Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization acidity/ CONF8 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:-.9313,-.3105,-1.3346;.7544,.2568,1.6575;-1.4198,-.575,-2.1178;-.3732,1.0989,-1.3705;.253,-1.2112,-.9834;1.407,1.3104,-.2779;-2.2097,-.4228,.8297;-1.7415,-.3945,-.0825;.1207,-.0781,2.3099;-.7111,-.1867,1.8076;-2.3949,-1.3533,.9827;1.8698,-.134,-.1037;1.07,-1.7259,-.6572;.8291,-1.9939,.2349;.0696,2.0152,-1.2848;-.4534,2.4713,-.6193;2.0362,.7658,.2379; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187266/Gau-21445.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187266/" 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/ CONF8 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 R17 1 1 1 1 2 4 5 6 6 7 7 7 9 12 12 13 15 3 4 5 8 9 15 13 15 17 8 10 11 10 13 17 14 16 0.9602 1.5163 1.5288 1.4938 0.9692 1.0213 1.0192 1.8163 0.9791 1.0258 1.805 0.961 0.9777 1.8656 0.9767 0.9622 0.9614 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 3 4 4 5 8 8 10 2 13 5 5 12 4 4 6 6 1 1 1 1 1 1 7 7 7 9 12 13 13 13 15 15 15 17 4 5 8 5 8 8 10 11 11 10 17 12 14 14 6 16 16 12 115.0873 114.7891 113.0928 105.5413 105.7666 101.2137 95.6945 104.8421 101.558 104.4056 164.3493 90.4402 103.6933 94.0127 91.0051 104.3544 101.5893 102.63 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 15 1 7 1 1 15 1 7 4 5 6 8 10 4 5 6 8 10 15 13 17 7 9 15 13 17 7 9 2 2 5 2 4 2 2 5 2 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.6572 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 172.931 168.9432 174.0495 178.7396 178.7243 181.5954 181.4742 179.6123 182.0479 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 8 11 4 16 17 17 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 15 15 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 17 17 13 13 17 10 11 10 11 10 11 12 14 12 14 12 14 6 16 6 16 6 16 2 2 12 12 5 14 6 168.5528 65.8535 -64.0244 -166.7236 44.9371 -57.7622 144.7868 -121.8112 16.5717 109.9737 -92.4424 0.9596 -147.7662 111.0589 -19.8668 -121.0418 85.6413 -15.5337 16.935 123.1862 21.4622 125.529 33.8156 -69.9442 -50.4007 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 293.4270756402 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= 2.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 53 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00187 0.00254 0.00417 0.00644 0.01030 0.01246 0.01382 0.01496 0.01819 0.02202 0.02434 0.02796 0.03324 0.03607 0.04183 0.04229 0.05283 0.05476 0.06096 0.06630 0.06977 0.07569 0.07730 0.08650 0.09129 0.09891 0.10175 0.11911 0.13600 0.14808 0.19023 0.25632 0.40253 0.40961 0.42699 0.50975 0.51237 0.52836 0.54009 0.55324 0.55412 0.55758 0.56303 2.93584 -2.29851168e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 1.82028 2.99859 2.99837 2.97520 1.84893 1.91877 1.91919 3.47982 1.85421 1.92259 3.44600 1.82242 1.85354 3.47471 1.85462 1.82248 1.82243 2.02542 2.01932 2.00364 1.77786 1.86176 1.74103 1.74193 1.83873 1.89370 1.82061 2.92839 1.59184 1.83812 1.89850 1.59653 1.83832 1.89721 1.79516 3.03607 3.03491 2.92010 3.03881 3.10261 3.07418 3.20458 3.18401 3.11391 3.13779 -3.12080 1.21344 -0.84982 -2.79875 0.98041 -0.96853 2.66500 -1.72148 0.45858 2.35528 -1.44007 0.45663 -2.66327 1.72324 -0.46228 -2.35896 1.33664 -0.56003 -0.06571 1.85104 0.45155 2.28822 -0.02709 -1.88815 -0.42988 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00007 -0.00473 0.00153 0.00568 -0.00036 0.00102 -0.00123 -0.00617 0.00040 -0.00111 -0.00368 0.00006 -0.00002 0.00618 -0.00019 -0.00003 -0.00005 -0.00301 0.01689 0.00003 0.01564 -0.02058 -0.01081 0.00492 -0.00120 0.00206 -0.00087 0.00268 -0.00071 -0.00060 -0.02744 0.00125 0.00098 0.01142 0.00099 -0.00187 -0.00469 0.00250 -0.00015 -0.00255 -0.00049 -0.00016 -0.00435 0.00703 -0.00040 -0.00847 -0.01150 -0.02816 -0.03119 -0.01971 -0.02274 -0.01912 -0.04883 -0.03891 -0.06862 -0.01785 -0.04756 -0.00590 -0.01800 0.02652 0.01442 0.01481 0.00271 0.03147 0.03279 -0.01362 -0.01115 0.13802 0.14210 -0.10691 0.00007 0.00434 -0.00121 -0.00554 0.00037 -0.00081 0.00119 0.00613 -0.00042 0.00109 0.00402 -0.00005 -0.00000 -0.00582 0.00008 0.00003 0.00005 0.00201 -0.01652 -0.00006 -0.01595 0.02087 0.01098 -0.00516 0.00114 -0.00235 0.00091 -0.00344 0.00021 0.00062 0.02749 -0.00129 -0.00082 -0.01126 -0.00155 0.00219 0.00421 -0.00287 0.00020 0.00256 0.00026 0.00025 0.00412 -0.00691 0.00032 0.00891 0.01240 0.02796 0.03145 0.01961 0.02309 0.01876 0.04840 0.03880 0.06844 0.01768 0.04732 0.00568 0.01757 -0.02672 -0.01483 -0.01507 -0.00318 -0.03128 -0.03283 0.01369 0.01141 -0.13618 -0.14032 0.10529 0.00000 -0.00048 0.00028 0.00015 -0.00001 0.00013 -0.00007 -0.00001 0.00001 -0.00002 0.00034 0.00001 -0.00003 0.00044 -0.00003 0.00000 -0.00000 -0.00060 0.00039 0.00008 -0.00005 0.00022 0.00005 -0.00022 -0.00006 -0.00031 0.00003 -0.00015 0.00001 0.00001 0.00005 -0.00002 0.00001 0.00015 -0.00004 0.00012 -0.00018 -0.00002 0.00009 0.00001 0.00004 -0.00019 -0.00011 0.00011 -0.00009 0.00042 0.00086 -0.00013 0.00030 -0.00011 0.00033 -0.00059 -0.00056 -0.00007 -0.00004 -0.00028 -0.00025 -0.00037 -0.00054 -0.00026 -0.00044 -0.00016 -0.00033 0.00020 -0.00005 0.00036 0.00038 0.00179 0.00178 -0.00163 1.82028 2.99812 2.99865 2.97534 1.84892 1.91890 1.91912 3.47980 1.85422 1.92257 3.44634 1.82243 1.85352 3.47514 1.85458 1.82248 1.82243 2.02481 2.01970 2.00371 1.77782 1.86198 1.74108 1.74171 1.83866 1.89339 1.82064 2.92824 1.59185 1.83812 1.89855 1.59651 1.83833 1.89736 1.79512 3.03619 3.03472 2.92008 3.03890 3.10262 3.07422 3.20439 3.18390 3.11402 3.13770 -3.12038 1.21430 -0.84995 -2.79845 0.98031 -0.96820 2.66440 -1.72204 0.45851 2.35525 -1.44036 0.45638 -2.66364 1.72269 -0.46255 -2.35940 1.33649 -0.56037 -0.06551 1.85099 0.45192 2.28860 -0.02529 -1.88638 -0.43151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001252 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.783546e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 6 7 7 7 9 12 12 13 15 3 4 5 8 9 15 13 15 17 8 10 11 10 13 17 14 16 0.9632 1.5868 1.5867 1.5744 0.9784 1.0154 1.0156 1.8414 0.9812 1.0174 1.8235 0.9644 0.9809 1.8387 0.9814 0.9644 0.9644 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 3 4 4 5 8 8 10 2 13 5 5 12 4 4 6 6 1 1 1 1 1 1 7 7 7 9 12 13 13 13 15 15 15 17 4 5 8 5 8 8 10 11 11 10 17 12 14 14 6 16 16 12 116.0478 115.6983 114.8 101.864 106.6709 99.7534 99.8052 105.3514 108.5012 104.3132 167.7847 91.2058 105.3164 108.7763 91.4742 