Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization acidity/ CONF15 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:-.1617,-.1864,-.819;.2886,2.3679,1.2319;-.0195,.0746,-1.7345;-.8196,1.1421,-.1914;.3167,-1.814,-.9364;1.2469,-.0338,-.0739;-2.5906,-1.2521,-.709;-1.6917,-.8344,-.7656;1.1534,2.4043,1.6781;1.606,1.6222,1.3154;-2.4024,-2.1818,-.5619;2.0309,-.582,1.1479;.6486,-2.7444,-.9873;1.4949,-2.7072,-.5345;-1.2189,1.966,.2222;-1.8448,1.626,.868;2.1093,.0612,.4367; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187262/Gau-27520.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187262/" 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/ CONF15 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 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9626 1.6098 1.7006 1.6008 1.6624 0.9739 1.8583 1.0046 0.9891 1.0067 0.9928 0.9599 0.9737 1.8607 0.9622 0.9606 0.9615 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 3 3 3 3 4 4 4 5 5 6 8 2 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 4 16 16 10 12 12 101.9744 98.7546 106.6671 105.7969 158.7087 95.7127 86.1616 82.8643 83.5714 146.3088 103.8089 102.2414 103.5906 94.5144 103.8656 104.1968 94.9949 104.007 100.9375 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 9 1 1 1 1 9 9 1 1 1 1 9 2 4 5 6 8 10 2 4 5 6 8 10 15 15 13 17 7 17 15 15 13 17 7 17 6 9 11 2 16 4 6 9 11 2 16 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8118 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 178.8505 183.0909 178.5193 180.7575 167.3176 179.5869 180.9197 181.4396 177.6881 182.3887 180.8274 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 3 4 6 8 3 3 5 5 6 6 8 8 3 3 4 4 5 5 8 8 10 10 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 17 11 11 11 11 14 14 14 14 2 16 2 16 2 16 2 16 10 12 10 12 10 12 10 12 4 16 6 12 109.8683 -148.6344 12.8017 -53.4488 106.625 -83.2633 0.9309 -148.1648 -109.4197 145.2834 82.9172 -22.3796 -1.0389 -106.3358 145.2013 39.9044 104.6265 -153.1706 0.3026 102.5055 -158.3602 -56.1574 -90.4118 11.791 0.2355 105.0234 0.9828 -103.4673 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 304 204 276.1667130801 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= 3.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00071 0.00164 0.00319 0.00374 0.00997 0.01244 0.01436 0.01728 0.01829 0.02049 0.02383 0.02629 0.02789 0.02988 0.03474 0.04136 0.04179 0.04883 0.05725 0.06216 0.06530 0.06931 0.07418 0.07778 0.08025 0.08131 0.08443 0.09209 0.09518 0.09848 0.13438 0.16016 0.16693 0.44347 0.46603 0.48706 0.49358 0.51135 0.52027 0.54877 0.55189 0.55314 0.55479 0.55903 -8.70511659e-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 1.82248 3.09548 3.20183 3.10332 3.17548 1.85015 3.49623 1.90279 1.88423 1.90116 1.88668 1.82196 1.84964 3.50131 1.82311 1.82227 1.82278 1.87674 1.83833 1.90859 1.88902 2.55948 1.64335 1.44956 1.39933 1.42176 2.46628 1.82493 1.78741 1.82207 1.67720 1.97480 1.83051 1.67120 1.82862 1.97821 2.92013 3.10002 3.13496 3.10792 3.11061 2.91940 3.17233 3.15742 3.16806 3.10827 3.16821 3.10088 1.77964 -2.65340 -0.02542 -1.12878 1.62201 -1.69246 -0.25304 -2.80072 -2.12428 2.14345 1.17327 -0.84218 -0.17585 -2.19131 2.29012 0.27467 2.09553 -2.17209 0.17294 2.18851 -2.39247 -0.37691 -1.28171 0.73386 0.10470 1.97955 -0.10011 -1.97072 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00041 0.00001 -0.00035 -0.00019 0.00005 0.00016 0.00000 -0.00006 -0.00011 0.00004 0.00001 0.00006 -0.00015 -0.00008 -0.00005 -0.00001 0.00005 -0.00002 0.00001 -0.00013 -0.00003 -0.00007 0.00018 0.00001 -0.00008 0.00009 -0.00013 -0.00015 0.00026 0.00003 -0.00008 0.00010 -0.00013 0.00010 -0.00019 0.00004 0.00002 -0.00009 0.00042 0.00067 -0.00000 0.00016 -0.00024 -0.00019 0.00010 0.00041 0.00000 0.00130 0.00150 0.00143 0.00194 0.00093 0.00090 0.00089 0.00077 0.00055 0.00058 0.00040 0.00043 0.00053 0.00056 0.00061 0.00064 -0.00054 -0.00070 -0.00061 -0.00077 -0.00058 -0.00074 -0.00097 -0.00113 -0.00035 -0.00024 0.00056 0.00056 -0.00000 -0.00015 0.00018 0.00021 -0.00007 -0.00003 -0.00009 0.00004 -0.00001 0.00007 0.00001 -0.00001 0.00000 -0.00033 0.00005 0.00001 -0.00000 0.00006 0.00020 0.00000 0.00004 -0.00024 0.00006 -0.00000 -0.00021 -0.00003 -0.00007 0.00003 0.00005 -0.00008 0.00013 0.00017 -0.00001 -0.00018 -0.00001 0.00006 -0.00006 -0.00021 -0.00023 0.00010 -0.00046 0.00016 -0.00014 0.00003 0.00008 -0.00014 -0.00028 -0.00010 0.00006 0.00006 -0.00021 -0.00007 0.00003 0.00010 0.00008 0.00002 0.00014 -0.00004 -0.00017 -0.00036 0.00016 -0.00003 0.00009 -0.00010 0.00001 0.00001 -0.00011 -0.00010 0.00012 0.00013 -0.00023 -0.00023 -0.00023 -0.00017 0.00015 0.00022 0.00000 -0.00056 0.00018 -0.00013 -0.00026 0.00002 0.00007 0.00004 -0.00007 -0.00003 0.00005 0.00001 0.00006 -0.00048 -0.00003 -0.00003 -0.00001 0.00011 0.00018 0.00002 -0.00009 -0.00027 -0.00001 0.00018 -0.00020 -0.00011 0.00002 -0.00010 -0.00010 0.00017 0.00016 0.00008 0.00008 -0.00031 0.00008 -0.00013 -0.00002 -0.00019 -0.00032 0.00052 0.00020 0.00016 0.00001 -0.00021 -0.00012 -0.00004 0.00013 -0.00009 0.00136 0.00156 0.00123 0.00186 0.00096 0.00101 0.00097 0.00079 0.00070 0.00054 0.00024 0.00008 0.00069 0.00053 0.00070 0.00055 -0.00054 -0.00069 -0.00072 -0.00088 -0.00045 -0.00061 -0.00121 -0.00136 -0.00059 -0.00040 0.00071 0.00078 1.82248 3.09493 3.20202 3.10319 3.17522 1.85016 3.49630 1.90283 1.88416 1.90113 1.88673 1.82197 1.84970 3.50083 1.82307 1.82224 1.82276 1.87685 1.83851 1.90861 1.88893 2.55921 1.64334 1.44973 1.39914 1.42164 2.46630 1.82482 1.78731 1.82224 1.67736 1.97488 1.83060 1.67090 1.82871 1.97808 2.92010 3.09983 3.13464 3.10844 3.11081 2.91956 3.17234 3.15721 3.16794 3.10822 3.16834 3.10078 1.78100 -2.65183 -0.02420 -1.12692 1.62296 -1.69146 -0.25206 -2.79993 -2.12358 2.14399 1.17351 -0.84210 -0.17516 -2.19078 2.29083 0.27521 2.09499 -2.17279 0.17223 2.18763 -2.39293 -0.37752 -1.28291 0.73249 0.10411 1.97915 -0.09940 -1.96994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.001756 0.000604 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.205841e-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 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9644 1.6381 1.6943 1.6422 1.6804 0.9791 1.8501 1.0069 0.9971 1.0061 0.9984 0.9641 0.9788 1.8528 0.9647 0.9643 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 3 3 3 3 4 4 4 5 5 6 8 2 