Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization acidity/ CONF50 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:.795,.6406,-.8635;.5178,1.6395,.5072;1.3399,1.1613,-1.4597;-.8058,.7277,-.9396;.5326,-.8422,-1.6555;1.4899,-.2734,.2339;-1.082,-1.3024,1.2799;-1.3917,-.6915,.5939;.2934,2.1185,1.3429;-.2161,1.4687,1.8334;-.1135,-1.2213,1.2429;1.8708,-.2625,1.7348;.301,-1.7293,-2.0281;-.1806,-2.148,-1.3113;-1.8012,.6905,-.8336;-1.9876,1.3925,-.2032;1.7657,-.8695,.9963; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187244/Gau-30596.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187244/" 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/ CONF50 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 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 17 17 14 16 1.7186 0.9609 1.605 1.7014 1.5883 0.989 1.0018 0.9897 1.0063 0.9694 0.9725 2.0287 0.9605 1.9277 0.9617 0.9598 0.9618 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 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 4 4 8 6 6 11 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 10 14 8 16 16 11 12 12 105.7434 81.1034 148.5296 81.601 120.4441 105.7216 119.5021 82.6094 120.0224 83.5464 103.8109 102.9508 103.134 84.2136 103.5812 94.3101 86.4327 103.7577 97.0936 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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 15 17 9 15 13 17 15 17 7 8 7 7 5 4 7 8 7 7 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.7722 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 170.002 173.1135 170.0576 175.6966 172.2782 180.0892 177.6969 178.7437 182.1699 186.3357 179.2181 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 D26 D27 D28 3 4 5 6 2 3 4 6 2 2 3 3 5 5 6 6 2 2 3 3 4 4 5 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 17 10 10 10 10 14 14 14 14 8 16 8 16 8 16 8 16 11 12 11 12 11 12 11 12 4 16 6 12 -178.1524 62.9679 2.781 -60.1356 -5.6058 176.109 -64.6788 57.3991 -79.8045 12.0326 178.191 -89.9719 74.3054 166.1424 -4.6425 87.1946 79.1754 -15.9516 -178.485 86.388 4.3315 -90.7956 -74.0336 -169.1606 4.6448 -98.5272 -3.668 99.4762 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 293.3043747562 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= 2.83D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 70 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00094 0.00229 0.00302 0.00384 0.00531 0.00752 0.00913 0.01187 0.01386 0.01544 0.01754 0.01973 0.02163 0.02272 0.02766 0.02953 0.03219 0.03440 0.04109 0.04531 0.05967 0.06417 0.06871 0.07255 0.08049 0.08831 0.09030 0.09237 0.09581 0.10011 0.12195 0.15708 0.16759 0.41107 0.45753 0.47102 0.48590 0.52072 0.53734 0.54092 0.55152 0.55259 0.56737 0.59515 -4.34270368e-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 A29 A30 A31 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 D26 D27 D28 3.21175 1.82093 3.12017 3.25047 3.12252 1.88538 1.89298 1.88029 1.89258 1.84949 1.84945 3.54968 1.82228 3.55021 1.82291 1.83046 1.82289 1.79898 1.41203 2.64640 1.41096 2.19719 1.83780 2.20018 1.44174 1.88435 1.44013 1.80275 1.82301 1.78693 1.59337 1.82820 1.89926 1.59324 1.82797 1.89681 3.12958 2.95532 3.02333 2.95560 2.96946 2.95968 3.14124 3.10004 3.14134 3.18264 3.22553 3.20078 3.13204 0.95250 -0.01168 -0.96875 0.00364 -3.13940 -0.95820 0.95985 -1.74915 0.13715 2.80003 -1.59685 1.00920 2.89550 -0.38637 1.49992 1.75006 -0.13364 -2.80014 1.59934 0.38647 -1.49723 -1.01041 -2.89411 0.42886 -1.40058 -0.42886 1.40011 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00023 0.00000 0.00022 0.00008 0.00023 0.00002 -0.00002 -0.00001 -0.00004 0.00004 0.00002 -0.00012 -0.00000 0.00014 0.00000 0.00002 0.00001 0.00018 -0.00027 -0.00008 -0.00004 -0.00013 -0.00010 -0.00026 -0.00002 0.00038 0.00040 -0.00004 0.00000 -0.00006 -0.00006 -0.00002 -0.00021 0.00022 0.00005 0.00006 -0.00000 -0.00013 -0.00004 -0.00059 0.00002 0.00008 0.00017 0.00013 0.00012 -0.00013 -0.00029 -0.00010 0.00062 0.00081 0.00150 0.00034 -0.00071 -0.00008 -0.00021 0.00010 0.00030 0.00003 0.00025 -0.00001 0.00044 0.00018 0.00011 -0.00016 -0.00040 -0.00042 -0.00015 -0.00017 -0.00008 -0.00009 -0.00009 -0.00010 -0.00028 -0.00025 0.00010 0.00025 0.00017 0.00000 -0.00003 -0.00006 -0.00018 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00003 0.00012 -0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00013 0.00001 0.00017 0.00015 0.00002 -0.00004 -0.00009 -0.00005 0.00007 0.00010 0.00002 0.00006 -0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00000 0.00006 0.00008 -0.00000 -0.00008 0.00001 0.00007 0.00012 0.00003 -0.00008 -0.00009 -0.00008 0.00022 -0.00003 -0.00012 -0.00015 0.00022 -0.00017 -0.00054 -0.00018 -0.00019 -0.00012 -0.00026 -0.00029 -0.00009 -0.00012 -0.00002 -0.00005 -0.00011 -0.00014 0.00003 -0.00002 0.00002 -0.00003 -0.00001 -0.00006 0.00003 -0.00002 -0.00000 0.00002 0.00019 0.00019 -0.00006 0.00001 0.00020 0.00002 0.00005 -0.00001 -0.00001 -0.00000 -0.00002 0.00006 0.00005 0.00000 -0.00000 0.00010 0.00001 0.00001 0.00001 0.00005 -0.00026 0.00009 0.00011 -0.00011 -0.00014 -0.00035 -0.00007 0.00045 0.00050 -0.00002 0.00006 -0.00007 -0.00010 -0.00001 -0.00024 0.00016 0.00005 0.00012 0.00008 -0.00014 -0.00011 -0.00058 0.00009 0.00020 0.00020 0.00005 0.00003 -0.00021 -0.00006 -0.00012 0.00050 0.00066 0.00172 0.00017 -0.00125 -0.00026 -0.00040 -0.00003 0.00004 -0.00026 0.00017 -0.00013 0.00042 0.00013 -0.00001 -0.00030 -0.00037 -0.00044 -0.00013 -0.00020 -0.00009 -0.00016 -0.00006 -0.00012 -0.00029 -0.00024 0.00029 0.00043 3.21169 1.82094 3.12036 3.25050 3.12256 1.88538 1.89296 1.88028 1.89257 1.84954 1.84950 3.54968 1.82228 3.55031 1.82292 1.83046 1.82291 1.79904 1.41177 2.64649 1.41107 2.19708 1.83766 2.19983 1.44167 1.88480 1.44063 1.80273 1.82308 1.78686 1.59327 1.82818 1.89902 1.59339 1.82802 1.89693 3.12966 2.95518 3.02322 2.95502 2.96955 2.95989 3.14143 3.10008 3.14137 3.18243 3.22547 3.20065 3.13254 0.95316 -0.00996 -0.96858 0.00238 -3.13966 -0.95860 0.95982 -1.74911 0.13689 2.80020 -1.59698 1.00962 2.89563 -0.38638 1.49963 1.74969 -0.13408 -2.80028 1.59914 0.38638 -1.49738 -1.01046 -2.89423 0.42857 -1.40082 -0.42857 1.40054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001279 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.000159e-08 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 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 17 17 14 16 1.6996 0.9636 1.6511 1.7201 1.6524 0.9977 1.0017 0.995 1.0015 0.9787 0.9787 1.8784 0.9643 1.8787 0.9646 0.9686 0.9646 -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 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 4 4 8 6 6 11 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 10 14 8 16 16 11 12 12 103.0742 80.9034 151.6276 80.8419 125.8896 105.2981 126.061 82.6057 107.9652 82.5132 103.2899 104.451 102.3835 91.2934 104.7479 108.8195 91.2858 104.7347 108.6793 -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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 1 7 7 1 1 1 1 7 2 4 5 6 8 11 2 4 5 6 8 9 15 13 17 15 17 9 15 13 17 15 7 8 7 7 5 4 7 8 7 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3119 -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 = 0.0 169.3271 173.2243 169.3433 170.1376 169.5774 179.9795 177.6189 179.9856 182.3518 184.8095 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 D26 D27 3 4 5 6 2 3 4 6 2 2 3 3 5 5 6 6 2 2 3 3 4 4 5 5 11 11 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 10 10 10 10 14 14 14 14 8 16 8 16 8 16 8 16 11 12 11 12 11 12 11 12 4 16 6 179.4528 54.5743 -0.6689 -55.5051 0.2084 -179.8742 -54.9008 54.9953 -100.2188 7.8581 160.4302 -91.493 57.8231 165.8999 -22.1375 85.9394 100.2711 -7.657 -160.4364 91.6355 22.1434 -85.7848 -57.892 -165.8201 24.5719 -80.2473 -24.5718 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0160960086 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:.795,.6406,-.8635;.5178,1.6395,.5072;1.3399,1.1613,-1.4597;-.8058,.7277,-.9396;.5326,-.8422,-1.6555;1.4899,-.2734,.2339;-1.082,-1.3024,1.2799;-1.3917,-.6915,.5939;.2934,2.1185,1.3429;-.2161,1.4687,1.8334;-.1135,-1.2213,1.2429;1.8708,-.2625,1.7348;.301,-1.7293,-2.0281;-.1806,-2.148,-1.3112;-1.8012,.6905,-.8336;-1.9876,1.3925,-.2032;1.7657,-.8695,.9963; 0.000000 1.718581 0.000000 0.960912 2.184724 0.000000 1.605013 2.162504 2.249967 0.000000 1.701401 3.291822 2.168897 2.183642 0.000000 1.588335 2.163076 2.224720 2.765845 2.193189 0.000000 3.448585 3.436676 4.409129 3.020567 3.381596 2.960988 0.000000 2.946329 3.014522 3.887423 2.170106 2.964064 2.934013 0.969355 0.000000 2.702606 0.989020 3.140917 2.890062 4.220583 2.895311 3.687637 3.361164 0.000000 2.996938 1.525281 3.655098 2.930246 4.251271 2.916161 2.955551 2.754119 0.960486 0.000000 2.954503 3.020514 3.884956 3.006833 2.993641 2.118355 0.972538 1.528259 3.366012 2.755974 0.000000 2.953679 2.637264 3.537476 3.911177 3.690681 1.548459 3.163443 3.482820 2.882910 2.713365 2.258075 0.000000 2.686431 4.221796 3.123825 2.906347 0.989695 2.941112 3.610790 3.288992 5.115632 5.040461 3.336077 4.333062 0.000000 2.988081 4.259022 3.644929 2.966263 1.527195 2.948255 2.870790 2.686591 5.047015 4.792774 2.717867 4.128152 0.959767 0.000000 2.596939 2.841858 3.237313 1.001766 2.910557 3.591752 2.992643 2.028698 3.341269 3.198608 3.288629 4.581381 3.420794 3.303298 0.000000 2.957148 2.615858 3.564323 1.543059 3.668051 3.880720 3.206630 2.309525 2.849689 2.700314 3.526386 4.624145 4.279506 4.126569 0.961774 0.000000 2.584927 2.844577 3.215216 3.593309 2.924683 1.006291 2.894357 3.188000 3.349073 3.177412 1.927746 0.961678 3.468729 3.278350 4.301836 4.543526 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:.0426,-.073,-1.3224;-1.6089,-.0874,-.8472;.0381,-.1171,-2.2823;.048,-1.4179,-.4465;1.6823,-.0331,-.8704;-.0046,1.343,-.6043;.1108,.1797,2.1162;.1089,-.6221,1.5715;-2.5175,-.0874,-.4566;-2.3468,-.0099,.4855;.0618,.9018,1.4666;-1.0086,2.3129,.0658;2.5976,-.0234,-.4939;2.4449,.0836,.4476;.0188,-2.1485,.2382;-.9222,-2.3007,.3661;-.0638,2.1459,-.0006; 1.7775476 1.4489286 1.2874467 -19.10767 -19.10454 -19.10406 -19.10370 -19.10200 -19.06014 -1.00500 -0.99441 -0.99201 -0.99133 -0.98642 -0.91537 -0.51906 -0.51688 -0.51372 -0.51222 -0.50193 -0.42746 -0.39779 -0.39597 -0.39327 -0.37950 -0.36349 -0.31144 -0.31032 -0.30806 -0.30709 -0.30632 -0.27228 -0.26987 0.01267 0.05987 0.06365 0.07139 0.09542 0.10523 0.12625 0.12707 0.13900 0.16009 0.16527 0.17027 0.17309 0.17605 0.17848 0.19151 0.20739 0.21335 0.22989 0.23251 0.24001 0.24388 0.26435 0.26930 0.27342 0.28215 0.30496 0.31182 0.33004 0.34334 0.35148 0.37480 0.42267 0.43302 0.47765 0.53698 0.53996 0.55044 0.56341 0.56860 0.58668 0.61003 0.63500 0.63745 0.64181 0.65455 0.93113 0.95316 0.97487 0.97836 0.98158 0.98934 1.01817 1.02040 1.03270 1.04511 1.06255 1.07289 1.08409 1.10066 1.10690 1.11404 1.16459 1.20490 1.22320 1.24913 1.25516 1.29758 1.31038 1.31445 1.32834 1.35920 1.36933 1.40156 1.41110 1.45906 1.48974 1.49667 1.50788 1.53424 1.55384 1.56726 1.60293 1.61291 1.63120 1.63499 1.68635 1.71347 1.71709 1.75427 1.78989 1.82460 1.89345 2.06066 2.06995 2.09006 2.10756 2.11412 2.24154 2.33772 2.35574 2.45618 2.50176 2.51784 2.57143 2.59562 2.62568 2.67804 2.72790 2.73279 2.75333 2.76864 2.80821 2.87382 2.89523 3.08688 3.10402 3.11093 3.12451 3.13696 3.14008 3.14576 3.15256 3.15916 3.16237 3.16526 3.25234 3.29842 3.33434 3.34288 3.35747 3.36790 3.39489 3.65737 3.70448 3.74203 3.74765 3.81795 3.90821 3.93106 3.93613 3.95477 3.96435 3.98036 4.96151 4.97006 4.99074 5.02612 5.05559 5.13144 5.22603 5.33542 5.35399 5.38136 5.38913 5.45885 5.62004 5.68807 5.69927 5.70580 5.73332 5.79627 49.89246 49.91254 49.91687 49.91998 49.93259 50.05669 1-A. -4.1936 0.2502 -0.3694 4.2173 -67.1327 -56.5236 -51.8015 -0.0279 -1.1798 -0.2514 -8.6468 1.9623 6.6845 -0.0279 -1.1798 -0.2514 -9.7088 1.8483 -42.5684 -23.5088 4.4370 32.9954 -2.9735 -3.5759 3.8058 1.7807 -857.8592 -535.1345 -382.2568 -2.6969 4.5419 0.2651 4.7535 -4.4656 -5.4953 -165.5078 -162.9195 -127.8643 -1.1713 -6.0728 0.1466 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:.8242,.7084,-.8837;.6573,1.8127,.3974;1.3521,1.1968,-1.5251;-.8228,.7289,-.7696;.533,-.8241,-1.6085;1.4087,-.2264,.347;-1.0861,-1.7831,.8047;-1.4451,-.9829,.3703;.5531,2.4527,1.1557;.0177,1.9763,1.8009;-.1632,-1.5317,1.0119;1.6371,-.2613,1.8871;.3041,-1.7373,-1.9305;-.2166,-2.0925,-1.195;-1.7968,.6039,-.5715;-2.0101,1.3003,.061;1.5808,-.8415,1.1185; 0.000000 1.699584 0.000000 0.963596 2.134959 0.000000 1.651121 2.174273 2.349490 0.000000 1.720077 3.315380 2.182154 2.225725 0.000000 1.652365 2.173695 2.352302 2.671987 2.224481 0.000000 3.564745 4.016790 4.500232 2.976186 3.060182 2.976061 0.000000 3.095610 3.498004 4.020921 2.148677 2.802477 2.952514 0.978708 0.000000 2.697241 0.997703 3.066267 2.927727 4.287006 2.926341 4.555430 4.051302 0.000000 3.076526 1.550963 3.667436 2.978262 4.442036 2.983376 4.042739 3.597681 0.964309 0.000000 3.096197 3.497932 4.022060 2.952822 2.802153 2.148709 0.978686 1.534950 4.050818 3.600177 0.000000 3.046019 2.734979 