105.3279 108.7021 102.8551 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 15 1 7 1 1 15 1 4 5 6 8 10 4 5 6 8 15 13 17 7 9 15 13 17 7 2 2 5 2 4 2 2 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.9539 -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 = 0.0 173.8874 167.3094 174.1107 177.7662 176.1374 183.6089 182.4304 178.4139 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 8 11 4 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 15 15 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 17 17 13 13 10 11 10 11 10 11 12 14 12 14 12 14 6 16 6 16 6 16 2 2 12 12 5 14 -178.8088 69.5252 -48.6909 -160.3568 56.1734 -55.4925 152.693 -98.6336 26.2745 134.9479 -82.5102 26.1632 -152.5943 98.7341 -26.4869 -135.1585 76.584 -32.0876 -3.7649 106.0565 25.872 131.1054 -1.5519 -108.1833 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0152797950 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:-.9313,-.3105,-1.3346;.7544,.2568,1.6575;-1.4198,-.575,-2.1178;-.3732,1.0989,-1.3705;.253,-1.2112,-.9834;1.407,1.3104,-.278;-2.2097,-.4228,.8297;-1.7415,-.3945,-.0825;.1207,-.0781,2.3099;-.7111,-.1867,1.8076;-2.3949,-1.3533,.9827;1.8698,-.134,-.1037;1.07,-1.7259,-.6572;.8291,-1.994,.235;.0696,2.0152,-1.2848;-.4534,2.4713,-.6193;2.0362,.7658,.2379; 0.000000 3.480818 0.000000 0.960154 4.435257 0.000000 1.516264 3.339024 2.110807 0.000000 1.528794 3.062794 2.118964 2.424548 0.000000 3.034980 2.298233 3.863924 2.099341 2.861396 0.000000 2.516262 3.151646 3.055317 3.244862 3.158209 4.160663 0.000000 1.493793 3.111468 2.068433 2.400283 2.335989 3.585760 1.025762 0.000000 3.800446 0.969172 4.714277 3.895427 3.485295 3.206127 2.782211 3.048217 0.000000 3.152400 1.538435 4.007714 3.444863 3.125540 3.328198 1.804970 2.162759 0.977747 0.000000 2.932491 3.600736 3.342074 3.954431 3.301062 4.810198 0.961001 1.575032 3.117000 2.208284 0.000000 3.064712 2.120984 3.882343 2.855827 2.132674 1.526694 4.194900 3.620765 2.981223 3.211976 4.566633 0.000000 2.543121 3.064056 3.107611 3.251310 1.019214 3.078378 3.829589 3.163472 3.524196 3.408337 3.851400 1.865552 0.000000 2.897640 2.663661 3.550521 3.686224 1.558470 3.393460 3.472269 3.044149 2.911651 2.848094 3.370941 2.158065 0.962157 0.000000 2.532421 3.495416 3.101789 1.021317 3.245666 1.816333 3.950956 3.245345 4.160075 3.875646 4.749897 3.042194 3.923120 4.354281 0.000000 2.911802 3.398000 3.529751 1.566625 3.767295 2.219246 3.682397 3.187527 3.925445 3.608478 4.578546 3.528531 4.465287 4.723642 0.961432 0.000000 3.526654 1.979296 4.392135 2.915985 2.929153 0.979082 4.448728 3.964889 2.945282 3.304412 4.967880 0.976727 2.818410 3.012239 2.783372 3.137111 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:-.2928,-1.4783,.6792;-.0095,1.6707,-.7768;-.4544,-2.2994,1.1499;.7721,-1.5534,-.3975;.1043,-.2983,1.5665;1.7994,.2569,-.6709;-2.2904,-.4844,-.4841;-1.5126,-.9385,.0068;-.9379,1.907,-.923;-1.4257,1.07,-.7905;-2.9044,-.2297,.21;1.4676,1.0292,.6035;.3879,.5537,2.0486;-.3047,1.1831,1.8252;1.4805,-1.4716,-1.1287;.975,-1.3666,-1.9397;1.8394,1.1581,-.2904; 1.6748644 1.4956252 1.3085249 -19.10362 -19.10075 -19.09990 -19.09959 -19.09844 -19.06090 -1.00467 -0.99315 -0.98632 -0.98600 -0.97757 -0.91880 -0.51643 -0.51306 -0.51103 -0.50864 -0.50731 -0.42508 -0.40110 -0.39677 -0.39350 -0.38034 -0.35748 -0.31049 -0.30776 -0.30501 -0.30249 -0.30091 -0.27295 -0.27015 0.01707 0.06163 0.06702 0.07552 0.10333 0.10956 0.12204 0.12498 0.13510 0.15521 0.16165 0.16866 0.17414 0.17753 0.18672 0.19630 0.20506 0.21511 0.22359 0.23562 0.24353 0.25900 0.26458 0.26993 0.27501 0.28004 0.29373 0.31342 0.34055 0.34909 0.39215 0.41639 0.42458 0.44834 0.47793 0.52020 0.52815 0.53599 0.54975 0.56344 0.59682 0.61880 0.63271 0.64306 0.65630 0.67322 0.91311 0.94263 0.95843 0.96380 1.00499 1.01328 1.02349 1.03201 1.03895 1.04869 1.05628 1.08547 1.09710 1.09854 1.10752 1.13695 1.14291 1.15554 1.25296 1.26533 1.27373 1.27791 1.30200 1.31370 1.34081 1.37123 1.41237 1.42673 1.44620 1.45756 1.47289 1.48492 1.49957 1.52206 1.53974 1.57180 1.60465 1.61623 1.64066 1.65061 1.67912 1.70295 1.75161 1.77639 1.78847 1.81057 2.01675 2.03766 2.06123 2.07499 2.12119 2.13503 2.28371 2.32549 2.37386 2.38817 2.47524 2.56813 2.63576 2.64657 2.66166 2.68278 2.72204 2.74232 2.74988 2.77673 2.80859 2.89513 3.01394 3.04707 3.10067 3.11585 3.13128 3.13757 3.15335 3.16669 3.17080 3.17606 3.18842 3.21994 3.28030 3.31717 3.32534 3.35003 3.35946 3.38252 3.39907 3.67387 3.71925 3.75030 3.77589 3.81674 3.90672 3.92442 3.95234 3.95646 3.96419 3.98497 4.97271 5.02513 5.03857 5.04731 5.08739 5.09370 5.10176 5.33828 5.37704 5.39476 5.42040 5.48062 5.58142 5.72642 5.74616 5.75507 5.78508 5.80581 49.90319 49.90841 49.91969 49.93820 49.94695 50.02824 1-A. -3.6141 -2.8821 1.5853 4.8869 -59.2822 -58.0751 -52.1582 1.1608 -7.9896 2.2378 -2.7770 -1.5699 4.3469 1.1608 -7.9896 2.2378 -33.3011 -27.0525 -27.8852 -6.1841 0.1201 25.7462 -2.9159 -13.2842 24.5842 -6.2135 -591.4233 -519.1266 -404.6333 -22.2115 -28.1902 40.5147 7.7081 -36.6212 6.8059 -227.1907 -168.1232 -138.7299 -11.0332 -6.7394 2.1217 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:-.9804,-.3191,-1.3802;.7162,.4737,1.7597;-1.4933,-.5449,-2.1637;-.3386,1.1319,-1.3619;.2817,-1.2377,-1.0958;1.4143,1.2432,-.1648;-2.1655,-.5424,.91;-1.748,-.4908,-.0164;.0107,.3631,2.4285;-.7587,.0336,1.9172;-2.2977,-1.4827,1.0784;1.7956,-.2343,-.0038;1.1381,-1.7267,-.8531;.8811,-2.3751,-.187;.1624,2.0109,-1.2758;-.4105,2.5804,-.7492;1.9674,.6495,.3868; 0.000000 3.656013 0.000000 0.963249 4.616572 0.000000 1.586787 3.360113 2.188176 0.000000 1.586670 3.357327 2.184230 2.463868 0.000000 3.106925 2.187116 3.955659 2.125577 2.881749 0.000000 2.588299 3.171556 3.146319 3.361880 3.239656 4.142319 0.000000 1.574405 3.187003 2.163062 2.535746 2.417159 3.609582 1.017390 0.000000 3.994322 0.978412 4.916841 3.883362 3.880345 3.077400 2.803911 3.130460 0.000000 3.323638 1.547214 4.186643 3.483556 3.431730 3.243474 1.823546 2.234345 0.980854 0.000000 3.022257 3.657283 3.469534 4.077929 3.382421 4.770312 0.964381 1.576265 3.249463 2.317636 0.000000 3.099639 2.185464 3.946917 2.875014 2.119192 1.534419 4.076743 3.552831 3.075532 3.207216 4.414158 0.000000 2.597515 3.441882 3.168330 3.257527 1.015594 3.061182 3.927386 3.249121 4.050605 3.790885 3.949020 1.838736 0.000000 3.019250 3.454267 3.590900 3.894506 1.574473 3.657448 3.720669 3.239051 3.885327 3.594129 3.535847 2.335080 0.964413 