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 4 16 16 10 12 12 107.5292 105.3283 109.3544 108.2332 146.6473 94.1572 83.0536 80.176 81.4607 141.3073 104.5607 102.411 104.3967 96.0964 113.1476 104.8807 95.753 104.7724 113.3433 -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 9 1 1 1 1 9 9 1 1 1 1 2 4 5 6 8 10 2 4 5 6 8 15 15 13 17 7 17 15 15 13 17 7 6 9 11 2 16 4 6 9 11 2 16 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.311 -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 = 0.0 177.6183 179.6201 178.0708 178.2249 167.2693 181.7611 180.9067 181.5165 178.0905 181.525 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 3 4 6 8 3 3 5 5 6 6 8 8 3 3 4 4 5 5 8 8 10 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 11 11 11 11 14 14 14 14 2 16 2 16 2 16 2 16 10 12 10 12 10 12 10 12 4 16 6 101.966 -152.0284 -1.4567 -64.6744 92.9342 -96.9709 -14.498 -160.4693 -121.7121 122.8109 67.2236 -48.2535 -10.0757 -125.5528 131.2145 15.7374 120.0649 -124.4518 9.909 125.3922 -137.0785 -21.5953 -73.4363 42.0469 5.9986 113.42 -5.7359 -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) -0.0136557620 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:-.1617,-.1864,-.819;.2886,2.3679,1.2319;-.0195,.0745,-1.7345;-.8196,1.1421,-.1914;.3167,-1.814,-.9364;1.2469,-.0338,-.0739;-2.5906,-1.2521,-.709;-1.6917,-.8344,-.7656;1.1534,2.4043,1.6781;1.606,1.6222,1.3154;-2.4024,-2.1819,-.5619;2.0309,-.582,1.1479;.6486,-2.7444,-.9873;1.4949,-2.7072,-.5345;-1.2189,1.966,.2222;-1.8448,1.626,.868;2.1093,.0612,.4367; 0.000000 3.306531 0.000000 0.962563 3.762147 0.000000 1.609846 2.180911 2.039885 0.000000 1.700579 4.710734 2.077686 3.253491 0.000000 1.600833 2.896884 2.091193 2.380614 2.185933 0.000000 2.654636 5.016086 3.069530 3.022647 2.969817 4.076015 0.000000 1.662376 4.262167 2.135704 2.235352 2.241074 3.123232 0.992817 0.000000 3.831068 0.973880 4.295320 2.996884 5.032974 3.003870 5.752022 4.955389 0.000000 3.309330 1.516148 3.786769 2.895654 4.305934 2.191299 5.474640 4.608733 0.973721 0.000000 3.011384 5.582026 3.484895 3.700125 2.769308 4.262562 0.959936 1.536917 6.220496 5.836314 0.000000 2.971995 3.427068 3.597722 3.590516 2.966601 1.551789 5.025440 4.193137 3.157453 2.251072 5.013637 0.000000 2.688534 5.584778 2.991821 4.230112 0.989056 2.922200 3.577201 3.028818 5.819687 5.028561 3.131417 3.338516 0.000000 3.029843 5.507457 3.386992 4.504675 1.532142 2.724059 4.340397 3.703375 5.580351 4.709405 3.932652 2.762997 0.960586 0.000000 2.614284 1.858279 2.974042 1.004633 4.241386 3.188605 3.620113 3.006965 2.817703 3.048471 4.384099 4.232041 5.209421 5.456761 0.000000 2.993944 2.287794 3.537251 1.551623 4.445511 3.633364 3.365590 2.957389 3.201770 3.479711 4.105567 4.469318 5.362826 5.647834 0.961483 0.000000 2.606810 3.044360 3.040720 3.184549 2.935174 1.006686 5.012583 4.085910 2.818714 1.860698 5.136476 0.962161 3.468809 2.997447 3.840668 4.274284 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:.5638,.0978,.6014;-2.6144,.6064,-.1557;.699,.1055,1.5544;-.596,1.1993,.4195;1.8104,-.9764,.172;-.3647,-1.1659,.2796;2.2236,1.9067,-.4085;1.5969,1.247,-.0115;-3.1319,-.1914,-.3655;-2.474,-.9002,-.2512;2.8706,1.3629,-.8637;-.707,-2.1495,-.8709;2.496,-1.6446,-.0761;1.9813,-2.4254,-.2954;-1.3289,1.8734,.2867;-1.1169,2.2897,-.5537;-.9583,-1.941,.0342; 1.9470972 1.1636016 0.7652542 -19.10500 -19.10490 -19.10378 -19.10128 -19.09871 -19.06145 -1.00305 -0.99442 -0.99234 -0.98925 -0.98248 -0.91775 -0.51715 -0.51580 -0.51016 -0.50810 -0.50286 -0.42542 -0.39870 -0.39829 -0.38936 -0.38203 -0.36675 -0.30951 -0.30913 -0.30723 -0.30652 -0.30377 -0.27191 -0.27097 0.01408 0.05419 0.05737 0.08630 0.09262 0.10426 0.11877 0.13053 0.13801 0.14267 0.15386 0.16439 0.17176 0.17896 0.18469 0.18966 0.19531 0.20139 0.22490 0.23466 0.23681 0.23827 0.24345 0.26526 0.26755 0.28251 0.28628 0.30931 0.31663 0.32345 0.33357 0.35933 0.40262 0.42111 0.46900 0.50846 0.51493 0.52809 0.53979 0.55421 0.59628 0.60107 0.60878 0.63961 0.64852 0.66501 0.92901 0.95112 0.95818 0.96756 0.98360 0.98971 1.00166 1.01253 1.01990 1.03256 1.04049 1.04996 1.07047 1.07777 1.10770 1.12250 1.19218 1.22831 1.23723 1.25819 1.27730 1.28697 1.30034 1.30918 1.32412 1.33965 1.38086 1.39083 1.40992 1.44038 1.46728 1.46957 1.48899 1.50833 1.52613 1.54747 1.55560 1.59730 1.60782 1.62223 1.68340 1.70268 1.72432 1.76546 1.79636 1.80145 1.84441 2.05219 2.05979 2.06679 2.08697 2.09730 2.29990 2.34619 2.45783 2.46867 2.48889 2.55116 2.57090 2.58341 2.62448 2.64489 2.69262 2.76397 2.76888 2.78680 2.81454 2.89283 2.96446 3.09009 3.09653 3.10549 3.10790 3.13142 3.13798 3.14545 3.15029 3.16642 3.17170 3.20418 3.21965 3.23371 3.33365 3.33915 3.35105 3.35641 3.39330 3.66963 3.70481 3.71298 3.73917 3.75569 3.91514 3.92257 3.93171 3.95939 3.96695 3.98647 4.95390 4.95714 4.95972 5.03199 5.05580 5.21313 5.25688 5.34181 5.35364 5.35957 5.40522 5.44204 5.60625 5.65300 5.70101 5.70288 5.73253 5.76024 49.89009 49.89449 49.91363 49.92952 49.93934 50.03448 1-A. 2.3425 -2.3422 -2.1719 3.9611 -87.0138 -57.7470 -40.3322 -3.8290 -0.2732 1.4833 -25.3161 3.9507 21.3654 -3.8290 -0.2732 1.4833 51.4748 -31.9333 3.1623 -16.5733 10.9615 -0.4129 5.6561 -2.6784 -21.8779 5.1304 -1501.0146 -680.7550 -74.0648 30.7049 -59.5239 -75.3437 17.2391 0.0338 3.0270 -366.8358 -199.0008 -114.8169 -9.5124 21.1748 4.4229 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:-.1254,-.1361,-.9691;.1874,2.208,1.3994;-.0126,.0576,-1.9071;-.8052,1.1809,-.2716;.3194,-1.7613,-.7908;1.3127,.0499,-.1983;-2.5667,-1.166,-.5786;-1.6569,-.7911,-.748;1.0243,2.1864,1.907;1.5274,1.48,1.4532;-2.4244,-2.1151,-.4865;2.3124,-.6816,.7522;.5772,-2.7154,-.6593;1.5121,-2.6812,-.4254;-1.1968,1.9841,.1924;-2.0087,1.6622,.602;2.17,.1667,.3152; 0.000000 3.347034 0.000000 0.964417 3.949362 0.000000 1.638059 2.198299 2.136579 0.000000 1.694338 4.535364 2.159816 3.192281 0.000000 1.642206 2.911411 2.162567 2.402103 2.148981 0.000000 2.678266 4.783371 3.128175 2.950351 2.954458 4.083191 0.000000 1.680393 4.123998 2.183562 2.200263 2.202037 3.135009 0.998391 0.000000 3.871435 0.979055 4.489392 3.017380 4.833150 3.013313 5.505595 4.806625 0.000000 3.348324 1.525938 3.960658 2.916438 4.123219 2.195166 5.281175 4.488133 0.978787 0.000000 3.071680 5.391401 3.543452 3.678528 2.783266 4.328587 0.964141 1.552531 6.010465 5.683706 0.000000 3.033672 3.644752 3.608884 3.773131 2.742017 1.561358 5.080448 