3.721504 3.753602 3.708730 1.557244 3.301962 3.510138 3.012550 2.763426 2.370833 0.000000 2.710675 4.259853 3.141896 2.949547 0.995005 2.947927 3.068574 2.987083 5.209856 5.272210 2.986395 4.304558 0.000000 3.004167 4.306921 3.659082 2.916960 1.530251 2.915766 2.202395 2.278299 5.174610 5.058172 2.277655 4.035857 0.968635 0.000000 2.641586 2.902152 3.343126 1.001721 2.922764 3.436338 2.845413 1.878409 3.452999 3.286932 3.120291 4.310926 3.426656 3.186893 0.000000 3.045633 2.736891 3.718944 1.557541 3.710479 3.755132 3.303664 2.372337 3.016003 2.756095 3.512184 4.367462 4.306826 4.037989 0.964634 0.000000 2.642600 2.901242 3.345879 3.436359 2.921400 1.001513 2.845622 3.120267 3.450954 3.293775 1.878692 0.964643 3.424722 3.185529 4.043903 4.312789 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:-.4866,.0002,-1.2889;-1.9615,.0011,-.4443;-.7639,-.0007,-2.2118;-.2496,-1.3359,-.3482;1.2329,.0015,-1.3317;-.2489,1.3361,-.346;1.4206,-.0019,1.7227;.9426,-.7689,1.3471;-2.8213,.002,.0619;-2.5549,-.006,.9886;.943,.766,1.3485;-.8777,2.1821,.8002;2.2236,.0019,-1.239;2.3422,.0006,-.2776;-.0389,-2.0224,.3502;-.8788,-2.1854,.7957;-.0381,2.0215,.3532; 1.9366826 1.3305582 1.2349350 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= 4.67D-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 -1.64989165e+00 9.84193345e-02 -1.45318239e-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 0.001182811 0.000672417 -0.001586477 0.000954371 -0.002255292 -0.003682256 0.001739792 0.001618917 -0.001902715 0.002265740 -0.000346786 -0.000253798 0.000337627 0.004294225 0.002020899 -0.000322293 0.000736614 -0.001082168 -0.002415905 -0.002525791 0.002473751 -0.001937733 0.002838965 -0.003469320 0.001333732 0.004671682 0.001305513 -0.002630628 -0.002309178 0.003291242 0.004382498 0.000005800 -0.000418018 0.001302506 0.001275575 0.002972513 0.001885391 -0.002319135 -0.005256104 -0.002891752 -0.003011653 0.003464229 -0.002960581 -0.002489116 0.000061742 -0.001841122 0.002382777 0.001536921 -0.000384453 -0.003240020 0.000524046 0.005256104 0.002377975 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400832788578 -458.400836309383 -0.000003520805 -458.400836330380 -0.000000020997 -458.400836344223 -0.000000013844 -458.400836347450 -0.000000003227 -458.400836347521 -0.000000000071 -458.400836347547 -0.000000000026 -458.400836348 7 4.568330310392e+02 -1.678864288378e+03 4.715881296785e+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) PT24750.900S Tue Jul 18 14:04:40 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 -1.146053 0.417167 0.290669 0.412763 0.408266 0.419787 -0.744478 0.352235 -0.739243 0.301073 0.370507 0.307912 -0.726359 0.290368 -0.752908 0.305651 -0.767357 -1.00000 -19.10925 -19.10917 -19.10463 -19.10415 -19.09867 -19.05905 -1.00517 -0.99486 -0.99087 -0.98611 -0.98365 -0.91161 -0.52319 -0.51946 -0.51179 -0.50852 -0.49889 -0.42583 -0.40088 -0.39341 -0.39146 -0.37780 -0.36409 -0.31120 -0.31018 -0.30829 -0.30705 -0.30470 -0.26984 -0.26914 0.01352 0.06102 0.06435 0.07173 0.09786 0.10815 0.12449 0.12575 0.13453 0.15165 0.16822 0.17645 0.17725 0.18038 0.18357 0.19905 0.20479 0.21623 0.21883 0.22422 0.23220 0.25281 0.25687 0.26232 0.26844 0.27508 0.29390 0.30877 0.31014 0.32614 0.34963 0.37853 0.40899 0.43097 0.47567 0.52213 0.52477 0.54588 0.54703 0.56131 0.58234 0.61377 0.61440 0.62390 0.63388 0.65268 0.95239 0.96464 0.96959 0.97491 0.98549 0.99473 1.01241 1.01958 1.03241 1.04290 1.05000 1.07930 1.08143 1.09737 1.09849 1.12073 1.14612 1.21478 1.23997 1.24138 1.25017 1.28366 1.30886 1.33400 1.34200 1.36819 1.36879 1.38504 1.39337 1.43502 1.47347 1.50705 1.50957 1.52291 1.54237 1.57690 1.60015 1.60246 1.62168 1.66377 1.69108 1.72374 1.74673 1.77253 1.78407 1.81661 1.89721 2.04573 2.06432 2.08439 2.09948 2.15967 2.23330 2.30481 2.34563 2.48597 2.48869 2.53251 2.57521 2.59023 2.61395 2.66160 2.71540 2.72860 2.76582 2.76746 2.78686 2.85709 2.87010 3.07876 3.10253 3.10331 3.11663 3.12399 3.12674 3.14495 3.14904 3.15704 3.15957 3.16709 3.23479 3.29573 3.31564 3.31776 3.33192 3.35464 3.40776 3.67826 3.70711 3.73014 3.73606 3.80020 3.91237 3.92283 3.92299 3.93704 3.94888 3.97603 4.96514 4.98328 5.00903 5.00976 5.06038 5.11308 5.23714 5.32534 5.35914 5.36570 5.37914 5.44693 5.62551 5.66812 5.68272 5.69528 5.71575 5.74697 49.88204 49.89445 49.90443 49.92064 49.93510 50.05004 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 -1.148381 0.419016 0.299173 0.406356 0.405241 0.405981 -0.760536 0.381687 -0.753732 0.305501 0.381663 0.314910 -0.745917 0.297620 -0.761934 0.314823 -0.761472 -1.00000 -2.04289453e+00 -9.29700865e-03 9.65391022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1925 -0.0236 2.4538 5.7432 -71.5986 -53.9185 -49.3249 0.0568 -2.9876 -0.0034 -13.3179 4.3621 8.9558 0.0568 -2.9876 -0.0034 18.3189 -0.0691 -15.3734 -16.4142 -0.1805 23.2302 -37.8951 0.0065 9.7198 0.0707 -961.4350 -466.4817 -340.8669 0.3723 8.6030 0.1273 -0.0907 -9.5074 0.1001 -175.7567 -204.5878 -109.8154 -0.0612 -10.2437 0.0430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4008363 1.99E-9 1.062E-5 3.2879685,-8.1198456,4.831877,-2.8654735,-2.5565963,-4.0731119 C01 [X(H11O6)] -0.1341223 1.5863709 1.6034098 -0.000006074 -0.000011288 0.000018454 0.000001720 0.000012030 0.000010368 0.000009073 -0.000007275 -0.000000783 -0.000006700 0.000002760 0.000001133 -0.000005499 0.000004306 -0.000005380 0.000014257 0.000007009 -0.000004277 -0.000023977 -0.000030192 0.000007768 -0.000008458 0.000021680 -0.000010869 -0.000006987 -0.000014960 -0.000013269 0.000003084 0.000005214 0.000002586 0.000030512 0.000005745 -0.000002377 0.000012730 0.000005081 0.000003036 -0.000000006 -0.000000785 -0.000008125 0.000002426 0.000003572 0.000001676 -0.000000476 -0.000007540 -0.000009087 0.000000236 0.000007236 0.000005818 -0.000015862 -0.000002592 0.000003327 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:.8242,.7084,-.8837;.6573,1.8127,.3974;1.3521,1.1968,-1.5251;-.8228,.7289,-.7696;.533,-.8241,-1.6085;1.4087,-.2264,.347;-1.0861,-1.7831,.8047;-1.4451,-.9829,.3703;.5531,2.4527,1.1557;.0177,1.9763,1.8009;-.1632,-1.5317,1.0119;1.6371,-.2613,1.8871;.3041,-1.7373,-1.9305;-.2166,-2.0925,-1.195;-1.7968,.6039,-.5715;-2.0101,1.3003,.061;1.5808,-.8415,1.1185; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization acidity/ CONF50 