0.000000 2.597303 3.447372 3.172042 1.015367 3.255728 1.841441 4.088552 3.390328 4.057189 3.866998 4.878527 3.053881 3.885934 4.575884 0.000000 3.021681 3.464510 3.597374 1.574391 3.895819 2.336623 3.947772 3.429040 3.897727 3.703703 4.838477 3.653146 4.578305 5.151845 0.964388 0.000000 3.570745 1.865810 4.461844 2.934000 2.932755 0.981204 4.333020 3.907276 2.842414 3.186379 4.818296 0.981420 2.805631 3.264515 2.806392 3.267090 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:-.0063,-1.7251,-.1651;-.3573,1.9089,.0285;.0059,-2.6863,-.2257;.9042,-.9495,-1.2078;.4868,-1.1164,1.2147;1.5374,.9508,-.4964;-2.3142,-.5631,-.3163;-1.4387,-1.0765,-.2461;-1.3133,2.0492,-.1256;-1.6852,1.1433,-.1829;-2.7994,-.7743,.4899;1.2758,.8399,1.0115;.8328,-.6237,2.0326;.049,-.4129,2.5535;1.4952,-.3615,-1.7875;.9297,-.0658,-2.5106;1.4424,1.504,.3084; 1.5765359 1.4398787 1.2804281 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= 3.04D-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 -1.42190558e+00 -1.13392015e+00 6.23714222e-01 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 -0.000627951 -0.000516893 -0.004146614 0.004030332 0.001626506 -0.002901191 -0.001765258 -0.000914749 -0.002756818 -0.000106842 -0.000297300 0.000360633 0.000327340 0.000375285 -0.000085287 -0.001363833 0.001981758 -0.001515430 -0.001265463 0.002407464 0.003168644 -0.000364875 -0.000104765 -0.000054751 0.000670806 -0.000217715 0.005018095 -0.003420885 -0.000559926 -0.001888958 -0.001591310 -0.003222336 0.000939111 -0.000134803 -0.002617419 -0.000915134 0.002866395 -0.001166409 -0.001164023 0.000062842 -0.002188615 0.002724703 0.002535214 0.002257344 -0.001363836 -0.001724863 0.002752387 0.001569040 0.001873154 0.000405384 0.003011817 0.005018095 0.002019148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.401281288900 -458.402400978050 -0.001119689150 -458.402408439371 -0.000007461320 -458.402411526876 -0.000003087505 -458.402412227125 -0.000000700249 -458.402412232171 -0.000000005046 -458.402412239853 -0.000000007683 -458.402412239922 -0.000000000069 -458.402412239928 -0.000000000005 -458.402412240 9 4.568480498985e+02 -1.672263620136e+03 4.685897825229e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT10712.900S Tue Jul 18 13:30:40 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 -1.145629 0.367190 0.303980 0.457031 0.467300 0.402787 -0.826597 0.480375 -0.807871 0.417533 0.301313 0.361413 -0.794102 0.299722 -0.795689 0.297415 -0.786170 -1.00000 -19.10566 -19.10448 -19.10426 -19.10355 -19.09809 -19.05671 -1.00402 -0.99219 -0.98852 -0.98632 -0.97685 -0.91046 -0.51778 -0.51516 -0.51271 -0.50869 -0.50647 -0.41950 -0.40442 -0.39320 -0.39118 -0.37849 -0.36023 -0.31073 -0.30852 -0.30702 -0.30353 -0.30268 -0.26901 -0.26696 0.01629 0.06019 0.06755 0.07219 0.09932 0.11121 0.12221 0.12472 0.13379 0.15264 0.15804 0.16574 0.17174 0.18046 0.18399 0.19270 0.20469 0.21710 0.22872 0.23402 0.24306 0.25026 0.26267 0.26699 0.26944 0.27679 0.28327 0.29186 0.31919 0.33101 0.36891 0.39461 0.41568 0.45543 0.48353 0.51737 0.52453 0.52930 0.55031 0.56499 0.59915 0.61769 0.62645 0.63363 0.65217 0.66146 0.92226 0.95310 0.95747 0.96326 1.01202 1.02083 1.02543 1.03272 1.03816 1.05366 1.05873 1.07979 1.09295 1.09354 1.10114 1.13939 1.15098 1.15333 1.25139 1.26224 1.26870 1.28442 1.28908 1.29667 1.34083 1.35683 1.38447 1.39287 1.42564 1.45800 1.47279 1.49187 1.51471 1.52025 1.53553 1.54550 1.58613 1.61109 1.62160 1.66289 1.66853 1.69738 1.75624 1.77298 1.78257 1.78957 2.00926 2.02848 2.04776 2.07828 2.11312 2.14862 2.29034 2.30285 2.34198 2.39744 2.47492 2.56862 2.58337 2.60618 2.65546 2.68825 2.72149 2.72784 2.74951 2.76849 2.79305 2.85753 3.01488 3.03399 3.09657 3.10508 3.11777 3.12181 3.13968 3.15140 3.15595 3.15754 3.16872 3.20316 3.27395 3.27749 3.30655 3.32502 3.33183 3.34557 3.39152 3.67877 3.71726 3.73155 3.75424 3.78310 3.89922 3.90818 3.93507 3.93684 3.95167 3.95399 4.96088 5.00904 5.02447 5.04939 5.06211 5.09941 5.10925 5.32955 5.37793 5.38851 5.39842 5.46756 5.59214 5.67941 5.69497 5.72698 5.72961 5.78591 49.89674 49.89949 49.90435 49.93069 49.94846 50.01837 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 -1.142647 0.392966 0.298902 0.434286 0.441755 0.386838 -0.791816 0.448370 -0.811255 0.396963 0.303525 0.389943 -0.782444 0.302780 -0.780231 0.303286 -0.791222 -1.00000 -1.05706425e+00 -1.73603947e+00 5.37329363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6868 -4.4126 1.3658 5.3437 -62.2322 -59.7449 -43.9274 6.2564 -8.3243 -1.4932 -6.9307 -4.4434 11.3741 6.2564 -8.3243 -1.4932 -16.7023 -52.7107 -7.0367 6.5406 -15.7656 20.5979 -19.0001 8.3700 -1.1520 1.7529 -602.1865 -530.9496 -329.0090 14.2413 -36.0271 34.1554 4.4047 -29.9371 2.8916 -225.0696 -194.5449 -158.0576 -19.1814 -13.5292 23.0115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024122 2.69E-9 8.162E-6 -3.0336112,11.0126568,-7.9790456,0.6330598,3.3316104,-2.66177 C01 [X(H11O6)] -1.4595967 -1.3224375 -0.7353077 0.000003914 -0.000012945 0.000021526 0.000004969 0.000007276 -0.000000984 -0.000006672 -0.000000999 0.000003497 -0.000007720 -0.000005054 -0.000009183 0.000010828 -0.000013169 -0.000002960 -0.000007910 0.000014469 -0.000013569 0.000002872 0.000002482 -0.000004392 -0.000008052 0.000001011 0.000006876 0.000008113 0.000007954 -0.000007906 0.000006933 0.000007480 0.000005135 0.000005042 0.000001582 0.000012779 0.000001135 -0.000001724 -0.000018431 -0.000010275 0.000009246 0.000012510 -0.000000203 -0.000002339 0.000004026 -0.000006281 -0.000007932 -0.000003851 -0.000000145 -0.000003476 -0.000011122 0.000003451 -0.000003860 0.000006050 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:-.9804,-.3191,-1.3802;.7162,.4737,1.7597;-1.4933,-.5449,-2.1637;-.3386,1.1319,-1.3619;.2817,-1.2377,-1.0958;1.4143,1.2432,-.1648;-2.1655,-.5424,.91;-1.748,-.4908,-.0164;.0107,.3631,2.4285;-.7587,.0336,1.9172;-2.2977,-1.4827,1.0784;1.7956,-.2343,-.0038;1.1381,-1.7267,-.8531;.8811,-2.3751,-.187;.1624,2.0109,-1.2758;-.4105,2.5804,-.7492;1.9674,.6495,.3868; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization acidity/ CONF8 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:-.9804,-.3191,-1.3802;.7162,.4737,1.7597;-1.4933,-.5449,-2.1637;-.3386,1.1319,-1.3619;.2817,-1.2377,-1.0958;1.4143,1.2432,-.1648;-2.1655,-.5424,.91;-1.748,-.4908,-.0164;.0107,.3631,2.4285;-.7587,.0336,1.9172;-2.2977,-1.4827,1.0784;1.7956,-.2343,-.0038;1.1381,-1.7267,-.8531;.8811,-2.3751,-.187;.1624,2.0109,-1.2758;-.4105,2.5804,-.7492;1.9674,.6495,.3868; Optimization