687 -2.067255123 -0.0630610035 0 0.7401059348 2.6085891987 1.5693996185 0 1.177708903 1.7316728644 1.4502140575 0 -0.8719556943 -3.2139607519 0.3044081678 0 1.6450883968 -0.49339676 1.7841047982 0 -2.3039847276 -1.1536316761 -1.5162737963 0 -2.7413703507 -0.2945319525 -1.5231950783 0 -0.6951284028 1.9200374942 -0.8399386439 0 -0.2652296695 2.2803637361 -0.043547736 0 1.8025149212 0.1368035302 1.0708635892