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:.8242,.7084,-.8837;.6573,1.8127,.3974;1.3521,1.1968,-1.5251;-.8228,.7289,-.7696;.533,-.8241,-1.6085;1.4087,-.2264,.347;-1.0861,-1.7831,.8047;-1.4451,-.9829,.3703;.5531,2.4527,1.1557;.0177,1.9763,1.8009;-.1632,-1.5317,1.0119;1.6371,-.2613,1.8871;.3041,-1.7373,-1.9305;-.2166,-2.0925,-1.195;-1.7968,.6039,-.5715;-2.0101,1.3003,.061;1.5808,-.8415,1.1185; Optimization acidity/ CONF50 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/CONF50/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 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 17 17 14 16 1.6996 0.9636 1.6511 1.7201 1.6524 0.9977 1.0017 0.995 1.0015 0.9787 0.9787 1.8784 0.9643 1.8787 0.9646 0.9686 0.9646 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 A19 2 2 2 2 3 3 3 4 4 5 8 2 5 4 4 8 6 6 11 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 10 14 8 16 16 11 12 12 103.0742 80.9034 151.6276 80.8419 125.8896 105.2981 126.061 82.6057 107.9652 82.5132 103.2899 104.451 102.3835 91.2934 104.7479 108.8195 91.2858 104.7347 108.6793 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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 1 7 7 1 1 1 1 7 7 2 4 5 6 8 11 2 4 5 6 8 11 9 15 13 17 15 17 9 15 13 17 15 17 7 8 7 7 5 4 7 8 7 7 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3119 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 169.3271 173.2243 169.3433 170.1376 169.5774 179.9795 177.6189 179.9856 182.3518 184.8095 183.391 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 D26 D27 D28 3 4 5 6 2 3 4 6 2 2 3 3 5 5 6 6 2 2 3 3 4 4 5 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 17 10 10 10 10 14 14 14 14 8 16 8 16 8 16 8 16 11 12 11 12 11 12 11 12 4 16 6 12 179.4528 54.5743 -0.6689 -55.5051 0.2084 -179.8742 -54.9008 54.9953 -100.2188 7.8581 160.4302 -91.493 57.8231 165.8999 -22.1375 85.9394 100.2711 -7.657 -160.4364 91.6355 22.1434 -85.7848 -57.892 -165.8201 24.5719 -80.2473 -24.5718 80.2204 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|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. 0.00009 0.00094 0.00152 0.00160 0.00195 0.00237 0.00393 0.00611 0.00654 0.00702 0.00758 0.00763 0.00963 0.01240 0.01312 0.01398 0.01545 0.01705 0.01815 0.01893 0.01932 0.02256 0.02436 0.02488 0.02795 0.02941 0.03248 0.04222 0.07342 0.08110 0.09187 0.09394 0.13184 0.15137 0.39426 0.39498 0.41846 0.43189 0.45912 0.46320 0.50694 0.52757 0.52787 0.52807 0.52909 Angle between quadratic step and forces= 80.45 degrees. 1 2 3 0.00177485 0.00000961 0.00000000 0.00000893 0.00000054 0.00000054 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 A29 A30 A31 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 D26 D27 D28 3.21175 1.82093 3.12017 3.25047 3.12252 1.88538 1.89298 1.88029 1.89258 1.84949 1.84945 3.54968 1.82228 3.55021 1.82291 1.83046 1.82289 1.79898 1.41203 2.64640 1.41096 2.19719 1.83780 2.20018 1.44174 1.88435 1.44013 1.80275 1.82301 1.78693 1.59337 1.82820 1.89926 1.59324 1.82797 1.89681 3.12958 2.95532 3.02333 2.95560 2.96946 2.95968 3.14124 3.10004 3.14134 3.18264 3.22553 3.20078 3.13204 0.95250 -0.01168 -0.96875 0.00364 -3.13940 -0.95820 0.95985 -1.74915 0.13715 2.80003 -1.59685 1.00920 2.89550 -0.38637 1.49992 1.75006 -0.13364 -2.80014 1.59934 0.38647 -1.49723 -1.01041 -2.89411 0.42886 -1.40058 -0.42886 1.40011 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 -0.00001 -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 -0.00009 0.00001 0.00092 -0.00018 -0.00149 -0.00004 -0.00015 0.00002 0.00023 0.00003 0.00008 0.00052 -0.00001 -0.00028 0.00000 -0.00001 0.00002 0.00020 -0.00027 0.00059 0.00097 0.00072 -0.00079 -0.00183 -0.00074 0.00115 0.00118 0.00005 0.00007 -0.00009 -0.00050 -0.00012 -0.00034 -0.00031 0.00015 0.00245 0.00011 -0.00039 -0.00004 -0.00034 0.00010 0.00063 0.00044 -0.00023 0.00026 -0.00032 -0.00010 -0.00003 0.01088 0.01020 0.01388 0.00918 -0.00438 -0.00215 -0.00160 -0.00051 -0.00024 -0.00079 -0.00022 -0.00077 0.00132 0.00078 0.00047 -0.00008 -0.00088 -0.00328 0.00031 -0.00210 -0.00066 -0.00307 0.00005 -0.00236 -0.00059 -0.00029 0.00074 0.00100 -0.00009 0.00001 0.00092 -0.00018 -0.00149 -0.00004 -0.00015 0.00002 0.00023 0.00003 0.00008 0.00052 -0.00001 -0.00028 0.00000 -0.00001 0.00002 0.00020 -0.00027 0.00059 0.00097 0.00072 -0.00079 -0.00183 -0.00074 0.00115 0.00118 0.00005 0.00007 -0.00009 -0.00050 -0.00012 -0.00034 -0.00031 0.00015 0.00245 0.00011 -0.00039 -0.00004 -0.00034 0.00010 0.00063 0.00044 -0.00023 0.00026 -0.00032 -0.00010 -0.00003 0.01088 0.01020 0.01388 0.00918 -0.00438 -0.00215 -0.00160 -0.00051 -0.00024 -0.00079 -0.00022 -0.00077 0.00132 0.00078 0.00047 -0.00008 -0.00088 -0.00328 0.00031 -0.00210 -0.00066 -0.00307 0.00005 -0.00236 -0.00059 -0.00029 0.00074 0.00100 3.21166 1.82094 3.12109 3.25030 3.12103 1.88535 1.89283 1.88031 1.89282 1.84952 1.84952 3.55019 1.82227 3.54994 1.82291 1.83044 1.82292 1.79919 1.41176 2.64699 1.41193 2.19791 1.83701 2.19835 1.44100 1.88550 1.44130 1.80280 1.82309 1.78684 1.59287 1.82808 1.89892 1.59293 1.82812 1.89926 3.12969 2.95493 3.02329 2.95526 2.96956 2.96031 3.14167 3.09980 3.14160 3.18232 3.22543 3.20074 -3.14027 0.96271 0.00221 -0.95957 -0.00074 -3.14155 -0.95980 0.95934 -1.74939 0.13636 2.79982 -1.59762 1.01053 2.89628 -0.38590 1.49985 1.74918 -0.13692 -2.79984 1.59724 0.38581 -1.50030 -1.01036 -2.89646 0.42827 -1.40087 -0.42812 1.40111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.007941 0.001775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149768e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 292.0521205759 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) -0.0157480335 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.699584 0.000000 0.963596 2.134959 0.000000 1.651121 2.174273 2.349490 0.000000 1.720077 3.315380 2.182154 2.225725 0.000000 1.652365 2.173695 2.352302 2.671987 2.224481 0.000000 3.564745 4.016790 4.500232 2.976186 3.060182 2.976061 0.000000 3.095610 3.498004 4.020921 2.148677 2.802477 2.952514 0.978708 0.000000 2.697241 0.997703 3.066267 2.927727 4.287006 2.926341 4.555430 4.051302 0.000000 3.076526 1.550963 3.667436 2.978262 4.442036 2.983376 4.042739 3.597681 0.964309 0.000000 3.096197 3.497932 4.022060 2.952822 2.802153 2.148709 0.978686 1.534950 4.050818 3.600177 0.000000 3.046019 2.734979 3.721504 3.753602 3.708730 1.557244 3.301962 3.510138 3.012550 2.763426 2.370833 0.000000 2.710675 4.259853 3.141896 2.949547 0.995005 2.947927 3.068574 2.987083 5.209856 5.272210 2.986395 4.304558 0.000000 3.004167 4.306921 3.659082 2.916960 1.530251 2.915766 2.202395 2.278299 5.174610 5.058172 2.277655 4.035857 0.968635 0.000000 2.641586 2.902152 3.343126 1.001721 2.922764 3.436338 2.845413 