acidity/ CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 4 5 6 6 7 7 7 9 12 12 13 15 3 4 5 8 9 15 13 15 17 8 10 11 10 13 17 14 16 0.9632 1.5868 1.5867 1.5744 0.9784 1.0154 1.0156 1.8414 0.9812 1.0174 1.8235 0.9644 0.9809 1.8387 0.9814 0.9644 0.9644 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 3 4 4 5 8 8 10 2 13 5 5 12 4 4 6 6 1 1 1 1 1 1 7 7 7 9 12 13 13 13 15 15 15 17 4 5 8 5 8 8 10 11 11 10 17 12 14 14 6 16 16 12 116.0478 115.6983 114.8 101.864 106.6709 99.7534 99.8052 105.3514 108.5012 104.3132 167.7847 91.2058 105.3164 108.7763 91.4742 105.3279 108.7021 102.8551 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 15 1 7 1 1 15 1 7 4 5 6 8 10 4 5 6 8 10 15 13 17 7 9 15 13 17 7 9 2 2 5 2 4 2 2 5 2 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9539 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 173.8874 167.3094 174.1107 177.7662 176.1374 183.6089 182.4304 178.4139 179.7819 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 3 4 4 5 5 3 3 4 4 8 8 3 3 5 5 8 8 8 11 4 16 17 17 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 15 15 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 17 17 13 13 17 10 11 10 11 10 11 12 14 12 14 12 14 6 16 6 16 6 16 2 2 12 12 5 14 6 -178.8088 69.5252 -48.6909 -160.3568 56.1734 -55.4925 152.693 -98.6336 26.2745 134.9479 -82.5102 26.1632 -152.5943 98.7341 -26.4869 -135.1585 76.584 -32.0876 -3.7649 106.0565 25.872 131.1054 -1.5519 -108.1833 -24.6306 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|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. 0.00015 0.00019 0.00060 0.00139 0.00204 0.00247 0.00309 0.00421 0.00553 0.00703 0.00749 0.01055 0.01198 0.01281 0.01394 0.01410 0.01693 0.01739 0.01837 0.01945 0.02302 0.02442 0.02690 0.02808 0.02865 0.03872 0.04622 0.07099 0.07514 0.07719 0.09244 0.12080 0.18245 0.35905 0.36013 0.36813 0.43404 0.44985 0.45613 0.47634 0.52813 0.52826 0.52829 0.52841 1.18191 Angle between quadratic step and forces= 79.28 degrees. 1 2 3 0.00589904 0.00003108 0.00000000 0.00001479 0.00000494 0.00000494 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 1.82028 2.99859 2.99837 2.97520 1.84893 1.91877 1.91919 3.47982 1.85421 1.92259 3.44600 1.82242 1.85354 3.47471 1.85462 1.82248 1.82243 2.02542 2.01932 2.00364 1.77786 1.86176 1.74103 1.74193 1.83873 1.89370 1.82061 2.92839 1.59184 1.83812 1.89850 1.59653 1.83832 1.89721 1.79516 3.03607 3.03491 2.92010 3.03881 3.10261 3.07418 3.20458 3.18401 3.11391 3.13779 -3.12080 1.21344 -0.84982 -2.79875 0.98041 -0.96853 2.66500 -1.72148 0.45858 2.35528 -1.44007 0.45663 -2.66327 1.72324 -0.46228 -2.35896 1.33664 -0.56003 -0.06571 1.85104 0.45155 2.28822 -0.02709 -1.88815 -0.42988 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 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 0.00001 -0.00003 -0.00045 -0.00020 0.00003 0.00007 0.00003 -0.00019 0.00003 0.00004 0.00131 0.00001 -0.00007 -0.00036 0.00003 0.00000 -0.00001 -0.00211 0.00072 -0.00036 -0.00036 -0.00508 0.00820 -0.00106 -0.00010 -0.00042 0.00020 0.00035 -0.00013 0.00007 0.00092 -0.00018 0.00002 0.00001 -0.00002 0.00031 -0.00034 -0.00092 -0.00019 0.00038 0.00015 0.00011 0.00004 0.00045 -0.00015 -0.00169 -0.00076 -0.00911 -0.00818 -0.00818 -0.00725 -0.00143 -0.00056 0.00114 0.00201 0.00468 0.00556 -0.00093 -0.00095 -0.00151 -0.00153 0.00605 0.00603 0.00956 0.00895 0.00137 0.00122 0.00112 0.00098 -0.00249 0.00001 -0.00004 -0.00045 -0.00020 0.00003 0.00006 0.00003 -0.00019 0.00003 0.00004 0.00131 0.00001 -0.00007 -0.00036 0.00003 0.00000 -0.00001 -0.00211 0.00071 -0.00039 -0.00035 -0.00508 0.00819 -0.00106 -0.00010 -0.00042 0.00020 0.00035 -0.00013 0.00007 0.00092 -0.00019 0.00002 0.00001 -0.00001 0.00031 -0.00035 -0.00092 -0.00019 0.00038 0.00014 0.00011 0.00004 0.00045 -0.00015 -0.00169 -0.00076 -0.00910 -0.00817 -0.00819 -0.00726 -0.00143 -0.00056 0.00114 0.00201 0.00469 0.00556 -0.00093 -0.00095 -0.00151 -0.00153 0.00604 0.00602 0.00956 0.00895 0.00137 0.00122 0.00112 0.00098 -0.00249 1.82029 2.99856 2.99792 2.97500 1.84896 1.91883 1.91922 3.47963 1.85424 1.92263 3.44731 1.82243 1.85347 3.47435 1.85464 1.82248 1.82242 2.02330 2.02003 2.00325 1.77751 1.85667 1.74922 1.74087 1.83863 1.89328 1.82081 2.92875 1.59171 1.83819 1.89943 1.59634 1.83834 1.89722 1.79515 3.03638 3.03456 2.91918 3.03861 3.10299 3.07432 3.20469 3.18405 3.11436 3.13764 -3.12250 1.21268 -0.85892 -2.80693 0.97222 -0.97578 2.66356 -1.72204 0.45971 2.35729 -1.43539 0.46219 -2.66420 1.72229 -0.46379 -2.36049 1.34268 -0.55401 -0.05615 1.85998 0.45292 2.28944 -0.02596 -1.88718 -0.43238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.021226 0.005898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.519482e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.4311376758 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) -0.0143924018 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.656013 0.000000 0.963249 4.616572 0.000000 1.586787 3.360113 2.188176 0.000000 1.586670 3.357327 2.184230 2.463868 0.000000 3.106925 2.187116 3.955659 2.125577 2.881749 0.000000 2.588299 3.171556 3.146319 3.361880 3.239656 4.142319 0.000000 1.574405 3.187003 2.163062 2.535746 2.417159 3.609582 1.017390 0.000000 3.994322 0.978412 4.916841 3.883362 3.880345 3.077400 2.803911 3.130460 0.000000 3.323638 1.547214 4.186643 3.483556 3.431730 3.243474 1.823546 2.234345 0.980854 0.000000 3.022257 3.657283 3.469534 4.077929 3.382421 4.770312 0.964381 1.576265 3.249463 2.317636 0.000000 3.099639 2.185464 3.946917 2.875014 2.119192 1.534419 4.076743 3.552831 3.075532 3.207216 4.414158 0.000000 2.597515 3.441882 3.168330 3.257527 1.015594 3.061182 3.927386 3.249121 4.050605 3.790885 3.949020 1.838736 0.000000 3.019250 3.454267 3.590900 3.894506 1.574473 3.657448 3.720669 3.239051 3.885327 3.594129 3.535847 2.335080 0.964413 0.000000 2.597303 3.447372 3.172042 1.015367 3.255728 1.841441 4.088552 3.390328 4.057189 3.866998 4.878527 3.053881 3.885934 4.575884 0.000000 3.021681 3.464510 3.597374 1.574391 3.895819 2.336623 3.947772 3.429040 3.897727 3.703703 4.838477 3.653146 4.578305 5.151845 0.964388 0.000000 3.570745 1.865810 4.461844 2.934000 2.932755 0.981204 4.333020 3.907276 2.842414 3.186379 4.818296 0.981420 2.805631 3.264515 2.806392 3.267090 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:-.0063,-1.7251,-.1651;-.3573,1.9089,.0285;.0059,-2.6863,-.2257;.9042,-.9495,-1.2078;.4868,-1.1164,1.2147;1.5374,.9508,-.4964;-2.3142,-.5631,-.3163;-1.4387,-1.0765,-.2461;-1.3133,2.0492,-.1256;-1.6852,1.1433,-.1829;-2.7994,-.7743,.4899;1.2758,.8399,1.0115;.8328,-.6237,2.0326;.049,-.4129,2.5535;1.4952,-.3615,-1.7875;.9297,-.0658,-2.5106;1.4424,1.504,.3084; 1.5765359 1.4398787 1.2804281 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= 3.04D-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 -458.402412239927 -458.402412240 1 4.568480466751e+02 -1.672263619126e+03 4.685897847358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. 