4.244785 3.349359 2.404205 5.101687 0.000000 2.691199 5.350714 3.097575 4.152424 0.997091 2.898400 3.505850 2.949925 5.551021 4.792438 3.065926 3.023228 0.000000 3.074781 5.384130 3.467174 4.506566 1.549902 2.747784 4.353768 3.703908 5.419570 4.565664 3.977466 2.454755 0.964305 0.000000 2.644364 1.850124 3.085777 1.006912 4.158571 3.192425 3.520500 2.966148 2.813199 3.043862 4.332618 4.442296 5.094928 5.430008 0.000000 3.041272 2.399250 3.585352 1.563047 4.368104 3.777780 3.115096 2.822245 3.343183 3.641665 3.952970 4.918125 5.238457 5.684772 0.964573 0.000000 2.647559 3.045193 3.116750 3.197597 2.892170 1.006053 5.001016 4.085670 2.815284 1.852812 5.192070 0.964747 3.434098 3.015231 3.827978 4.447469 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:.6014,.0772,.8021;-2.4835,.6658,-.3554;.8124,.0899,1.743;-.5511,1.2113,.5395;1.7081,-1.0027,.1095;-.3998,-1.1854,.4857;2.1466,1.8626,-.4622;1.5886,1.1945,.0269;-2.9847,-.1247,-.6425;-2.3808,-.856,-.4008;2.8398,1.3394,-.8807;-.5663,-2.4329,-.4384;2.3473,-1.6347,-.322;1.8852,-2.4811,-.3211;-1.279,1.8805,.3495;-.9047,2.472,-.3141;-1.0251,-1.9378,.2509; 1.8590018 1.2193218 0.8068922 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= 5.85D-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 9.21618887e-01 -9.21479932e-01 -8.54493703e-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 -0.000413312 -0.000225148 -0.001842989 -0.004243152 0.000194888 -0.001894217 0.000467311 0.000833071 -0.002571754 0.001054813 -0.002699408 -0.000990404 -0.001689493 0.004956621 0.000607804 -0.001997096 0.000033453 -0.000936567 -0.005274207 0.001517550 -0.000089729 0.004408056 0.002076100 -0.000014108 0.002036124 0.004042192 0.003578274 0.002338641 -0.003637630 -0.001744123 -0.000118450 -0.004547797 0.000560693 0.001127096 -0.002350480 0.001840942 -0.001604166 -0.004980767 -0.001489732 0.003643121 -0.000815642 0.001651362 0.000394793 0.004237969 0.000464397 -0.002992921 -0.000338400 0.002015220 0.002862841 0.001703427 0.000854932 0.005274207 0.002443358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400552492686 -458.400560166243 -0.000007673557 -458.400560229867 -0.000000063623 -458.400560232851 -0.000000002984 -458.400560242069 -0.000000009218 -458.400560242102 -0.000000000033 -458.400560242152 -0.000000000050 -458.400560242 7 4.568371184083e+02 -1.648249376088e+03 4.563189053998e+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) PT4048.200S Tue Jul 18 13:16:24 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 -1.131580 0.382198 0.275027 0.453552 0.425119 0.432853 -0.765027 0.428618 -0.786780 0.383295 0.303672 0.296160 -0.755522 0.302572 -0.780188 0.303676 -0.767645 -1.00000 -19.10770 -19.10687 -19.10391 -19.10272 -19.09893 -19.06144 -1.00157 -0.99277 -0.99134 -0.98704 -0.98090 -0.91492 -0.51745 -0.51678 -0.51329 -0.50848 -0.50094 -0.42407 -0.39967 -0.39783 -0.38481 -0.37858 -0.36523 -0.31029 -0.30984 -0.30854 -0.30560 -0.30275 -0.27227 -0.27083 0.01372 0.05235 0.05927 0.08382 0.09548 0.10741 0.11565 0.13077 0.13540 0.14396 0.15556 0.16893 0.17697 0.17870 0.17944 0.18662 0.19271 0.20585 0.22209 0.23257 0.23991 0.24692 0.25215 0.26137 0.26414 0.27002 0.28099 0.30386 0.31019 0.31562 0.31787 0.32855 0.37408 0.38047 0.46348 0.51875 0.52606 0.52913 0.55130 0.55771 0.58620 0.58793 0.61046 0.62770 0.63557 0.64506 0.94240 0.94896 0.95823 0.97348 0.97871 0.98378 0.99713 1.01663 1.02252 1.03046 1.03760 1.05674 1.07111 1.07402 1.09516 1.11806 1.19306 1.22215 1.23089 1.26147 1.26331 1.28576 1.29546 1.32393 1.32643 1.33274 1.38486 1.39005 1.41265 1.42656 1.46336 1.47403 1.49268 1.50973 1.52235 1.54316 1.56798 1.59008 1.61172 1.62243 1.67715 1.68827 1.69070 1.75767 1.78930 1.79673 1.86383 2.05027 2.06223 2.07005 2.08196 2.10012 2.28038 2.33805 2.43829 2.45320 2.47281 2.52568 2.54249 2.57733 2.59113 2.62642 2.68872 2.75313 2.75853 2.77316 2.80553 2.86727 2.93833 3.07016 3.07974 3.09121 3.10371 3.12783 3.13123 3.14363 3.14431 3.16159 3.17356 3.19744 3.21480 3.21851 3.31902 3.32858 3.33826 3.34632 3.38037 3.67770 3.70685 3.70845 3.72261 3.74258 3.90746 3.91149 3.91977 3.93870 3.94671 3.96803 4.95120 4.95713 4.95958 5.00890 5.02491 5.19738 5.23149 5.33965 5.34580 5.34946 5.39394 5.41710 5.61332 5.63006 5.67872 5.68479 5.71589 5.72800 49.87890 49.88631 49.90976 49.91398 49.92818 50.02236 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 -1.117891 0.383280 0.281823 0.434904 0.409656 0.417441 -0.762634 0.419110 -0.787652 0.383903 0.308500 0.306076 -0.754627 0.305464 -0.775557 0.311831 -0.763626 -1.00000 1.36093479e+00 -1.10367950e+00 -9.01231962e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4592 -2.8053 -0.2291 4.4596 -83.3492 -51.0432 -44.2710 -3.7283 -0.0950 0.6354 -23.7947 8.5113 15.2835 -3.7283 -0.0950 0.6354 53.7269 -36.9276 8.8267 -11.2202 8.5446 12.4259 10.0784 -0.4584 -18.1622 0.8167 -1332.7608 -602.3740 -108.7107 34.2211 -64.9250 -77.4030 18.3784 -0.8421 -0.2774 -344.4242 -201.3471 -131.6251 -16.8968 28.2491 4.2455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4005602 2.75E-9 1.465E-5 1.572892,-7.2365632,5.6636712,-8.4078403,-5.4638133,-10.2454169 C01 [X(H11O6)] 0.5036894 -1.6126715 -0.4732461 -0.000034948 0.000032610 -0.000013683 -0.000006392 0.000002125 0.000004670 -0.000003682 0.000017677 0.000003241 -0.000003637 -0.000026896 -0.000012549 0.000015559 -0.000027499 0.000016503 0.000003103 0.000014770 0.000015628 -0.000008998 -0.000009598 0.000002151 0.000021995 -0.000000496 -0.000006020 -0.000014009 0.000015530 0.000014875 0.000002785 -0.000034337 -0.000022964 0.000007417 -0.000005221 -0.000002713 -0.000000479 0.000009660 0.000003544 0.000011134 0.000028812 -0.000010065 -0.000000614 0.000001905 -0.000008159 0.000001304 -0.000012540 0.000024122 -0.000002870 -0.000002482 0.000002023 0.000012330 -0.000004017 -0.000010606 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:-.1254,-.1361,-.9691;.1874,2.208,1.3994;-.0126,.0576,-1.9071;-.8052,1.1809,-.2716;.3194,-1.7613,-.7908;1.3127,.0499,-.1983;-2.5667,-1.166,-.5786;-1.6569,-.7911,-.748;1.0243,2.1864,1.907;1.5274,1.48,1.4532;-2.4244,-2.1151,-.4865;2.3124,-.6816,.7522;.5772,-2.7154,-.6593;1.5121,-2.6812,-.4254;-1.1968,1.9841,.1924;-2.0087,1.6622,.602;2.17,.1667,.3152; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization acidity/ CONF15 