1.878409 3.452999 3.286932 3.120291 4.310926 3.426656 3.186893 0.000000 3.045633 2.736891 3.718944 1.557541 3.710479 3.755132 3.303664 2.372337 3.016003 2.756095 3.512184 4.367462 4.306826 4.037989 0.964634 0.000000 2.642600 2.901242 3.345879 3.436359 2.921400 1.001513 2.845622 3.120267 3.450954 3.293775 1.878692 0.964643 3.424722 3.185529 4.043903 4.312789 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:-.4866,.0002,-1.2889;-1.9615,.0011,-.4443;-.7639,-.0007,-2.2118;-.2496,-1.3359,-.3482;1.2329,.0015,-1.3317;-.2489,1.3361,-.346;1.4206,-.0019,1.7227;.9426,-.7689,1.3471;-2.8213,.002,.0619;-2.5549,-.006,.9886;.943,.766,1.3485;-.8777,2.1821,.8002;2.2236,.0019,-1.239;2.3422,.0006,-.2776;-.0389,-2.0224,.3502;-.8788,-2.1854,.7957;-.0381,2.0215,.3532; 1.9366826 1.3305582 1.2349350 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= 4.67D-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 -458.400836347551 -458.400836348 1 4.568330269242e+02 -1.678864288280e+03 4.715881336951e+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. 5172 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343777. 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 1.81D+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= 1.53D+00 1.77D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.96D-02 2.59D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 6.22D-05 1.17D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.01D-07 5.11D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.25D-10 1.41D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.02D-13 3.93D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 6.24D-17 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.526 0.007 71.023 -0.894 0.001 70.831 65.684 0.005 63.371 -0.462 -0.008 66.382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2021.600S Tue Jul 18 14:08:58 2023 -19.10925 -19.10917 -19.10463 -19.10415 -19.09867 -19.05905 -1.00516 -0.99486 -0.99087 -0.98611 -0.98365 -0.91161 -0.52319 -0.51946 -0.51179 -0.50852 -0.49889 -0.42583 -0.40088 -0.39341 -0.39146 -0.37780 -0.36409 -0.31120 -0.31018 -0.30829 -0.30705 -0.30470 -0.26984 -0.26914 0.01352 0.06102 0.06435 0.07173 0.09786 0.10815 0.12449 0.12575 0.13453 0.15165 0.16822 0.17645 0.17725 0.18038 0.18357 0.19905 0.20479 0.21623 0.21883 0.22422 0.23220 0.25281 0.25687 0.26232 0.26844 0.27508 0.29390 0.30877 0.31014 0.32614 0.34963 0.37853 0.40899 0.43097 0.47567 0.52213 0.52477 0.54588 0.54703 0.56131 0.58234 0.61377 0.61440 0.62390 0.63388 0.65268 0.95239 0.96464 0.96959 0.97491 0.98549 0.99473 1.01241 1.01958 1.03241 1.04290 1.05000 1.07930 1.08143 1.09737 1.09849 1.12073 1.14612 1.21478 1.23997 1.24138 1.25017 1.28366 1.30886 1.33400 1.34200 1.36819 1.36879 1.38504 1.39337 1.43502 1.47347 1.50705 1.50957 1.52291 1.54237 1.57690 1.60015 1.60246 1.62168 1.66377 1.69108 1.72374 1.74673 1.77253 1.78407 1.81661 1.89721 2.04573 2.06432 2.08439 2.09948 2.15967 2.23330 2.30481 2.34563 2.48597 2.48869 2.53251 2.57521 2.59023 2.61395 2.66160 2.71540 2.72860 2.76582 2.76746 2.78686 2.85709 2.87010 3.07876 3.10253 3.10331 3.11663 3.12399 3.12674 3.14495 3.14904 3.15704 3.15957 3.16709 3.23479 3.29573 3.31564 3.31776 3.33192 3.35464 3.40776 3.67826 3.70711 3.73014 3.73606 3.80020 3.91237 3.92283 3.92299 3.93704 3.94888 3.97603 4.96514 4.98328 5.00903 5.00976 5.06038 5.11308 5.23714 5.32534 5.35914 5.36570 5.37914 5.44693 5.62551 5.66812 5.68272 5.69528 5.71575 5.74697 49.88204 49.89445 49.90443 49.92064 49.93510 50.05004 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 -1.148381 0.419016 0.299173 0.406356 0.405241 0.405981 -0.760535 0.381686 -0.753732 0.305501 0.381663 0.314910 -0.745917 0.297620 -0.761934 0.314823 -0.761472 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.849208 0.002814 -0.029214 -0.043056 -0.040755 -0.040580 -1.00000 -2.04289421e+00 -9.29702349e-03 9.65391260e-01 7.15255427e+01 7.49572222e-03 7.10229498e+01 -8.93519762e-01 1.10593684e-03 7.08305458e+01 -28.3387 -10.7181 0.0003 0.0008 0.0011 19.4639 39.1347 53.7668 67.2866 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 39.0746 53.7057 66.5040 75.1694 81.1914 100.7953 115.7540 165.0391 167.4598 197.5901 231.8991 261.2706 268.9456 273.3541 277.1963 381.9137 391.5507 401.8983 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0.109355e+01 0.038839 0.089430 22 0.108118e+01 0.033900 0.078057 23 0.105740e+01 0.024238 0.055810 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.486519e+06 5.687100 13.095031 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1925 -0.0236 2.4538 5.7432 -71.5986 -53.9186 -49.3249 0.0568 -2.9876 -0.0034 -13.3179 4.3621 8.9558 0.0568 -2.9876 -0.0034 18.3189 -0.0691 -15.3734 -16.4142 -0.1805 23.2302 -37.8951 0.0065 9.7198 0.0707 -961.4351 -466.4818 -340.8669 0.3723 8.6030 0.1273 -0.0907 -9.5074 0.1001 -175.7567 -204.5878 -109.8154 -0.0612 -10.2437 0.0430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4008363 1.768E-9 1.06E-5 0.1313657 0.1463271 -458.2545093 -458.2535651 -458.3107625 3.287968,-8.1198442,4.8318763,-2.8654725,-2.556597,-4.0731124 C01 [X(H11O6)] -0.1341224 1.5863706 1.6034098 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0.0535214 0.4441407 0.4303416 0.0028783 -0.0058342 -0.0058399 0.2870117 -0.0888034 -0.0052006 -0.0250559 0.3484776 -0.9257789 -0.0928206 -0.0848018 -0.0935716 -1.2799082 -0.1126224 -0.0855393 -0.1142533 -0.8555718 0.4327157 -0.0327401 -0.0465833 0.0053855 0.3725635 -0.0541637 -0.0139815 0.0219964 0.470223 -1.3436529 0.1020635 0.0672988 0.0656817 -0.890148 0.2347173 0.0917173 0.2099597 -0.8723302 0.3843435 -0.0495605 -0.0164368 0.0009948 0.3142308 -0.0906344 0.0184552 -0.0710597 0.36653 -1.1332406 -0.017495 -0.0978667 -0.0040612 -0.8476279 0.3148543 -0.1413937 0.2944153 -1.1229762 70.8156285|-0.4061504|71.0040938|0.0629795|0.7802606|71.5593161 -0.000006079 -0.000011291 0.000018458 0.000001716 0.000012038 0.000010376 0.000009076 -0.000007271 -0.000000787 -0.000006699 0.000002761 0.000001132 -0.000005503 0.000004292 -0.000005384 0.000014263 0.000007002 -0.000004268 -0.000023948 -0.000030126 0.000007763 -0.000008428 0.000021618 -0.000010841 -0.000006987 -0.000014969 -0.000013273 0.000003088 0.000005215 0.000002584 0.000030446 0.000005726 -0.000002399 0.000012732 0.000005079 0.000003032 -0.000000002 -0.000000775 -0.000008125 0.000002424 0.000003574 0.000001681 -0.000000477 -0.000007533 -0.000009092 0.000000235 0.000007239 0.000005820 -0.000015857 -0.000002580 0.000003325 