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= 2.95D+01 1.55D+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= 1.13D+00 1.40D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.41D-02 1.89D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.26D-05 8.96D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.22D-08 5.60D-05. 32 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 8.87D-11 1.08D-06. 5 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 6.42D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 292 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.221 1.367 70.695 -1.319 0.171 72.439 64.899 1.104 64.663 -1.473 -0.080 66.022 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1200.800S Tue Jul 18 13:33:11 2023 -19.10566 -19.10448 -19.10426 -19.10355 -19.09809 -19.05671 -1.00402 -0.99219 -0.98852 -0.98632 -0.97685 -0.91046 -0.51778 -0.51516 -0.51271 -0.50869 -0.50647 -0.41950 -0.40442 -0.39320 -0.39118 -0.37849 -0.36023 -0.31073 -0.30852 -0.30702 -0.30353 -0.30268 -0.26901 -0.26696 0.01629 0.06019 0.06755 0.07219 0.09932 0.11121 0.12221 0.12472 0.13379 0.15264 0.15804 0.16574 0.17174 0.18046 0.18399 0.19270 0.20469 0.21710 0.22872 0.23402 0.24306 0.25026 0.26267 0.26699 0.26944 0.27679 0.28327 0.29186 0.31919 0.33101 0.36891 0.39461 0.41568 0.45543 0.48353 0.51737 0.52453 0.52930 0.55031 0.56499 0.59915 0.61769 0.62645 0.63363 0.65217 0.66146 0.92226 0.95310 0.95747 0.96326 1.01202 1.02083 1.02543 1.03272 1.03816 1.05366 1.05873 1.07979 1.09295 1.09354 1.10114 1.13939 1.15098 1.15333 1.25139 1.26224 1.26870 1.28442 1.28908 1.29667 1.34083 1.35683 1.38447 1.39287 1.42564 1.45800 1.47279 1.49187 1.51471 1.52025 1.53553 1.54550 1.58613 1.61109 1.62160 1.66289 1.66853 1.69738 1.75624 1.77298 1.78257 1.78957 2.00926 2.02848 2.04776 2.07828 2.11312 2.14862 2.29034 2.30285 2.34198 2.39744 2.47492 2.56862 2.58337 2.60618 2.65546 2.68825 2.72149 2.72784 2.74951 2.76849 2.79305 2.85753 3.01488 3.03399 3.09657 3.10508 3.11777 3.12181 3.13968 3.15140 3.15595 3.15754 3.16872 3.20316 3.27395 3.27749 3.30655 3.32502 3.33183 3.34557 3.39152 3.67877 3.71726 3.73155 3.75424 3.78310 3.89922 3.90818 3.93507 3.93684 3.95167 3.95399 4.96088 5.00904 5.02448 5.04939 5.06211 5.09941 5.10925 5.32955 5.37793 5.38851 5.39842 5.46756 5.59214 5.67941 5.69497 5.72698 5.72961 5.78591 49.89674 49.89949 49.90435 49.93069 49.94846 50.01837 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 -1.142646 0.392965 0.298902 0.434286 0.441755 0.386838 -0.791816 0.448370 -0.811254 0.396963 0.303526 0.389943 -0.782444 0.302780 -0.780231 0.303286 -0.791222 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.843744 -0.039921 -0.021326 -0.037909 -0.042659 -0.014441 -1.00000 -1.05706411e+00 -1.73603921e+00 5.37329526e-01 7.12205552e+01 1.36749754e+00 7.06954421e+01 -1.31884318e+00 1.70779161e-01 7.24392266e+01 -23.1161 -9.5292 -5.2493 -0.0011 0.0003 0.0006 14.6951 29.7324 35.7052 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 14.4876 29.2466 35.1760 62.7099 96.4895 179.0560 182.6614 201.8116 223.7480 246.3507 246.8754 258.6259 263.7499 275.1489 284.5225 395.4233 419.8554 500.3785 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0.093648 19 0.108264e+01 0.034483 0.079399 20 0.107840e+01 0.032781 0.075482 21 0.107518e+01 0.031483 0.072492 22 0.106946e+01 0.029163 0.067150 23 0.105859e+01 0.024729 0.056941 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.509068e+06 5.706776 13.140336 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6868 -4.4126 1.3658 5.3437 -62.2322 -59.7449 -43.9274 6.2564 -8.3243 -1.4932 -6.9307 -4.4434 11.3741 6.2564 -8.3243 -1.4932 -16.7023 -52.7107 -7.0367 6.5406 -15.7656 20.5979 -19.0001 8.3700 -1.1520 1.7529 -602.1865 -530.9497 -329.0091 14.2413 -36.0272 34.1554 4.4047 -29.9371 2.8916 -225.0696 -194.5449 -158.0576 -19.1814 -13.5292 23.0115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024122 2.151E-9 8.163E-6 0.1311734 0.1454848 -458.2569275 -458.2559833 -458.3132296 -3.0336128,11.0126558,-7.979043,0.6330605,3.3316109,-2.6617702 C01 [X(H11O6)] -1.4595964 -1.3224375 -0.7353076 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-0.063249 0.3684683 0.4457489 0.1153003 0.0227778 0.1480793 0.8237925 0.2118767 0.0139259 0.1466428 0.4544906 -1.1953452 0.2932778 -0.273057 0.2681826 -1.2027603 -0.1078789 -0.2515081 -0.0887456 -0.8881017 0.3233887 -0.0673141 0.0768237 -0.0119288 0.3625696 0.0660119 0.0284597 0.0724363 0.3514531 -0.929593 -0.2168421 -0.2517197 -0.1806127 -1.4367106 0.0691816 -0.2333581 0.0615206 -0.919501 0.2905168 0.0544014 0.0857467 -0.0099008 0.3720185 -0.0241683 0.0605206 -0.0519782 0.37603 -1.0940029 0.0257468 0.0840117 0.0294446 -1.1546103 0.0359499 0.1045202 0.0397552 -1.0478131 71.5968615|0.6365084|73.0568338|0.5451637|-0.9519371|69.7015286 0.000003897 -0.000012953 0.000021536 0.000004925 0.000007266 -0.000000946 -0.000006672 -0.000000998 0.000003501 -0.000007707 -0.000005028 -0.000009183 0.000010844 -0.000013180 -0.000002958 -0.000007905 0.000014468 -0.000013570 0.000002833 0.000002507 -0.000004359 -0.000008012 0.000001018 0.000006811 0.000008102 0.000007942 -0.000007962 0.000006991 0.000007502 0.000005162 0.000005042 0.000001550 0.000012790 0.000001140 -0.000001719 -0.000018432 -0.000010287 0.000009251 0.000012515 -0.000000204 -0.000002339 0.000004020 -0.000006294 -0.000007944 -0.000003844 -0.000000143 -0.000003482 -0.000011127 0.000003451 -0.000003863 0.000006045 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:-.9804,-.3191,-1.3802;.7162,.4737,1.7597;-1.4933,-.5449,-2.1637;-.3386,1.1319,-1.3619;.2817,-1.2377,-1.0958;1.4143,1.2432,-.1648;-2.1655,-.5424,.91;-1.748,-.4908,-.0164;.0107,.3631,2.4285;-.7587,.0336,1.9172;-2.2977,-1.4827,1.0784;1.7956,-.2343,-.0038;1.1381,-1.7267,-.8531;.8811,-2.3751,-.187;.1624,2.0109,-1.2758;-.4105,2.5804,-.7492;1.9674,.6495,.3868; 