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:-.1254,-.1361,-.9691;.1874,2.208,1.3994;-.0126,.0576,-1.9071;-.8052,1.1809,-.2716;.3194,-1.7613,-.7908;1.3127,.0499,-.1983;-2.5667,-1.166,-.5786;-1.6569,-.7911,-.748;1.0243,2.1864,1.907;1.5274,1.48,1.4532;-2.4244,-2.1151,-.4865;2.3124,-.6816,.7522;.5772,-2.7154,-.6593;1.5121,-2.6812,-.4254;-1.1968,1.9841,.1924;-2.0087,1.6622,.602;2.17,.1667,.3152; Optimization acidity/ CONF15 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/CONF15/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 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9644 1.6381 1.6943 1.6422 1.6804 0.9791 1.8501 1.0069 0.9971 1.0061 0.9984 0.9641 0.9788 1.8528 0.9647 0.9643 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 3 3 3 3 4 4 4 5 5 6 8 2 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 7 9 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 11 10 14 4 16 16 10 12 12 107.5292 105.3283 109.3544 108.2332 146.6473 94.1572 83.0536 80.176 81.4607 141.3073 104.5607 102.411 104.3967 96.0964 113.1476 104.8807 95.753 104.7724 113.3433 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 9 1 1 1 1 9 9 1 1 1 1 9 2 4 5 6 8 10 2 4 5 6 8 10 15 15 13 17 7 17 15 15 13 17 7 17 6 9 11 2 16 4 6 9 11 2 16 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.311 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 177.6183 179.6201 178.0708 178.2249 167.2693 181.7611 180.9067 181.5165 178.0905 181.525 177.6673 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 3 4 6 8 3 3 5 5 6 6 8 8 3 3 4 4 5 5 8 8 10 10 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 17 11 11 11 11 14 14 14 14 2 16 2 16 2 16 2 16 10 12 10 12 10 12 10 12 4 16 6 12 101.966 -152.0284 -1.4567 -64.6744 92.9342 -96.9709 -14.498 -160.4693 -121.7121 122.8109 67.2236 -48.2535 -10.0757 -125.5528 131.2145 15.7374 120.0649 -124.4518 9.909 125.3922 -137.0785 -21.5953 -73.4363 42.0469 5.9986 113.42 -5.7359 -112.914 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. 0.00007 0.00032 0.00043 0.00114 0.00174 0.00232 0.00269 0.00371 0.00458 0.00607 0.00737 0.00770 0.00873 0.00971 0.01283 0.01465 0.01599 0.01758 0.01789 0.01830 0.01909 0.02022 0.02229 0.02504 0.02586 0.02672 0.02838 0.03085 0.03203 0.07145 0.07663 0.09211 0.12700 0.12834 0.37839 0.38072 0.41665 0.42293 0.45650 0.46660 0.52456 0.52667 0.52850 0.52920 0.52971 Angle between quadratic step and forces= 77.30 degrees. 1 2 3 0.00516244 0.00001837 0.00000000 0.00001608 0.00000239 0.00000239 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 1.82248 3.09548 3.20183 3.10332 3.17548 1.85015 3.49623 1.90279 1.88423 1.90116 1.88668 1.82196 1.84964 3.50131 1.82311 1.82227 1.82278 1.87674 1.83833 1.90859 1.88902 2.55948 1.64335 1.44956 1.39933 1.42176 2.46628 1.82493 1.78741 1.82207 1.67720 1.97480 1.83051 1.67120 1.82862 1.97821 2.92013 3.10002 3.13496 3.10792 3.11061 2.91940 3.17233 3.15742 3.16806 3.10827 3.16821 3.10088 1.77964 -2.65340 -0.02542 -1.12878 1.62201 -1.69246 -0.25304 -2.80072 -2.12428 2.14345 1.17327 -0.84218 -0.17585 -2.19131 2.29012 0.27467 2.09553 -2.17209 0.17294 2.18851 -2.39247 -0.37691 -1.28171 0.73386 0.10470 1.97955 -0.10011 -1.97072 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00217 0.00187 0.00138 -0.00062 0.00001 -0.00065 0.00030 -0.00028 -0.00016 0.00010 0.00000 0.00015 -0.00152 0.00002 -0.00001 -0.00003 0.00079 0.00185 -0.00055 -0.00005 -0.00247 0.00074 0.00099 -0.00201 -0.00104 0.00005 -0.00011 -0.00001 -0.00007 0.00079 0.00252 0.00026 -0.00104 -0.00015 -0.00367 -0.00013 -0.00049 0.00003 0.00092 0.00013 0.00123 0.00020 -0.00048 0.00010 -0.00013 0.00022 0.00092 0.00318 0.00435 0.00160 0.00683 0.00824 0.01029 0.00949 0.00780 0.00733 0.00433 0.00474 0.00174 0.00704 0.00405 0.00697 0.00397 -0.00655 -0.01069 -0.00770 -0.01183 -0.00528 -0.00942 -0.01049 -0.01462 -0.00577 -0.00468 0.00705 0.00839 -0.00001 -0.00217 0.00187 0.00138 -0.00062 0.00001 -0.00065 0.00030 -0.00028 -0.00016 0.00010 0.00000 0.00015 -0.00152 0.00002 -0.00001 -0.00003 0.00079 0.00185 -0.00055 -0.00005 -0.00247 0.00073 0.00099 -0.00201 -0.00104 0.00004 -0.00011 -0.00002 -0.00007 0.00079 0.00252 0.00027 -0.00105 -0.00015 -0.00366 -0.00013 -0.00050 0.00003 0.00091 0.00013 0.00123 0.00020 -0.00048 0.00010 -0.00014 0.00022 0.00092 0.00318 0.00436 0.00160 0.00682 0.00824 0.01029 0.00949 0.00779 0.00733 0.00433 0.00474 0.00174 0.00704 0.00405 0.00697 0.00397 -0.00655 -0.01069 -0.00770 -0.01184 -0.00528 -0.00942 -0.01048 -0.01462 -0.00577 -0.00468 0.00705 0.00839 1.82248 3.09331 3.20371 3.10470 3.17486 1.85016 3.49557 1.90309 1.88395 1.90101 1.88679 1.82197 1.84978 3.49979 1.82312 1.82226 1.82275 1.87753 1.84017 1.90805 1.88898 2.55701 1.64409 1.45055 1.39733 1.42072 2.46632 1.82482 1.78739 1.82200 1.67798 1.97732 1.83078 1.67016 1.82848 1.97455 2.91999 3.09953 3.13499 3.10884 3.11074 2.92063 3.17253 3.15693 3.16816 3.10813 3.16843 3.10180 1.78282 -2.64904 -0.02382 -1.12196 1.63025 -1.68217 -0.24355 -2.79292 -2.11695 2.14779 1.17801 -0.84044 -0.16881 -2.18726 2.29709 0.27864 2.08898 -2.18278 0.16525 2.17667 -2.39775 -0.38633 -1.29219 0.71923 0.09893 1.97488 -0.09306 -1.96233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.014552 0.005161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.122367e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.6999664422 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) -0.0136507825 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.347034 0.000000 0.964417 3.949362 0.000000 1.638059 2.198299 2.136579 0.000000 1.694338 4.535364 2.159816 3.192281 0.000000 1.642206 2.911411 2.162567 2.402103 2.148981 0.000000 2.678266 4.783371 3.128175 2.950351 2.954458 4.083191 0.000000 1.680393 4.123998 2.183562 2.200263 2.202037 3.135009 0.998391 0.000000 3.871435 0.979055 4.489392 3.017380 4.833150 3.013313 5.505595 4.806625 0.000000 3.348324 1.525938 3.960658 2.916438 4.123219 2.195166 5.281175 4.488133 0.978787 0.000000 3.071680 5.391401 3.543452 3.678528 2.783266 4.328587 0.964141 1.552531 6.010465 5.683706 0.000000 3.033672 3.644752 3.608884 3.773131 2.742017 1.561358 5.080448 4.244785 3.349359 2.404205 5.101687 0.000000 2.691199 5.350714 3.097575 4.152424 0.997091 2.898400 3.505850 2.949925 5.551021 4.792438 3.065926 3.023228 0.000000 3.074781 5.384130 3.467174 4.506566 1.549902 2.747784 4.353768 3.703908 5.419570 4.565664 3.977466 2.454755 0.964305 0.000000 2.644364 1.850124 3.085777 1.006912 4.158571 3.192425 