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:.8242,.7084,-.8837;.6573,1.8127,.3974;1.3521,1.1968,-1.5251;-.8228,.7289,-.7696;.533,-.8241,-1.6085;1.4087,-.2264,.347;-1.0861,-1.7831,.8047;-1.4451,-.9829,.3703;.5531,2.4527,1.1557;.0177,1.9763,1.8009;-.1632,-1.5317,1.0119;1.6371,-.2613,1.8871;.3041,-1.7373,-1.9305;-.2166,-2.0925,-1.195;-1.7968,.6039,-.5715;-2.0101,1.3003,.061;1.5808,-.8415,1.1185; 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:.8242,.7084,-.8837;.6573,1.8127,.3974;1.3521,1.1968,-1.5251;-.8228,.7289,-.7696;.533,-.8241,-1.6085;1.4087,-.2264,.347;-1.0861,-1.7831,.8047;-1.4451,-.9829,.3703;.5531,2.4527,1.1557;.0177,1.9763,1.8009;-.1632,-1.5317,1.0119;1.6371,-.2613,1.8871;.3041,-1.7373,-1.9305;-.2166,-2.0925,-1.195;-1.7968,.6039,-.5715;-2.0101,1.3003,.061;1.5808,-.8415,1.1185; 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/ CONF50 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 30 292.0521205759 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) -0.0157480335 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.699584 0.000000 0.963596 2.134959 0.000000 1.651121 2.174273 2.349490 0.000000 1.720077 3.315380 2.182154 2.225725 0.000000 1.652365 2.173695 2.352302 2.671987 2.224481 0.000000 3.564745 4.016790 4.500232 2.976186 3.060182 2.976061 0.000000 3.095610 3.498004 4.020921 2.148677 2.802477 2.952514 0.978708 0.000000 2.697241 0.997703 3.066267 2.927727 4.287006 2.926341 4.555430 4.051302 0.000000 3.076526 1.550963 3.667436 2.978262 4.442036 2.983376 4.042739 3.597681 0.964309 0.000000 3.096197 3.497932 4.022060 2.952822 2.802153 2.148709 0.978686 1.534950 4.050818 3.600177 0.000000 3.046019 2.734979 3.721504 3.753602 3.708730 1.557244 3.301962 3.510138 3.012550 2.763426 2.370833 0.000000 2.710675 4.259853 3.141896 2.949547 0.995005 2.947927 3.068574 2.987083 5.209856 5.272210 2.986395 4.304558 0.000000 3.004167 4.306921 3.659082 2.916960 1.530251 2.915766 2.202395 2.278299 5.174610 5.058172 2.277655 4.035857 0.968635 0.000000 2.641586 2.902152 3.343126 1.001721 2.922764 3.436338 2.845413 1.878409 3.452999 3.286932 3.120291 4.310926 3.426656 3.186893 0.000000 3.045633 2.736891 3.718944 1.557541 3.710479 3.755132 3.303664 2.372337 3.016003 2.756095 3.512184 4.367462 4.306826 4.037989 0.964634 0.000000 2.642600 2.901242 3.345879 3.436359 2.921400 1.001513 2.845622 3.120267 3.450954 3.293775 1.878692 0.964643 3.424722 3.185529 4.043903 4.312789 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:-.4866,.0002,-1.2889;-1.9615,.0011,-.4443;-.7639,-.0007,-2.2118;-.2496,-1.3359,-.3482;1.2329,.0015,-1.3317;-.2489,1.3361,-.346;1.4206,-.0019,1.7227;.9426,-.7689,1.3471;-2.8213,.002,.0619;-2.5549,-.006,.9886;.943,.766,1.3485;-.8777,2.1821,.8002;2.2236,.0019,-1.239;2.3422,.0006,-.2776;-.0389,-2.0224,.3502;-.8788,-2.1854,.7957;-.0381,2.0215,.3532; 1.9366826 1.3305582 1.2349350 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= 4.67D-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 -458.400836347552 -458.400836348 1 4.568330330465e+02 -1.678864290548e+03 4.715881298413e+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. PT70.500S Tue Jul 18 14:09:08 2023 -19.10925 -19.10917 -19.10463 -19.10415 -19.09867 -19.05905 -1.00517 -0.99486 -0.99087 -0.98611 -0.98365 -0.91161 -0.52319 -0.51946 -0.51179 -0.50852 -0.49889 -0.42583 -0.40088 -0.39341 -0.39146 -0.37780 -0.36409 -0.31120 -0.31018 -0.30829 -0.30705 -0.30470 -0.26984 -0.26914 0.01352 0.06102 0.06435 0.07173 0.09786 0.10815 0.12449 0.12575 0.13453 0.15165 0.16822 0.17645 0.17725 0.18038 0.18357 0.19905 0.20479 0.21623 0.21883 0.22422 0.23220 0.25281 0.25687 0.26232 0.26844 0.27508 0.29390 0.30877 0.31014 0.32614 0.34963 0.37853 0.40899 0.43097 0.47567 0.52213 0.52477 0.54588 0.54703 0.56131 0.58234 0.61377 0.61440 0.62390 0.63388 0.65268 0.95239 0.96464 0.96959 0.97491 0.98549 0.99473 1.01241 1.01958 1.03241 1.04290 1.05000 1.07930 1.08143 1.09737 1.09849 1.12073 1.14612 1.21478 1.23997 1.24138 1.25017 1.28366 1.30886 1.33400 1.34200 1.36819 1.36879 1.38504 1.39337 1.43502 1.47347 1.50705 1.50957 1.52291 1.54237 1.57690 1.60015 1.60246 1.62168 1.66377 1.69108 1.72374 1.74673 1.77253 1.78407 1.81661 1.89721 2.04573 2.06432 2.08439 2.09948 2.15967 2.23330 2.30481 2.34563 2.48597 2.48869 2.53251 2.57521 2.59023 2.61395 2.66160 2.71540 2.72860 2.76582 2.76746 2.78686 2.85709 2.87010 3.07876 3.10253 3.10331 3.11663 3.12399 3.12674 3.14495 3.14904 3.15704 3.15957 3.16709 3.23479 3.29573 3.31564 3.31776 3.33192 3.35464 3.40776 3.67826 3.70711 3.73014 3.73606 3.80020 3.91237 3.92283 3.92299 3.93704 3.94888 3.97603 4.96514 4.98328 5.00903 5.00976 5.06038 5.11308 5.23714 5.32534 5.35914 5.36570 5.37914 5.44693 5.62551 5.66812 5.68272 5.69528 5.71575 5.74697 49.88204 49.89445 49.90443 49.92064 49.93510 50.05004 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 -1.148381 0.419016 0.299173 0.406356 0.405241 0.405981 -0.760536 0.381687 -0.753732 0.305501 0.381663 0.314910 -0.745917 0.297620 -0.761934 0.314823 -0.761472 -1.00000 -5.1925 -0.0236 2.4538 5.7432 -71.5986 -53.9185 -49.3249 0.0568 -2.9876 -0.0034 -13.3179 4.3621 8.9558 0.0568 -2.9876 -0.0034 18.3189 -0.0691 -15.3734 -16.4142 -0.1805 23.2302 -37.8951 0.0065 9.7198 0.0707 -961.4350 -466.4817 -340.8669 0.3723 8.6030 0.1273 -0.0907 -9.5074 0.1001 -175.7567 -204.5878 -109.8154 -0.0612 -10.2437 0.0430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF50water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4008363 RMSD=2.672e-09 Dipole=-0.1341222,1.5863711,1.6034096 Quadrupole=3.287969,-8.1198463,4.8318773,-2.8654745,-2.556596,-4.0731117 PG=C01 [X(H11O6)] 0 0.8242019997 0.7083970926 -0.8837239773 0 0.6573202346 1.8126611098 0.3974231916 0 1.3521323973 1.1967553096 -1.5250610929 0 -0.8228446589 0.7288882757 -0.7696287983 0 0.5330116709 -0.8241043456 -1.6085079778 0 1.4087461192 -0.226400304 0.3470363179 0 -1.0861107036 -1.7830553294 0.8046999313 0 -1.4451170062 -0.9828807802 0.3702988753 0 0.5531492429 2.4526978292 1.1556526298 0 0.0177265105 1.9763270688 1.8008542765 0 -0.1632368673 -1.5316787761 1.0119192578 0 1.637056885 -0.2612751219 1.8870580874 0 0.3041108076 -1.7373170454 -1.9305035419 0 -0.2165613799 -2.0924875174 -1.1949704433 0 -1.7967802032 0.60388763 -0.5714649752 0 -2.0100579114 1.3003491445 0.0609684074 0 1.580825006 -0.8414767777 1.1184619996 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:.8242,.7084,-.8837;.6573,1.8127,.3974;1.3521,1.1968,-1.5251;-.8228,.7289,-.7696;.533,-.8241,-1.6085;1.4087,-.2264,.347;-1.0861,-1.7831,.8047;-1.4451,-.9829,.3703;.5531,2.4527,1.1557;.0177,1.9763,1.8009;-.1632,-1.5317,1.0119;1.6371,-.2613,1.8871;.3041,-1.7373,-1.9305;-.2166,-2.0925,-1.195;-1.7968,.6039,-.5715;-2.0101,1.3003,.061;1.5808,-.8415,1.1185; 