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:-.9804,-.3191,-1.3802;.7162,.4737,1.7597;-1.4933,-.5449,-2.1637;-.3386,1.1319,-1.3619;.2817,-1.2377,-1.0958;1.4143,1.2432,-.1648;-2.1655,-.5424,.91;-1.748,-.4908,-.0164;.0107,.3631,2.4285;-.7587,.0336,1.9172;-2.2977,-1.4827,1.0784;1.7956,-.2343,-.0038;1.1381,-1.7267,-.8531;.8811,-2.3751,-.187;.1624,2.0109,-1.2758;-.4105,2.5804,-.7492;1.9674,.6495,.3868; 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/ CONF8 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 30 288.4311376758 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) -0.0143924018 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.656013 0.000000 0.963249 4.616572 0.000000 1.586787 3.360113 2.188176 0.000000 1.586670 3.357327 2.184230 2.463868 0.000000 3.106925 2.187116 3.955659 2.125577 2.881749 0.000000 2.588299 3.171556 3.146319 3.361880 3.239656 4.142319 0.000000 1.574405 3.187003 2.163062 2.535746 2.417159 3.609582 1.017390 0.000000 3.994322 0.978412 4.916841 3.883362 3.880345 3.077400 2.803911 3.130460 0.000000 3.323638 1.547214 4.186643 3.483556 3.431730 3.243474 1.823546 2.234345 0.980854 0.000000 3.022257 3.657283 3.469534 4.077929 3.382421 4.770312 0.964381 1.576265 3.249463 2.317636 0.000000 3.099639 2.185464 3.946917 2.875014 2.119192 1.534419 4.076743 3.552831 3.075532 3.207216 4.414158 0.000000 2.597515 3.441882 3.168330 3.257527 1.015594 3.061182 3.927386 3.249121 4.050605 3.790885 3.949020 1.838736 0.000000 3.019250 3.454267 3.590900 3.894506 1.574473 3.657448 3.720669 3.239051 3.885327 3.594129 3.535847 2.335080 0.964413 0.000000 2.597303 3.447372 3.172042 1.015367 3.255728 1.841441 4.088552 3.390328 4.057189 3.866998 4.878527 3.053881 3.885934 4.575884 0.000000 3.021681 3.464510 3.597374 1.574391 3.895819 2.336623 3.947772 3.429040 3.897727 3.703703 4.838477 3.653146 4.578305 5.151845 0.964388 0.000000 3.570745 1.865810 4.461844 2.934000 2.932755 0.981204 4.333020 3.907276 2.842414 3.186379 4.818296 0.981420 2.805631 3.264515 2.806392 3.267090 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:-.0063,-1.7251,-.1651;-.3573,1.9089,.0285;.0059,-2.6863,-.2257;.9042,-.9495,-1.2078;.4868,-1.1164,1.2147;1.5374,.9508,-.4964;-2.3142,-.5631,-.3163;-1.4387,-1.0765,-.2461;-1.3133,2.0492,-.1256;-1.6852,1.1433,-.1829;-2.7994,-.7743,.4899;1.2758,.8399,1.0115;.8328,-.6237,2.0326;.049,-.4129,2.5535;1.4952,-.3615,-1.7875;.9297,-.0658,-2.5106;1.4424,1.504,.3084; 1.5765359 1.4398787 1.2804281 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= 3.04D-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 -458.402412239929 -458.402412240 1 4.568480516346e+02 -1.672263620808e+03 4.685897814584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT39.500S Tue Jul 18 13:33:16 2023 -19.10566 -19.10448 -19.10426 -19.10355 -19.09809 -19.05671 -1.00402 -0.99219 -0.98852 -0.98632 -0.97685 -0.91046 -0.51778 -0.51516 -0.51271 -0.50869 -0.50647 -0.41950 -0.40442 -0.39320 -0.39118 -0.37849 -0.36023 -0.31073 -0.30852 -0.30702 -0.30353 -0.30268 -0.26901 -0.26696 0.01629 0.06019 0.06755 0.07219 0.09932 0.11121 0.12221 0.12472 0.13379 0.15264 0.15804 0.16574 0.17174 0.18046 0.18399 0.19270 0.20469 0.21710 0.22872 0.23402 0.24306 0.25026 0.26267 0.26699 0.26944 0.27679 0.28327 0.29186 0.31919 0.33101 0.36891 0.39461 0.41568 0.45543 0.48353 0.51737 0.52453 0.52930 0.55031 0.56499 0.59915 0.61769 0.62645 0.63363 0.65217 0.66146 0.92226 0.95310 0.95747 0.96326 1.01202 1.02083 1.02543 1.03272 1.03816 1.05366 1.05873 1.07979 1.09295 1.09354 1.10114 1.13939 1.15098 1.15333 1.25139 1.26224 1.26870 1.28442 1.28908 1.29667 1.34083 1.35683 1.38447 1.39287 1.42564 1.45800 1.47279 1.49187 1.51471 1.52025 1.53553 1.54550 1.58613 1.61109 1.62160 1.66289 1.66853 1.69738 1.75624 1.77298 1.78257 1.78957 2.00926 2.02848 2.04776 2.07828 2.11312 2.14862 2.29034 2.30285 2.34198 2.39744 2.47492 2.56862 2.58337 2.60618 2.65546 2.68825 2.72149 2.72784 2.74951 2.76849 2.79305 2.85753 3.01488 3.03399 3.09657 3.10508 3.11777 3.12181 3.13968 3.15140 3.15595 3.15754 3.16872 3.20316 3.27395 3.27749 3.30655 3.32502 3.33183 3.34557 3.39152 3.67877 3.71726 3.73155 3.75424 3.78310 3.89922 3.90818 3.93507 3.93684 3.95167 3.95399 4.96088 5.00904 5.02447 5.04939 5.06211 5.09941 5.10925 5.32955 5.37793 5.38851 5.39842 5.46756 5.59214 5.67941 5.69497 5.72698 5.72961 5.78591 49.89674 49.89949 49.90435 49.93069 49.94846 50.01837 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 -1.142647 0.392966 0.298902 0.434286 0.441755 0.386838 -0.791816 0.448370 -0.811255 0.396963 0.303525 0.389943 -0.782444 0.302780 -0.780231 0.303286 -0.791222 -1.00000 -2.6868 -4.4126 1.3658 5.3437 -62.2322 -59.7449 -43.9274 6.2564 -8.3243 -1.4932 -6.9307 -4.4434 11.3741 6.2564 -8.3243 -1.4932 -16.7023 -52.7107 -7.0367 6.5406 -15.7656 20.5979 -19.0001 8.3700 -1.1520 1.7529 -602.1865 -530.9496 -329.0090 14.2413 -36.0271 34.1554 4.4047 -29.9371 2.8916 -225.0696 -194.5449 -158.0576 -19.1814 -13.5292 23.0115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF8 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024122 RMSD=3.380e-09 Dipole=-1.4595969,-1.3224374,-0.7353078 Quadrupole=-3.0336095,11.0126564,-7.9790469,0.6330596,3.3316103,-2.6617706 PG=C01 [X(H11O6)] 0 -0.9803947034 -0.3191416136 -1.3802453917 0 0.7162328792 0.4736667085 1.7597129714 0 -1.4932716654 -0.5449275194 -2.1637162056 0 -0.338596953 1.1319451757 -1.3618827743 0 0.2817233276 -1.2376687649 -1.0958392031 0 1.4143349995 1.243238751 -0.1648364291 0 -2.1654764267 -0.5424206921 0.9099554145 0 -1.7479637697 -0.4908064029 -0.016382758 0 0.0107330557 0.3630767947 2.4285406732 0 -0.758686424 0.0335654718 1.9171797213 0 -2.2977325337 -1.4827295474 1.0783561216 0 1.795574727 -0.2343172207 -0.0038161295 0 1.1380617516 -1.7267441699 -0.8531024186 0 0.8810938413 -2.375060287 -0.1869597723 0 0.1624266146 2.0108892637 -1.2758465345 0 -0.4105460309 2.5804473219 -0.749205525 0 1.9674125115 0.6494677542 0.3868004624 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:-.9804,-.3191,-1.3802;.7162,.4737,1.7597;-1.4933,-.5449,-2.1637;-.3386,1.1319,-1.3619;.2817,-1.2377,-1.0958;1.4143,1.2432,-.1648;-2.1655,-.5424,.91;-1.748,-.4908,-.0164;.0107,.3631,2.4285;-.7587,.0336,1.9172;-2.2977,-1.4827,1.0784;1.7956,-.2343,-.0038;1.1381,-1.7267,-.8531;.8811,-2.3751,-.187;.1624,2.0109,-1.2758;-.4105,2.5804,-.7492;1.9674,.6495,.3868; 