3.520500 2.966148 2.813199 3.043862 4.332618 4.442296 5.094928 5.430008 0.000000 3.041272 2.399250 3.585352 1.563047 4.368104 3.777780 3.115096 2.822245 3.343183 3.641665 3.952970 4.918125 5.238457 5.684772 0.964573 0.000000 2.647559 3.045193 3.116750 3.197597 2.892170 1.006053 5.001016 4.085670 2.815284 1.852812 5.192070 0.964747 3.434098 3.015231 3.827978 4.447469 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:.6014,.0772,.8021;-2.4835,.6658,-.3554;.8124,.0899,1.743;-.5511,1.2113,.5395;1.7081,-1.0027,.1095;-.3998,-1.1854,.4857;2.1466,1.8626,-.4622;1.5886,1.1945,.0269;-2.9847,-.1247,-.6425;-2.3808,-.856,-.4008;2.8398,1.3394,-.8807;-.5663,-2.4329,-.4384;2.3473,-1.6347,-.322;1.8852,-2.4811,-.3211;-1.279,1.8805,.3495;-.9047,2.472,-.3141;-1.0251,-1.9378,.2509; 1.8590018 1.2193218 0.8068922 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= 5.85D-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 -458.400560242144 -458.400560242 1 4.568371241576e+02 -1.648249377919e+03 4.563189014812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.02D+01 1.85D+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= 1.34D+00 1.82D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.78D-02 2.04D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.15D-05 9.33D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.89D-08 4.53D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.30D-10 1.35D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.16D-13 5.26D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.36D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 296 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.431 -0.459 74.224 -0.403 0.321 66.045 64.735 -0.423 68.303 -1.115 0.519 60.523 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1213.600S Tue Jul 18 13:18:57 2023 -19.10770 -19.10687 -19.10391 -19.10272 -19.09893 -19.06144 -1.00157 -0.99277 -0.99134 -0.98704 -0.98090 -0.91492 -0.51745 -0.51678 -0.51329 -0.50848 -0.50094 -0.42407 -0.39967 -0.39783 -0.38481 -0.37858 -0.36523 -0.31029 -0.30984 -0.30854 -0.30560 -0.30275 -0.27227 -0.27083 0.01372 0.05235 0.05927 0.08382 0.09548 0.10741 0.11565 0.13077 0.13540 0.14396 0.15556 0.16893 0.17697 0.17870 0.17944 0.18662 0.19271 0.20585 0.22209 0.23257 0.23991 0.24692 0.25215 0.26137 0.26414 0.27002 0.28099 0.30386 0.31019 0.31562 0.31787 0.32855 0.37408 0.38047 0.46348 0.51875 0.52606 0.52913 0.55130 0.55771 0.58620 0.58793 0.61046 0.62770 0.63557 0.64506 0.94240 0.94896 0.95823 0.97348 0.97871 0.98378 0.99713 1.01663 1.02252 1.03046 1.03760 1.05674 1.07111 1.07402 1.09516 1.11806 1.19306 1.22215 1.23089 1.26147 1.26331 1.28576 1.29546 1.32393 1.32643 1.33274 1.38486 1.39005 1.41265 1.42656 1.46336 1.47403 1.49268 1.50973 1.52235 1.54316 1.56798 1.59008 1.61172 1.62243 1.67715 1.68827 1.69070 1.75767 1.78930 1.79673 1.86383 2.05027 2.06223 2.07005 2.08196 2.10012 2.28038 2.33805 2.43829 2.45320 2.47281 2.52568 2.54249 2.57733 2.59113 2.62642 2.68872 2.75313 2.75853 2.77316 2.80553 2.86727 2.93833 3.07016 3.07974 3.09121 3.10371 3.12783 3.13123 3.14363 3.14431 3.16159 3.17356 3.19744 3.21480 3.21851 3.31902 3.32858 3.33826 3.34632 3.38037 3.67770 3.70685 3.70845 3.72261 3.74258 3.90746 3.91149 3.91977 3.93870 3.94671 3.96803 4.95120 4.95713 4.95958 5.00890 5.02491 5.19738 5.23149 5.33965 5.34580 5.34946 5.39394 5.41710 5.61332 5.63006 5.67872 5.68479 5.71589 5.72800 49.87890 49.88631 49.90976 49.91398 49.92818 50.02236 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 -1.117891 0.383281 0.281823 0.434904 0.409656 0.417441 -0.762634 0.419110 -0.787652 0.383903 0.308500 0.306076 -0.754627 0.305464 -0.775557 0.311831 -0.763627 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.836068 -0.035025 -0.020469 -0.039507 -0.028822 -0.040110 -1.00000 1.36093518e+00 -1.10367945e+00 -9.01231218e-02 7.14314183e+01 -4.59426904e-01 7.42241530e+01 -4.02576284e-01 3.20588727e-01 6.60452523e+01 -17.8480 -9.5299 -0.0012 -0.0010 -0.0006 7.0221 19.1056 24.6463 56.4798 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 18.3550 22.3311 56.3757 64.8948 66.1353 86.4520 123.2648 132.4440 159.1261 186.0894 213.4638 232.2072 254.8200 276.6249 278.8224 293.3990 416.2227 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0.109948e+01 0.041187 0.094836 21 0.108782e+01 0.036557 0.084175 22 0.107465e+01 0.031267 0.071995 23 0.107241e+01 0.030362 0.069910 24 0.105394e+01 0.022817 0.052538 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.641743e+06 5.807361 13.371943 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4592 -2.8053 -0.2291 4.4596 -83.3492 -51.0432 -44.2710 -3.7283 -0.0950 0.6354 -23.7947 8.5113 15.2835 -3.7283 -0.0950 0.6354 53.7269 -36.9276 8.8267 -11.2202 8.5446 12.4259 10.0784 -0.4584 -18.1622 0.8167 -1332.7607 -602.3739 -108.7107 34.2211 -64.9251 -77.4030 18.3784 -0.8421 -0.2774 -344.4242 -201.3471 -131.6251 -16.8968 28.2491 4.2455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4005602 1.532E-9 1.465E-5 0.1305077 0.1458904 -458.2546699 -458.2537257 -458.3139056 1.5728917,-7.2365628,5.6636711,-8.4078414,-5.4638138,-10.2454176 C01 [X(H11O6)] 0.5036892 -1.6126717 -0.4732464 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0.007893 0.4451673 0.3907922 -0.0581982 -0.0022674 -0.0004593 0.2624569 0.0597799 -0.0229691 0.0224309 0.3972365 -0.7496216 0.2377376 0.0382836 0.2720718 -1.2706823 0.0636197 0.0200051 0.0869528 -0.9440693 0.2638068 -0.0211129 -0.0452015 -0.0858383 0.3502786 -0.0130038 -0.0366108 0.0060893 0.4391173 -1.0296279 0.3040515 -0.0501028 0.3031195 -1.1044524 -0.2570656 -0.0524097 -0.2617339 -1.0809072 0.3241776 -0.0380115 0.048893 -0.0999821 0.3228861 0.0245554 0.0317745 -0.0109329 0.397313 -1.3228656 0.0921465 -0.2022668 0.0990781 -0.7854055 -0.189016 -0.2000475 -0.1921202 -1.0903405 73.1472668|-1.7229357|71.7728989|1.0994838|1.5357284|66.7806578 -0.000034941 0.000032608 -0.000013675 -0.000006431 0.000002127 0.000004649 -0.000003681 0.000017676 0.000003241 -0.000003642 -0.000026891 -0.000012546 0.000015559 -0.000027501 0.000016502 0.000003060 0.000014770 0.000015607 -0.000009011 -0.000009599 0.000002153 0.000022014 -0.000000488 -0.000006025 -0.000013994 0.000015549 0.000014902 0.000002806 -0.000034368 -0.000022980 0.000007416 -0.000005227 -0.000002711 -0.000000474 0.000009638 0.000003562 0.000011129 0.000028814 -0.000010067 -0.000000608 0.000001905 -0.000008156 0.000001309 -0.000012547 0.000024127 -0.000002864 -0.000002479 0.000002021 0.000012353 -0.000003988 -0.000010604 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:-.1254,-.1361,-.9691;.1874,2.208,1.3994;-.0126,.0576,-1.9071;-.8052,1.1809,-.2716;.3194,-1.7613,-.7908;1.3127,.0499,-.1983;-2.5667,-1.166,-.5786;-1.6569,-.7911,-.748;1.0243,2.1864,1.907;1.5274,1.48,1.4532;-2.4244,-2.1151,-.4865;2.3124,-.6816,.7522;.5772,-2.7154,-.6593;1.5121,-2.6812,-.4254;-1.1968,1.9841,.1924;-2.0087,1.6622,.602;2.17,.1667,.3152; 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:-.1254,-.1361,-.9691;.1874,2.208,1.3994;-.0126,.0576,-1.9071;-.8052,1.1809,-.2716;.3194,-1.7613,-.7908;1.3127,.0499,-.1983;-2.5667,-1.166,-.5786;-1.6569,-.7911,-.748;1.0243,2.1864,1.907;1.5274,1.48,1.4532;-2.4244,-2.1151,-.4865;2.3124,-.6816,.7522;.5772,-2.7154,-.6593;1.5121,-2.6812,-.4254;-1.1968,1.9841,.1924;-2.0087,1.6622,.602;2.17,.1667,.3152; 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/ CONF15 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 30 276.6999664422 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) -0.0136507825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.347034 0.000000 0.964417 3.949362 0.000000 1.638059 2.198299 2.136579 0.000000 1.694338 4.535364 2.159816 3.192281 0.000000 1.642206 2.911411 2.162567 2.402103 2.148981 0.000000 2.678266 4.783371 3.128175 2.950351 2.954458 4.083191 0.000000 1.680393 4.123998 2.183562 2.200263 2.202037 3.135009 0.998391 0.000000 3.871435 0.979055 4.489392 3.017380 4.833150 3.013313 5.505595 4.806625 0.000000 3.348324 1.525938 3.960658 2.916438 4.123219 2.195166 5.281175 4.488133 0.978787 0.000000 3.071680 5.391401 3.543452 3.678528 2.783266 4.328587 0.964141 1.552531 6.010465 5.683706 0.000000 3.033672 3.644752 3.608884 3.773131 2.742017 1.561358 5.080448 4.244785 3.349359 2.404205 5.101687 0.000000 2.691199 5.350714 3.097575 4.152424 0.997091 2.898400 3.505850 2.949925 5.551021 4.792438 3.065926 3.023228 0.000000 3.074781 5.384130 3.467174 4.506566 1.549902 2.747784 4.353768 3.703908 5.419570 4.565664 3.977466 2.454755 0.964305 0.000000 2.644364 1.850124 3.085777 1.006912 4.158571 3.192425 3.520500 2.966148 2.813199 3.043862 4.332618 4.442296 5.094928 5.430008 0.000000 3.041272 2.399250 3.585352 1.563047 4.368104 3.777780 3.115096 2.822245 3.343183 3.641665 3.952970 4.918125 5.238457 5.684772 0.964573 0.000000 2.647559 3.045193 3.116750 3.197597 2.892170 1.006053 5.001016 4.085670 2.815284 1.852812 5.192070 0.964747 3.434098 3.015231 3.827978 4.447469 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:.6014,.0772,.8021;-2.4835,.6658,-.3554;.8124,.0899,1.743;-.5511,1.2113,.5395;1.7081,-1.0027,.1095;-.3998,-1.1854,.4857;2.1466,1.8626,-.4622;1.5886,1.1945,.0269;-2.9847,-.1247,-.6425;-2.3808,-.856,-.4008;2.8398,1.3394,-.8807;-.5663,-2.4329,-.4384;2.3473,-1.6347,-.322;1.8852,-2.4811,-.3211;-1.279,1.8805,.3495;-.9047,2.472,-.3141;-1.0251,-1.9378,.2509; 1.8590018 1.2193218 0.8068922 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= 5.85D-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 -458.400560242147 -458.400560242 1 4.568371153922e+02 -1.648249375069e+03 4.563189073963e+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. PT39.600S Tue Jul 18 13:19:02 2023 -19.10770 -19.10687 -19.10391 -19.10272 -19.09893 -19.06144 -1.00157 -0.99277 -0.99134 -0.98704 -0.98090 -0.91492 -0.51745 -0.51678 -0.51329 -0.50848 -0.50094 -0.42407 -0.39967 -0.39783 -0.38481 -0.37858 -0.36523 -0.31029 -0.30984 -0.30854 -0.30560 -0.30275 -0.27227 -0.27083 0.01372 0.05235 0.05927 0.08382 0.09548 0.10741 0.11565 0.13077 0.13540 0.14396 0.15556 0.16893 0.17697 0.17870 0.17944 0.18662 0.19271 0.20585 0.22209 0.23257 0.23991 0.24692 0.25215 0.26137 0.26414 0.27002 0.28099 0.30386 0.31019 0.31562 0.31787 0.32855 0.37408 0.38047 0.46348 0.51875 0.52606 0.52913 0.55130 0.55772 0.58620 0.58793 0.61046 0.62770 0.63557 0.64506 0.94240 0.94896 0.95823 0.97348 0.97871 0.98378 0.99713 1.01663 1.02252 1.03046 1.03760 1.05674 1.07111 1.07402 1.09516 1.11806 1.19306 1.22215 1.23089 1.26147 1.26331 1.28576 1.29546 1.32393 1.32643 1.33274 1.38486 1.39005 1.41265 1.42656 1.46336 1.47403 1.49268 1.50973 1.52235 1.54316 1.56798 1.59008 1.61172 1.62243 1.67715 1.68827 1.69070 1.75767 1.78930 1.79673 1.86383 2.05027 2.06223 2.07005 2.08196 2.10012 2.28038 2.33805 2.43829 2.45320 2.47281 2.52568 2.54249 2.57733 2.59113 2.62642 2.68872 2.75313 2.75853 2.77316 2.80553 2.86727 2.93833 3.07016 3.07974 3.09121 3.10371 3.12783 3.13123 3.14363 3.14431 3.16159 3.17356 3.19744 3.21480 3.21851 3.31902 3.32858 3.33826 3.34632 3.38037 3.67770 3.70685 3.70845 3.72261 3.74258 3.90746 3.91149 3.91977 3.93870 3.94671 3.96803 4.95120 4.95713 4.95958 5.00890 5.02491 5.19738 5.23149 5.33965 5.34580 5.34946 5.39394 5.41710 5.61332 5.63006 5.67872 5.68479 5.71589 5.72800 49.87890 49.88631 49.90976 49.91398 49.92818 50.02236 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 -1.117891 0.383280 0.281823 0.434904 0.409656 0.417441 -0.762634 0.419110 -0.787652 0.383903 0.308500 0.306076 -0.754627 0.305464 -0.775557 0.311831 -0.763626 -1.00000 3.4592 -2.8053 -0.2291 4.4596 -83.3492 -51.0432 -44.2710 -3.7283 -0.0950 0.6354 -23.7947 8.5113 15.2835 -3.7283 -0.0950 0.6354 53.7269 -36.9276 8.8267 -11.2202 8.5446 12.4259 10.0784 -0.4584 -18.1622 0.8167 -1332.7609 -602.3740 -108.7107 34.2211 -64.9250 -77.4030 18.3784 -0.8421 -0.2774 -344.4243 -201.3471 -131.6251 -16.8968 28.2491 4.2455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF15 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4005602 RMSD=2.315e-09 Dipole=0.5036895,-1.6126713,-0.4732461 Quadrupole=1.5728924,-7.2365636,5.6636712,-8.4078395,-5.463813,-10.245416 PG=C01 [X(H11O6)] 0 -0.1253526784 -0.1361043164 -0.9691410212 0 0.1873760559 2.2079611632 1.3994442772 0 -0.0125993037 0.0576292969 -1.9071466148 0 -0.8052209155 1.1808798623 -0.2715950331 0 0.3194140732 -1.761271207 -0.7908261398 0 1.3127112407 0.0499114833 -0.1982902114 0 -2.56665378 -1.1659668036 -0.5785771085 0 -1.6569343251 -0.7911283742 -0.7479593686 0 1.0243136109 2.1864064172 1.9070062397 0 1.5274157982 1.480024637 1.4532039769 0 -2.4244420665 -2.1151045366 -0.4864805657 0 2.3124312778 -0.681566623 0.7521515458 0 0.577163715 -2.7154449026 -0.6592644945 0 1.5120591662 -2.6812030744 -0.4254223969 0 -1.1968233335 