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/ CONF50 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 30 292.0521205759 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) -0.0157480335 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.699584 0.000000 0.963596 2.134959 0.000000 1.651121 2.174273 2.349490 0.000000 1.720077 3.315380 2.182154 2.225725 0.000000 1.652365 2.173695 2.352302 2.671987 2.224481 0.000000 3.564745 4.016790 4.500232 2.976186 3.060182 2.976061 0.000000 3.095610 3.498004 4.020921 2.148677 2.802477 2.952514 0.978708 0.000000 2.697241 0.997703 3.066267 2.927727 4.287006 2.926341 4.555430 4.051302 0.000000 3.076526 1.550963 3.667436 2.978262 4.442036 2.983376 4.042739 3.597681 0.964309 0.000000 3.096197 3.497932 4.022060 2.952822 2.802153 2.148709 0.978686 1.534950 4.050818 3.600177 0.000000 3.046019 2.734979 3.721504 3.753602 3.708730 1.557244 3.301962 3.510138 3.012550 2.763426 2.370833 0.000000 2.710675 4.259853 3.141896 2.949547 0.995005 2.947927 3.068574 2.987083 5.209856 5.272210 2.986395 4.304558 0.000000 3.004167 4.306921 3.659082 2.916960 1.530251 2.915766 2.202395 2.278299 5.174610 5.058172 2.277655 4.035857 0.968635 0.000000 2.641586 2.902152 3.343126 1.001721 2.922764 3.436338 2.845413 1.878409 3.452999 3.286932 3.120291 4.310926 3.426656 3.186893 0.000000 3.045633 2.736891 3.718944 1.557541 3.710479 3.755132 3.303664 2.372337 3.016003 2.756095 3.512184 4.367462 4.306826 4.037989 0.964634 0.000000 2.642600 2.901242 3.345879 3.436359 2.921400 1.001513 2.845622 3.120267 3.450954 3.293775 1.878692 0.964643 3.424722 3.185529 4.043903 4.312789 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:-.4866,.0002,-1.2889;-1.9615,.0011,-.4443;-.7639,-.0007,-2.2118;-.2496,-1.3359,-.3482;1.2329,.0015,-1.3317;-.2489,1.3361,-.346;1.4206,-.0019,1.7227;.9426,-.7689,1.3471;-2.8213,.002,.0619;-2.5549,-.006,.9886;.943,.766,1.3485;-.8777,2.1821,.8002;2.2236,.0019,-1.239;2.3422,.0006,-.2776;-.0389,-2.0224,.3502;-.8788,-2.1854,.7957;-.0381,2.0215,.3532; 1.9366826 1.3305582 1.2349350 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= 4.67D-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 -458.400836347551 -458.400836348 1 4.568330330465e+02 -1.678864290548e+03 4.715881298413e+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. PT347.500S Tue Jul 18 14:09:58 2023 -19.10925 -19.10917 -19.10463 -19.10415 -19.09867 -19.05905 -1.00517 -0.99486 -0.99087 -0.98611 -0.98365 -0.91161 -0.52319 -0.51946 -0.51179 -0.50852 -0.49889 -0.42583 -0.40088 -0.39341 -0.39146 -0.37780 -0.36409 -0.31120 -0.31018 -0.30829 -0.30705 -0.30470 -0.26984 -0.26914 0.01352 0.06102 0.06435 0.07173 0.09786 0.10815 0.12449 0.12575 0.13453 0.15165 0.16822 0.17645 0.17725 0.18038 0.18357 0.19905 0.20479 0.21623 0.21883 0.22422 0.23220 0.25281 0.25687 0.26232 0.26844 0.27508 0.29390 0.30877 0.31014 0.32614 0.34963 0.37853 0.40899 0.43097 0.47567 0.52213 0.52477 0.54588 0.54703 0.56131 0.58234 0.61377 0.61440 0.62390 0.63388 0.65268 0.95239 0.96464 0.96959 0.97491 0.98549 0.99473 1.01241 1.01958 1.03241 1.04290 1.05000 1.07930 1.08143 1.09737 1.09849 1.12073 1.14612 1.21478 1.23997 1.24138 1.25017 1.28366 1.30886 1.33400 1.34200 1.36819 1.36879 1.38504 1.39337 1.43502 1.47347 1.50705 1.50957 1.52291 1.54237 1.57690 1.60015 1.60246 1.62168 1.66377 1.69108 1.72374 1.74673 1.77253 1.78407 1.81661 1.89721 2.04573 2.06432 2.08439 2.09948 2.15967 2.23330 2.30481 2.34563 2.48597 2.48869 2.53251 2.57521 2.59023 2.61395 2.66160 2.71540 2.72860 2.76582 2.76746 2.78686 2.85709 2.87010 3.07876 3.10253 3.10331 3.11663 3.12399 3.12674 3.14495 3.14904 3.15704 3.15957 3.16709 3.23479 3.29573 3.31564 3.31776 3.33192 3.35464 3.40776 3.67826 3.70711 3.73014 3.73606 3.80020 3.91237 3.92283 3.92299 3.93704 3.94888 3.97603 4.96514 4.98328 5.00903 5.00976 5.06038 5.11308 5.23714 5.32534 5.35914 5.36570 5.37914 5.44693 5.62551 5.66812 5.68272 5.69528 5.71575 5.74697 49.88204 49.89445 49.90443 49.92064 49.93510 50.05004 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 -1.148381 0.419016 0.299173 0.406356 0.405241 0.405981 -0.760536 0.381687 -0.753732 0.305501 0.381663 0.314910 -0.745917 0.297620 -0.761934 0.314823 -0.761472 -1.00000 -5.1925 -0.0236 2.4538 5.7432 -71.5986 -53.9185 -49.3249 0.0568 -2.9876 -0.0034 -13.3179 4.3621 8.9558 0.0568 -2.9876 -0.0034 18.3189 -0.0691 -15.3734 -16.4142 -0.1805 23.2302 -37.8951 0.0065 9.7198 0.0707 -961.4350 -466.4817 -340.8669 0.3723 8.6030 0.1273 -0.0907 -9.5074 0.1001 -175.7567 -204.5878 -109.8154 -0.0612 -10.2437 0.0430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF50 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4008363 RMSD=2.672e-09 Dipole=-0.1341222,1.5863711,1.6034096 Quadrupole=3.287969,-8.1198463,4.8318773,-2.8654745,-2.556596,-4.0731117 PG=C01 [X(H11O6)] 0 0.8242019997 0.7083970926 -0.8837239773 0 0.6573202346 1.8126611098 0.3974231916 0 1.3521323973 1.1967553096 -1.5250610929 0 -0.8228446589 0.7288882757 -0.7696287983 0 0.5330116709 -0.8241043456 -1.6085079778 0 1.4087461192 -0.226400304 0.3470363179 0 -1.0861107036 -1.7830553294 0.8046999313 0 -1.4451170062 -0.9828807802 0.3702988753 0 0.5531492429 2.4526978292 1.1556526298 0 0.0177265105 1.9763270688 1.8008542765 0 -0.1632368673 -1.5316787761 1.0119192578 0 1.637056885 -0.2612751219 1.8870580874 0 0.3041108076 -1.7373170454 -1.9305035419 0 -0.2165613799 -2.0924875174 -1.1949704433 0 -1.7967802032 0.60388763 -0.5714649752 0 -2.0100579114 1.3003491445 0.0609684074 0 1.580825006 -0.8414767777 1.1184619996 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:.8242,.7084,-.8837;.6573,1.8127,.3974;1.3521,1.1968,-1.5251;-.8228,.7289,-.7696;.533,-.8241,-1.6085;1.4087,-.2264,.347;-1.0861,-1.7831,.8047;-1.4451,-.9829,.3703;.5531,2.4527,1.1557;.0177,1.9763,1.8009;-.1632,-1.5317,1.0119;1.6371,-.2613,1.8871;.3041,-1.7373,-1.9305;-.2166,-2.0925,-1.195;-1.7968,.6039,-.5715;-2.0101,1.3003,.061;1.5808,-.8415,1.1185; 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/ CONF50 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 30 292.0521205759 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) -0.0157480335 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.699584 0.000000 0.963596 2.134959 0.000000 1.651121 2.174273 2.349490 0.000000 1.720077 3.315380 2.182154 2.225725 0.000000 1.652365 