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/ CONF8 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 30 288.4311376758 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) -0.0143924018 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.656013 0.000000 0.963249 4.616572 0.000000 1.586787 3.360113 2.188176 0.000000 1.586670 3.357327 2.184230 2.463868 0.000000 3.106925 2.187116 3.955659 2.125577 2.881749 0.000000 2.588299 3.171556 3.146319 3.361880 3.239656 4.142319 0.000000 1.574405 3.187003 2.163062 2.535746 2.417159 3.609582 1.017390 0.000000 3.994322 0.978412 4.916841 3.883362 3.880345 3.077400 2.803911 3.130460 0.000000 3.323638 1.547214 4.186643 3.483556 3.431730 3.243474 1.823546 2.234345 0.980854 0.000000 3.022257 3.657283 3.469534 4.077929 3.382421 4.770312 0.964381 1.576265 3.249463 2.317636 0.000000 3.099639 2.185464 3.946917 2.875014 2.119192 1.534419 4.076743 3.552831 3.075532 3.207216 4.414158 0.000000 2.597515 3.441882 3.168330 3.257527 1.015594 3.061182 3.927386 3.249121 4.050605 3.790885 3.949020 1.838736 0.000000 3.019250 3.454267 3.590900 3.894506 1.574473 3.657448 3.720669 3.239051 3.885327 3.594129 3.535847 2.335080 0.964413 0.000000 2.597303 3.447372 3.172042 1.015367 3.255728 1.841441 4.088552 3.390328 4.057189 3.866998 4.878527 3.053881 3.885934 4.575884 0.000000 3.021681 3.464510 3.597374 1.574391 3.895819 2.336623 3.947772 3.429040 3.897727 3.703703 4.838477 3.653146 4.578305 5.151845 0.964388 0.000000 3.570745 1.865810 4.461844 2.934000 2.932755 0.981204 4.333020 3.907276 2.842414 3.186379 4.818296 0.981420 2.805631 3.264515 2.806392 3.267090 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:-.0063,-1.7251,-.1651;-.3573,1.9089,.0285;.0059,-2.6863,-.2257;.9042,-.9495,-1.2078;.4868,-1.1164,1.2147;1.5374,.9508,-.4964;-2.3142,-.5631,-.3163;-1.4387,-1.0765,-.2461;-1.3133,2.0492,-.1256;-1.6852,1.1433,-.1829;-2.7994,-.7743,.4899;1.2758,.8399,1.0115;.8328,-.6237,2.0326;.049,-.4129,2.5535;1.4952,-.3615,-1.7875;.9297,-.0658,-2.5106;1.4424,1.504,.3084; 1.5765359 1.4398787 1.2804281 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= 3.04D-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 -458.402412239929 -458.402412240 1 4.568480516346e+02 -1.672263620808e+03 4.685897814584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT256.100S Tue Jul 18 13:33:53 2023 -19.10566 -19.10448 -19.10426 -19.10355 -19.09809 -19.05671 -1.00402 -0.99219 -0.98852 -0.98632 -0.97685 -0.91046 -0.51778 -0.51516 -0.51271 -0.50869 -0.50647 -0.41950 -0.40442 -0.39320 -0.39118 -0.37849 -0.36023 -0.31073 -0.30852 -0.30702 -0.30353 -0.30268 -0.26901 -0.26696 0.01629 0.06019 0.06755 0.07219 0.09932 0.11121 0.12221 0.12472 0.13379 0.15264 0.15804 0.16574 0.17174 0.18046 0.18399 0.19270 0.20469 0.21710 0.22872 0.23402 0.24306 0.25026 0.26267 0.26699 0.26944 0.27679 0.28327 0.29186 0.31919 0.33101 0.36891 0.39461 0.41568 0.45543 0.48353 0.51737 0.52453 0.52930 0.55031 0.56499 0.59915 0.61769 0.62645 0.63363 0.65217 0.66146 0.92226 0.95310 0.95747 0.96326 1.01202 1.02083 1.02543 1.03272 1.03816 1.05366 1.05873 1.07979 1.09295 1.09354 1.10114 1.13939 1.15098 1.15333 1.25139 1.26224 1.26870 1.28442 1.28908 1.29667 1.34083 1.35683 1.38447 1.39287 1.42564 1.45800 1.47279 1.49187 1.51471 1.52025 1.53553 1.54550 1.58613 1.61109 1.62160 1.66289 1.66853 1.69738 1.75624 1.77298 1.78257 1.78957 2.00926 2.02848 2.04776 2.07828 2.11312 2.14862 2.29034 2.30285 2.34198 2.39744 2.47492 2.56862 2.58337 2.60618 2.65546 2.68825 2.72149 2.72784 2.74951 2.76849 2.79305 2.85753 3.01488 3.03399 3.09657 3.10508 3.11777 3.12181 3.13968 3.15140 3.15595 3.15754 3.16872 3.20316 3.27395 3.27749 3.30655 3.32502 3.33183 3.34557 3.39152 3.67877 3.71726 3.73155 3.75424 3.78310 3.89922 3.90818 3.93507 3.93684 3.95167 3.95399 4.96088 5.00904 5.02447 5.04939 5.06211 5.09941 5.10925 5.32955 5.37793 5.38851 5.39842 5.46756 5.59214 5.67941 5.69497 5.72698 5.72961 5.78591 49.89674 49.89949 49.90435 49.93069 49.94846 50.01837 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 -1.142647 0.392966 0.298902 0.434286 0.441755 0.386838 -0.791816 0.448370 -0.811255 0.396963 0.303525 0.389943 -0.782444 0.302780 -0.780231 0.303286 -0.791222 -1.00000 -2.6868 -4.4126 1.3658 5.3437 -62.2322 -59.7449 -43.9274 6.2564 -8.3243 -1.4932 -6.9307 -4.4434 11.3741 6.2564 -8.3243 -1.4932 -16.7023 -52.7107 -7.0367 6.5406 -15.7656 20.5979 -19.0001 8.3700 -1.1520 1.7529 -602.1865 -530.9496 -329.0090 14.2413 -36.0271 34.1554 4.4047 -29.9371 2.8916 -225.0696 -194.5449 -158.0576 -19.1814 -13.5292 23.0115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF8 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024122 RMSD=3.380e-09 Dipole=-1.4595969,-1.3224374,-0.7353078 Quadrupole=-3.0336095,11.0126564,-7.9790469,0.6330596,3.3316103,-2.6617706 PG=C01 [X(H11O6)] 0 -0.9803947034 -0.3191416136 -1.3802453917 0 0.7162328792 0.4736667085 1.7597129714 0 -1.4932716654 -0.5449275194 -2.1637162056 0 -0.338596953 1.1319451757 -1.3618827743 0 0.2817233276 -1.2376687649 -1.0958392031 0 1.4143349995 1.243238751 -0.1648364291 0 -2.1654764267 -0.5424206921 0.9099554145 0 -1.7479637697 -0.4908064029 -0.016382758 0 0.0107330557 0.3630767947 2.4285406732 0 -0.758686424 0.0335654718 1.9171797213 0 -2.2977325337 -1.4827295474 1.0783561216 0 1.795574727 -0.2343172207 -0.0038161295 0 1.1380617516 -1.7267441699 -0.8531024186 0 0.8810938413 -2.375060287 -0.1869597723 0 0.1624266146 2.0108892637 -1.2758465345 0 -0.4105460309 2.5804473219 -0.749205525 0 1.9674125115 0.6494677542 0.3868004624 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:-.9804,-.3191,-1.3802;.7162,.4737,1.7597;-1.4933,-.5449,-2.1637;-.3386,1.1319,-1.3619;.2817,-1.2377,-1.0958;1.4143,1.2432,-.1648;-2.1655,-.5424,.91;-1.748,-.4908,-.0164;.0107,.3631,2.4285;-.7587,.0336,1.9172;-2.2977,-1.4827,1.0784;1.7956,-.2343,-.0038;1.1381,-1.7267,-.8531;.8811,-2.3751,-.187;.1624,2.0109,-1.2758;-.4105,2.5804,-.7492;1.9674,.6495,.3868; 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/ CONF8 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 30 288.4311376758 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) -0.0143924018 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.656013 0.000000 0.963249 4.616572 0.000000 1.586787 3.360113 2.188176 0.000000 1.586670 3.357327 2.184230 2.463868 0.000000 3.106925 2.187116 3.955659 2.125577 2.881749 0.000000 2.588299 3.171556 3.146319 3.361880 