1.9841139233 0.1924466779 0 -2.0086715667 1.6622475539 0.6019651985 0 2.1699572557 0.1666580032 0.315169801 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:-.1254,-.1361,-.9691;.1874,2.208,1.3994;-.0126,.0576,-1.9071;-.8052,1.1809,-.2716;.3194,-1.7613,-.7908;1.3127,.0499,-.1983;-2.5667,-1.166,-.5786;-1.6569,-.7911,-.748;1.0243,2.1864,1.907;1.5274,1.48,1.4532;-2.4244,-2.1151,-.4865;2.3124,-.6816,.7522;.5772,-2.7154,-.6593;1.5121,-2.6812,-.4254;-1.1968,1.9841,.1924;-2.0087,1.6622,.602;2.17,.1667,.3152; 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/ CONF15 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 30 276.6999664422 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) -0.0136507825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.347034 0.000000 0.964417 3.949362 0.000000 1.638059 2.198299 2.136579 0.000000 1.694338 4.535364 2.159816 3.192281 0.000000 1.642206 2.911411 2.162567 2.402103 2.148981 0.000000 2.678266 4.783371 3.128175 2.950351 2.954458 4.083191 0.000000 1.680393 4.123998 2.183562 2.200263 2.202037 3.135009 0.998391 0.000000 3.871435 0.979055 4.489392 3.017380 4.833150 3.013313 5.505595 4.806625 0.000000 3.348324 1.525938 3.960658 2.916438 4.123219 2.195166 5.281175 4.488133 0.978787 0.000000 3.071680 5.391401 3.543452 3.678528 2.783266 4.328587 0.964141 1.552531 6.010465 5.683706 0.000000 3.033672 3.644752 3.608884 3.773131 2.742017 1.561358 5.080448 4.244785 3.349359 2.404205 5.101687 0.000000 2.691199 5.350714 3.097575 4.152424 0.997091 2.898400 3.505850 2.949925 5.551021 4.792438 3.065926 3.023228 0.000000 3.074781 5.384130 3.467174 4.506566 1.549902 2.747784 4.353768 3.703908 5.419570 4.565664 3.977466 2.454755 0.964305 0.000000 2.644364 1.850124 3.085777 1.006912 4.158571 3.192425 3.520500 2.966148 2.813199 3.043862 4.332618 4.442296 5.094928 5.430008 0.000000 3.041272 2.399250 3.585352 1.563047 4.368104 3.777780 3.115096 2.822245 3.343183 3.641665 3.952970 4.918125 5.238457 5.684772 0.964573 0.000000 2.647559 3.045193 3.116750 3.197597 2.892170 1.006053 5.001016 4.085670 2.815284 1.852812 5.192070 0.964747 3.434098 3.015231 3.827978 4.447469 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:.6014,.0772,.8021;-2.4835,.6658,-.3554;.8124,.0899,1.743;-.5511,1.2113,.5395;1.7081,-1.0027,.1095;-.3998,-1.1854,.4857;2.1466,1.8626,-.4622;1.5886,1.1945,.0269;-2.9847,-.1247,-.6425;-2.3808,-.856,-.4008;2.8398,1.3394,-.8807;-.5663,-2.4329,-.4384;2.3473,-1.6347,-.322;1.8852,-2.4811,-.3211;-1.279,1.8805,.3495;-.9047,2.472,-.3141;-1.0251,-1.9378,.2509; 1.8590018 1.2193218 0.8068922 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= 5.85D-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 -458.400560242147 -458.400560242 1 4.568371153922e+02 -1.648249375069e+03 4.563189073963e+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. PT271.900S Tue Jul 18 13:19:41 2023 -19.10770 -19.10687 -19.10391 -19.10272 -19.09893 -19.06144 -1.00157 -0.99277 -0.99134 -0.98704 -0.98090 -0.91492 -0.51745 -0.51678 -0.51329 -0.50848 -0.50094 -0.42407 -0.39967 -0.39783 -0.38481 -0.37858 -0.36523 -0.31029 -0.30984 -0.30854 -0.30560 -0.30275 -0.27227 -0.27083 0.01372 0.05235 0.05927 0.08382 0.09548 0.10741 0.11565 0.13077 0.13540 0.14396 0.15556 0.16893 0.17697 0.17870 0.17944 0.18662 0.19271 0.20585 0.22209 0.23257 0.23991 0.24692 0.25215 0.26137 0.26414 0.27002 0.28099 0.30386 0.31019 0.31562 0.31787 0.32855 0.37408 0.38047 0.46348 0.51875 0.52606 0.52913 0.55130 0.55772 0.58620 0.58793 0.61046 0.62770 0.63557 0.64506 0.94240 0.94896 0.95823 0.97348 0.97871 0.98378 0.99713 1.01663 1.02252 1.03046 1.03760 1.05674 1.07111 1.07402 1.09516 1.11806 1.19306 1.22215 1.23089 1.26147 1.26331 1.28576 1.29546 1.32393 1.32643 1.33274 1.38486 1.39005 1.41265 1.42656 1.46336 1.47403 1.49268 1.50973 1.52235 1.54316 1.56798 1.59008 1.61172 1.62243 1.67715 1.68827 1.69070 1.75767 1.78930 1.79673 1.86383 2.05027 2.06223 2.07005 2.08196 2.10012 2.28038 2.33805 2.43829 2.45320 2.47281 2.52568 2.54249 2.57733 2.59113 2.62642 2.68872 2.75313 2.75853 2.77316 2.80553 2.86727 2.93833 3.07016 3.07974 3.09121 3.10371 3.12783 3.13123 3.14363 3.14431 3.16159 3.17356 3.19744 3.21480 3.21851 3.31902 3.32858 3.33826 3.34632 3.38037 3.67770 3.70685 3.70845 3.72261 3.74258 3.90746 3.91149 3.91977 3.93870 3.94671 3.96803 4.95120 4.95713 4.95958 5.00890 5.02491 5.19738 5.23149 5.33965 5.34580 5.34946 5.39394 5.41710 5.61332 5.63006 5.67872 5.68479 5.71589 5.72800 49.87890 49.88631 49.90976 49.91398 49.92818 50.02236 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 -1.117891 0.383280 0.281823 0.434904 0.409656 0.417441 -0.762634 0.419110 -0.787652 0.383903 0.308500 0.306076 -0.754627 0.305464 -0.775557 0.311831 -0.763626 -1.00000 3.4592 -2.8053 -0.2291 4.4596 -83.3492 -51.0432 -44.2710 -3.7283 -0.0950 0.6354 -23.7947 8.5113 15.2835 -3.7283 -0.0950 0.6354 53.7269 -36.9276 8.8267 -11.2202 8.5446 12.4259 10.0784 -0.4584 -18.1622 0.8167 -1332.7609 -602.3740 -108.7107 34.2211 -64.9250 -77.4030 18.3784 -0.8421 -0.2774 -344.4243 -201.3471 -131.6251 -16.8968 28.2491 4.2455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF15 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4005602 RMSD=2.315e-09 Dipole=0.5036895,-1.6126713,-0.4732461 Quadrupole=1.5728924,-7.2365636,5.6636712,-8.4078395,-5.463813,-10.245416 PG=C01 [X(H11O6)] 0 -0.1253526784 -0.1361043164 -0.9691410212 0 0.1873760559 2.2079611632 1.3994442772 0 -0.0125993037 0.0576292969 -1.9071466148 0 -0.8052209155 1.1808798623 -0.2715950331 0 0.3194140732 -1.761271207 -0.7908261398 0 1.3127112407 0.0499114833 -0.1982902114 0 -2.56665378 -1.1659668036 -0.5785771085 0 -1.6569343251 -0.7911283742 -0.7479593686 0 1.0243136109 2.1864064172 1.9070062397 0 1.5274157982 1.480024637 1.4532039769 0 -2.4244420665 -2.1151045366 -0.4864805657 0 2.3124312778 -0.681566623 0.7521515458 0 0.577163715 -2.7154449026 -0.6592644945 0 1.5120591662 -2.6812030744 -0.4254223969 0 -1.1968233335 1.9841139233 0.1924466779 0 -2.0086715667 1.6622475539 0.6019651985 0 2.1699572557 0.1666580032 0.315169801 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:-.1254,-.1361,-.9691;.1874,2.208,1.3994;-.0126,.0576,-1.9071;-.8052,1.1809,-.2716;.3194,-1.7613,-.7908;1.3127,.0499,-.1983;-2.5667,-1.166,-.5786;-1.6569,-.7911,-.748;1.0243,2.1864,1.907;1.5274,1.48,1.4532;-2.4244,-2.1151,-.4865;2.3124,-.6816,.7522;.5772,-2.7154,-.6593;1.5121,-2.6812,-.4254;-1.1968,1.9841,.1924;-2.0087,1.6622,.602;2.17,.1667,.3152; 