2.173695 2.352302 2.671987 2.224481 0.000000 3.564745 4.016790 4.500232 2.976186 3.060182 2.976061 0.000000 3.095610 3.498004 4.020921 2.148677 2.802477 2.952514 0.978708 0.000000 2.697241 0.997703 3.066267 2.927727 4.287006 2.926341 4.555430 4.051302 0.000000 3.076526 1.550963 3.667436 2.978262 4.442036 2.983376 4.042739 3.597681 0.964309 0.000000 3.096197 3.497932 4.022060 2.952822 2.802153 2.148709 0.978686 1.534950 4.050818 3.600177 0.000000 3.046019 2.734979 3.721504 3.753602 3.708730 1.557244 3.301962 3.510138 3.012550 2.763426 2.370833 0.000000 2.710675 4.259853 3.141896 2.949547 0.995005 2.947927 3.068574 2.987083 5.209856 5.272210 2.986395 4.304558 0.000000 3.004167 4.306921 3.659082 2.916960 1.530251 2.915766 2.202395 2.278299 5.174610 5.058172 2.277655 4.035857 0.968635 0.000000 2.641586 2.902152 3.343126 1.001721 2.922764 3.436338 2.845413 1.878409 3.452999 3.286932 3.120291 4.310926 3.426656 3.186893 0.000000 3.045633 2.736891 3.718944 1.557541 3.710479 3.755132 3.303664 2.372337 3.016003 2.756095 3.512184 4.367462 4.306826 4.037989 0.964634 0.000000 2.642600 2.901242 3.345879 3.436359 2.921400 1.001513 2.845622 3.120267 3.450954 3.293775 1.878692 0.964643 3.424722 3.185529 4.043903 4.312789 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:-.4866,.0002,-1.2889;-1.9615,.0011,-.4443;-.7639,-.0007,-2.2118;-.2496,-1.3359,-.3482;1.2329,.0015,-1.3317;-.2489,1.3361,-.346;1.4206,-.0019,1.7227;.9426,-.7689,1.3471;-2.8213,.002,.0619;-2.5549,-.006,.9886;.943,.766,1.3485;-.8777,2.1821,.8002;2.2236,.0019,-1.239;2.3422,.0006,-.2776;-.0389,-2.0224,.3502;-.8788,-2.1854,.7957;-.0381,2.0215,.3532; 1.9366826 1.3305582 1.2349350 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= 2.85D-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 -458.404867486046 -458.416704119680 -0.011836633635 -458.416765008961 -0.000060889281 -458.416778703657 -0.000013694696 -458.416786671512 -0.000007967854 -458.416786692951 -0.000000021439 -458.416786766284 -0.000000073334 -458.416786766374 -0.000000000090 -458.416786766473 -0.000000000099 -458.416786766 9 4.567833550082e+02 -1.679060220467e+03 4.718177873797e+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. PT693.500S Tue Jul 18 14:11:28 2023 -19.10892 -19.10884 -19.10434 -19.10405 -19.09860 -19.05882 -1.00382 -0.99354 -0.98958 -0.98482 -0.98233 -0.91081 -0.52182 -0.51808 -0.51046 -0.50714 -0.49759 -0.42543 -0.40102 -0.39360 -0.39163 -0.37797 -0.36384 -0.31131 -0.31028 -0.30869 -0.30715 -0.30515 -0.26951 -0.26892 0.01269 0.05954 0.06292 0.06970 0.09717 0.10642 0.12276 0.12522 0.13325 0.15057 0.16729 0.17381 0.17586 0.17774 0.18126 0.19700 0.20273 0.21507 0.21566 0.22128 0.23080 0.24820 0.25425 0.25480 0.26471 0.27258 0.27760 0.29987 0.30564 0.32297 0.34472 0.36533 0.38609 0.42380 0.46301 0.49262 0.49889 0.50077 0.50606 0.53543 0.53670 0.55082 0.55777 0.56713 0.58401 0.59499 0.60915 0.61130 0.64088 0.66359 0.67084 0.69155 0.73209 0.73903 0.78046 0.78397 0.79516 0.79780 0.82074 0.83771 0.83814 0.84960 0.86351 0.87248 0.88210 0.90715 0.91275 0.92439 0.92832 0.93847 0.95166 0.96692 0.97126 0.99208 1.01569 1.02024 1.02193 1.03488 1.05265 1.05748 1.05926 1.06987 1.08496 1.10007 1.10112 1.11521 1.12934 1.14380 1.14996 1.15811 1.16250 1.17841 1.21081 1.23454 1.25401 1.25887 1.27402 1.30354 1.31682 1.31881 1.35351 1.38204 1.39721 1.41472 1.44023 1.47362 1.47984 1.48311 1.49429 1.51832 1.55069 1.55983 1.56022 1.60015 1.60599 1.62231 1.64498 1.65870 1.67586 1.70461 1.80494 1.87549 1.95192 1.95724 1.95803 1.97813 2.03361 2.15126 2.16817 2.21391 2.31212 2.43660 2.60485 2.66471 2.69429 2.72857 2.75169 2.75243 2.79055 2.82203 2.83790 2.85200 2.92029 3.02174 3.07435 3.10457 3.11826 3.12282 3.16011 3.19563 3.20133 3.24792 3.27225 3.29135 3.32381 3.34095 3.36793 3.37131 3.37784 3.41449 3.43288 3.45065 3.46823 3.49280 3.49534 3.54018 3.55702 3.56014 3.56786 3.58505 3.58763 3.61832 3.61969 3.76380 3.81878 3.84193 3.94321 3.96372 3.98794 4.01532 4.03123 4.03471 4.05277 4.06648 4.12714 4.14991 4.16780 4.20961 4.21708 4.26929 4.26966 4.32592 4.36953 4.38054 4.40121 4.42723 4.64914 4.66642 4.68011 4.70355 4.79796 4.81232 4.83031 4.88961 4.91755 4.98630 5.01096 5.01503 5.01537 5.02073 5.03024 5.03476 5.04214 5.05335 5.15662 5.15742 5.17851 5.18415 5.19627 5.22960 5.23465 5.25226 5.28081 5.29707 5.31233 5.31797 5.32719 5.34263 5.34797 5.39703 5.39993 5.40824 5.42999 5.44820 5.45964 5.46445 5.48045 5.48943 5.54337 5.56823 5.59034 5.59588 5.60310 5.60634 5.61140 5.62647 5.67014 5.67998 5.70275 5.71489 5.75037 5.77816 5.86616 5.91612 6.01823 6.02849 6.88562 6.91545 6.97287 6.98703 7.00543 7.00954 7.01454 7.03921 7.06179 7.08840 7.17855 14.34510 14.34708 14.35101 14.35423 14.36374 14.36908 14.37555 14.38958 14.39146 14.40905 14.41906 14.43318 14.43347 14.44392 14.47771 14.48955 14.56979 14.58772 14.64084 14.64937 14.65999 14.68710 14.69747 14.72125 15.03763 15.05971 15.07198 15.07742 15.09646 15.09842 50.01640 50.03487 50.03517 50.04584 50.05789 50.19735 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 -1.181430 0.518229 0.262780 0.501673 0.490888 0.500899 -0.855148 0.429804 -0.819637 0.293678 0.429887 0.289689 -0.847210 0.335769 -0.820033 0.289555 -0.819393 -1.00000 -4.9172 -0.0221 2.3797 5.4628 -70.0923 -53.3283 -48.7405 0.0530 -2.8020 -0.0046 -12.7053 4.0588 8.6465 0.0530 -2.8020 -0.0046 17.1378 -0.0655 -15.0643 -15.2784 -0.1660 22.2428 -36.1049 0.0064 9.8398 0.0695 -939.1926 -459.8461 -336.7837 0.3319 8.9010 0.1205 -0.0900 -9.0318 0.0937 -174.8408 -200.0816 -109.4352 -0.0668 -10.0762 0.0434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF50 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4167868 RMSD=6.640e-09 Dipole=-0.1383317,1.4964991,1.5363854 Quadrupole=3.1118423,-7.7350119,4.6231695,-2.6816211,-2.4958738,-3.91236 PG=C01 [X(H11O6)] 0 0.8242019997 0.7083970926 -0.8837239773 0 0.6573202346 1.8126611098 0.3974231916 0 1.3521323973 1.1967553096 -1.5250610929 0 -0.8228446589 0.7288882757 -0.7696287983 0 0.5330116709 -0.8241043456 -1.6085079778 0 1.4087461192 -0.226400304 0.3470363179 0 -1.0861107036 -1.7830553294 0.8046999313 0 -1.4451170062 -0.9828807802 0.3702988753 0 0.5531492429 2.4526978292 1.1556526298 0 0.0177265105 1.9763270688 1.8008542765 0 -0.1632368673 -1.5316787761 1.0119192578 0 1.637056885 -0.2612751219 1.8870580874 0 0.3041108076 -1.7373170454 -1.9305035419 0 -0.2165613799 -2.0924875174 -1.1949704433 0 -1.7967802032 0.60388763 -0.5714649752 0 -2.0100579114 1.3003491445 0.0609684074 0 1.580825006 -0.8414767777 1.1184619996