3.239656 4.142319 0.000000 1.574405 3.187003 2.163062 2.535746 2.417159 3.609582 1.017390 0.000000 3.994322 0.978412 4.916841 3.883362 3.880345 3.077400 2.803911 3.130460 0.000000 3.323638 1.547214 4.186643 3.483556 3.431730 3.243474 1.823546 2.234345 0.980854 0.000000 3.022257 3.657283 3.469534 4.077929 3.382421 4.770312 0.964381 1.576265 3.249463 2.317636 0.000000 3.099639 2.185464 3.946917 2.875014 2.119192 1.534419 4.076743 3.552831 3.075532 3.207216 4.414158 0.000000 2.597515 3.441882 3.168330 3.257527 1.015594 3.061182 3.927386 3.249121 4.050605 3.790885 3.949020 1.838736 0.000000 3.019250 3.454267 3.590900 3.894506 1.574473 3.657448 3.720669 3.239051 3.885327 3.594129 3.535847 2.335080 0.964413 0.000000 2.597303 3.447372 3.172042 1.015367 3.255728 1.841441 4.088552 3.390328 4.057189 3.866998 4.878527 3.053881 3.885934 4.575884 0.000000 3.021681 3.464510 3.597374 1.574391 3.895819 2.336623 3.947772 3.429040 3.897727 3.703703 4.838477 3.653146 4.578305 5.151845 0.964388 0.000000 3.570745 1.865810 4.461844 2.934000 2.932755 0.981204 4.333020 3.907276 2.842414 3.186379 4.818296 0.981420 2.805631 3.264515 2.806392 3.267090 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:-.0063,-1.7251,-.1651;-.3573,1.9089,.0285;.0059,-2.6863,-.2257;.9042,-.9495,-1.2078;.4868,-1.1164,1.2147;1.5374,.9508,-.4964;-2.3142,-.5631,-.3163;-1.4387,-1.0765,-.2461;-1.3133,2.0492,-.1256;-1.6852,1.1433,-.1829;-2.7994,-.7743,.4899;1.2758,.8399,1.0115;.8328,-.6237,2.0326;.049,-.4129,2.5535;1.4952,-.3615,-1.7875;.9297,-.0658,-2.5106;1.4424,1.504,.3084; 1.5765359 1.4398787 1.2804281 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= 1.99D-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 -458.406534007713 -458.418093671646 -0.011559663933 -458.418152566669 -0.000058895023 -458.418165361665 -0.000012794996 -458.418172350046 -0.000006988382 -458.418172398840 -0.000000048793 -458.418172403001 -0.000000004162 -458.418172403497 -0.000000000495 -458.418172403 8 4.568028913824e+02 -1.672423332902e+03 4.687788936409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT381.200S Tue Jul 18 13:34:41 2023 -19.10540 -19.10424 -19.10404 -19.10332 -19.09804 -19.05649 -1.00278 -0.99105 -0.98733 -0.98513 -0.97563 -0.90969 -0.51654 -0.51384 -0.51154 -0.50747 -0.50526 -0.41916 -0.40452 -0.39342 -0.39142 -0.37875 -0.36015 -0.31090 -0.30878 -0.30720 -0.30366 -0.30301 -0.26888 -0.26676 0.01518 0.05854 0.06632 0.07015 0.09767 0.10909 0.12151 0.12389 0.13237 0.15150 0.15638 0.16416 0.17024 0.17777 0.18217 0.19085 0.20164 0.21351 0.22490 0.23043 0.23910 0.24769 0.25901 0.26129 0.26478 0.27353 0.27830 0.28919 0.31454 0.32795 0.35578 0.37285 0.39411 0.44389 0.45694 0.50020 0.50291 0.50481 0.52311 0.54490 0.54988 0.56176 0.57304 0.57848 0.59200 0.60682 0.61558 0.62924 0.63620 0.64839 0.65431 0.70483 0.70675 0.72099 0.73163 0.76773 0.77137 0.78700 0.79264 0.83231 0.83973 0.86032 0.87301 0.88598 0.89572 0.90120 0.93036 0.93841 0.94059 0.95217 0.95893 0.96627 0.97715 0.99461 0.99831 1.01394 1.01685 1.03239 1.03619 1.04313 1.05650 1.06765 1.07639 1.08622 1.09551 1.11202 1.13415 1.16450 1.16895 1.17499 1.19115 1.20000 1.20152 1.21841 1.24287 1.26828 1.31112 1.32307 1.33309 1.35419 1.36876 1.37245 1.38953 1.44493 1.45728 1.46816 1.48800 1.52415 1.53740 1.55542 1.55851 1.59497 1.60579 1.60968 1.63934 1.64507 1.65711 1.66911 1.71632 1.72228 1.76781 1.86651 1.89386 1.93941 2.00042 2.04209 2.18213 2.22616 2.22749 2.26020 2.30737 2.36502 2.44590 2.70739 2.72688 2.74628 2.76208 2.77685 2.78745 2.81340 2.82984 2.89225 2.92196 2.93197 3.11453 3.11553 3.12256 3.15965 3.16378 3.20766 3.21263 3.24926 3.25700 3.28961 3.30957 3.32186 3.34832 3.37248 3.38322 3.39790 3.42200 3.44720 3.45737 3.47057 3.49267 3.49345 3.50278 3.55099 3.56155 3.57113 3.58738 3.62214 3.67930 3.69498 3.78201 3.89295 3.91515 3.95998 3.96990 4.02749 4.05067 4.07502 4.10632 4.10815 4.12374 4.14771 4.16570 4.19762 4.21431 4.22321 4.26478 4.29588 4.33903 4.35642 4.39315 4.39655 4.66305 4.67022 4.67414 4.75428 4.77736 4.78916 4.87965 4.90492 4.93872 4.94987 4.95188 5.01388 5.02417 5.02682 5.03442 5.05044 5.07312 5.12710 5.15575 5.17026 5.20508 5.21851 5.23438 5.24411 5.25258 5.27251 5.28279 5.31556 5.31787 5.32965 5.34039 5.34781 5.35865 5.37166 5.38738 5.41378 5.42670 5.45483 5.46989 5.49019 5.50580 5.53459 5.55996 5.59302 5.59595 5.60894 5.61016 5.61834 5.62346 5.64714 5.65054 5.70634 5.71545 5.72316 5.76713 5.83974 5.91307 5.92856 5.93784 5.95575 6.85839 6.87943 6.88763 6.97455 6.99061 6.99728 7.02357 7.06025 7.07926 7.10326 7.17293 14.34409 14.35863 14.36621 14.37831 14.38183 14.38984 14.39585 14.40201 14.40268 14.40789 14.43077 14.45266 14.46288 14.46921 14.48278 14.49523 14.50274 14.55113 14.56540 14.66062 14.67592 14.68310 14.68772 14.70910 14.93981 15.03833 15.04177 15.04580 15.09160 15.09232 50.03355 50.03849 50.04254 50.05026 50.07466 50.13350 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 -1.181881 0.436142 0.265567 0.552782 0.557490 0.418629 -0.870135 0.560088 -0.885301 0.440100 0.286062 0.423223 -0.863566 0.281537 -0.862306 0.281179 -0.839611 -1.00000 -2.5207 -4.0678 1.3082 4.9611 -61.0720 -58.9372 -43.6758 5.9357 -7.9263 -1.4634 -6.5103 -4.3755 10.8859 5.9357 -7.9263 -1.4634 -16.1038 -49.0967 -6.5514 6.4287 -14.6269 19.7005 -18.1178 8.5003 -1.1142 1.7224 -593.9803 -522.6501 -327.5822 12.7926 -34.9061 31.7377 4.5011 -28.2714 2.4079 -221.2248 -190.6155 -157.7799 -18.8106 -12.6100 22.2547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF8 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4181724 RMSD=9.272e-09 Dipole=-1.3502847,-1.2418906,-0.6664225 Quadrupole=-2.8988807,10.5303962,-7.6315154,0.5902295,3.0834012,-2.5535357 PG=C01 [X(H11O6)] 0 -0.9803947034 -0.3191416136 -1.3802453917 0 0.7162328792 0.4736667085 1.7597129714 0 -1.4932716654 -0.5449275194 -2.1637162056 0 -0.338596953 1.1319451757 -1.3618827743 0 0.2817233276 -1.2376687649 -1.0958392031 0 1.4143349995 1.243238751 -0.1648364291 0 -2.1654764267 -0.5424206921 0.9099554145 0 -1.7479637697 -0.4908064029 -0.016382758 0 0.0107330557 0.3630767947 2.4285406732 0 -0.758686424 0.0335654718 1.9171797213 0 -2.2977325337 -1.4827295474 1.0783561216 0 1.795574727 -0.2343172207 -0.0038161295 0 1.1380617516 -1.7267441699 -0.8531024186 0 0.8810938413 -2.375060287 -0.1869597723 0 0.1624266146 2.0108892637 -1.2758465345 0 -0.4105460309 2.5804473219 -0.749205525 0 1.9674125115 0.6494677542 0.3868004624