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/ CONF15 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 30 276.6999664422 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) -0.0136507825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.347034 0.000000 0.964417 3.949362 0.000000 1.638059 2.198299 2.136579 0.000000 1.694338 4.535364 2.159816 3.192281 0.000000 1.642206 2.911411 2.162567 2.402103 2.148981 0.000000 2.678266 4.783371 3.128175 2.950351 2.954458 4.083191 0.000000 1.680393 4.123998 2.183562 2.200263 2.202037 3.135009 0.998391 0.000000 3.871435 0.979055 4.489392 3.017380 4.833150 3.013313 5.505595 4.806625 0.000000 3.348324 1.525938 3.960658 2.916438 4.123219 2.195166 5.281175 4.488133 0.978787 0.000000 3.071680 5.391401 3.543452 3.678528 2.783266 4.328587 0.964141 1.552531 6.010465 5.683706 0.000000 3.033672 3.644752 3.608884 3.773131 2.742017 1.561358 5.080448 4.244785 3.349359 2.404205 5.101687 0.000000 2.691199 5.350714 3.097575 4.152424 0.997091 2.898400 3.505850 2.949925 5.551021 4.792438 3.065926 3.023228 0.000000 3.074781 5.384130 3.467174 4.506566 1.549902 2.747784 4.353768 3.703908 5.419570 4.565664 3.977466 2.454755 0.964305 0.000000 2.644364 1.850124 3.085777 1.006912 4.158571 3.192425 3.520500 2.966148 2.813199 3.043862 4.332618 4.442296 5.094928 5.430008 0.000000 3.041272 2.399250 3.585352 1.563047 4.368104 3.777780 3.115096 2.822245 3.343183 3.641665 3.952970 4.918125 5.238457 5.684772 0.964573 0.000000 2.647559 3.045193 3.116750 3.197597 2.892170 1.006053 5.001016 4.085670 2.815284 1.852812 5.192070 0.964747 3.434098 3.015231 3.827978 4.447469 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:.6014,.0772,.8021;-2.4835,.6658,-.3554;.8124,.0899,1.743;-.5511,1.2113,.5395;1.7081,-1.0027,.1095;-.3998,-1.1854,.4857;2.1466,1.8626,-.4622;1.5886,1.1945,.0269;-2.9847,-.1247,-.6425;-2.3808,-.856,-.4008;2.8398,1.3394,-.8807;-.5663,-2.4329,-.4384;2.3473,-1.6347,-.322;1.8852,-2.4811,-.3211;-1.279,1.8805,.3495;-.9047,2.472,-.3141;-1.0251,-1.9378,.2509; 1.8590018 1.2193218 0.8068922 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 3.75D-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 -458.404524539357 -458.416321267408 -0.011796728051 -458.416381542678 -0.000060275270 -458.416395724666 -0.000014181988 -458.416404136112 -0.000008411446 -458.416404156511 -0.000000020399 -458.416404217833 -0.000000061323 -458.416404217883 -0.000000000050 -458.416404218025 -0.000000000142 -458.416404218 9 4.567860140196e+02 -1.648407265056e+03 4.565120547809e+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. PT422.900S Tue Jul 18 13:20:35 2023 -19.10750 -19.10670 -19.10385 -19.10270 -19.09904 -19.06133 -1.00048 -0.99165 -0.99017 -0.98585 -0.97978 -0.91405 -0.51623 -0.51559 -0.51202 -0.50732 -0.49976 -0.42380 -0.39985 -0.39813 -0.38518 -0.37879 -0.36528 -0.31059 -0.31016 -0.30900 -0.30606 -0.30315 -0.27201 -0.27045 0.01244 0.05103 0.05756 0.08194 0.09416 0.10594 0.11500 0.12997 0.13452 0.14280 0.15440 0.16758 0.17613 0.17728 0.17816 0.18411 0.19057 0.20348 0.21997 0.23115 0.23795 0.24200 0.24690 0.25853 0.26144 0.26350 0.27457 0.29411 0.30256 0.31118 0.31473 0.31836 0.36158 0.36616 0.43883 0.46741 0.50143 0.50865 0.51362 0.52074 0.53444 0.53701 0.54684 0.57296 0.58420 0.62176 0.62979 0.66295 0.66842 0.67277 0.69607 0.71301 0.71608 0.74121 0.74824 0.75992 0.76450 0.77857 0.78554 0.80762 0.82082 0.83074 0.85015 0.85529 0.86273 0.87658 0.89286 0.90296 0.91764 0.93078 0.94103 0.94843 0.96016 0.97687 0.99220 1.00106 1.01103 1.02941 1.03286 1.03441 1.04744 1.06579 1.07357 1.07570 1.10340 1.10793 1.11993 1.12835 1.13756 1.14439 1.16017 1.17873 1.18508 1.20296 1.21586 1.23351 1.26480 1.28301 1.29007 1.29852 1.31404 1.32287 1.36196 1.38930 1.41401 1.44251 1.46486 1.47911 1.49069 1.53008 1.55388 1.56776 1.58037 1.58969 1.59295 1.60245 1.61505 1.65275 1.66813 1.68868 1.69290 1.79788 1.84645 1.89429 1.96600 1.97772 2.04003 2.14422 2.19227 2.23119 2.34433 2.39918 2.58481 2.69685 2.71610 2.72077 2.72575 2.74592 2.75734 2.77959 2.79828 2.84087 2.85372 3.02607 3.05362 3.11792 3.12490 3.14039 3.16528 3.18232 3.21932 3.22921 3.24376 3.25128 3.27353 3.29023 3.31173 3.33268 3.37491 3.39308 3.39843 3.41021 3.43616 3.45971 3.46643 3.46967 3.49223 3.50982 3.53078 3.57840 3.59048 3.61416 3.64425 3.77486 3.77937 3.87086 3.89165 3.94792 3.98968 3.99182 3.99707 4.02818 4.06400 4.10438 4.12309 4.14183 4.17305 4.20869 4.22531 4.24174 4.25333 4.27818 4.30311 4.35149 4.37448 4.43746 4.64438 4.66520 4.66945 4.70587 4.76265 4.78075 4.84128 4.87389 4.91024 4.97359 5.00971 5.01019 5.01094 5.01659 5.01999 5.03531 5.03566 5.04151 5.07341 5.11335 5.14592 5.16060 5.17696 5.19269 5.23840 5.25442 5.25944 5.27451 5.30582 5.31674 5.32757 5.33267 5.35620 5.36353 5.38507 5.39482 5.43116 5.45306 5.45984 5.46034 5.47254 5.48116 5.53582 5.58072 5.58771 5.59245 5.59678 5.59794 5.60515 5.60613 5.64304 5.67384 5.71983 5.72740 5.73407 5.80284 5.84398 5.90500 6.04479 6.08107 6.86252 6.91001 6.95659 6.98194 6.98461 7.00788 7.01284 7.02710 7.06938 7.07157 7.14934 14.33222 14.33728 14.34266 14.35521 14.35732 14.36124 14.37162 14.37234 14.39775 14.40230 14.40733 14.41383 14.42328 14.46772 14.47149 14.49109 14.54368 14.57035 14.63242 14.64330 14.64595 14.65158 14.67580 14.67843 15.02962 15.05742 15.05830 15.07484 15.08153 15.10415 50.01389 50.02414 50.03239 50.03571 50.05750 50.19890 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 -1.220384 0.428446 0.244775 0.560293 0.522846 0.559502 -0.835818 0.528222 -0.862797 0.428428 0.300876 0.290588 -0.826130 0.297669 -0.855497 0.292724 -0.853743 -1.00000 3.2339 -2.6267 -0.2279 4.1725 -81.4927 -50.3157 -44.0341 -3.5170 -0.2075 0.6449 -22.8785 8.2985 14.5801 -3.5170 -0.2075 0.6449 50.8612 -34.7898 8.7693 -11.2376 8.0601 11.1180 9.5592 -0.3706 -17.8882 0.8801 -1303.3042 -594.7233 -107.8241 31.8743 -62.4138 -72.7768 17.4972 -0.5158 -0.1612 -338.6612 -198.6750 -130.5438 -15.7787 26.2838 4.1764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF15water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4164042 RMSD=4.673e-09 Dipole=0.4712081,-1.5104265,-0.4375056 Quadrupole=1.6151307,-6.927384,5.3122533,-8.072278,-5.2125179,-9.8893124 PG=C01 [X(H11O6)] 0 -0.1253526784 -0.1361043164 -0.9691410212 0 0.1873760559 2.2079611632 1.3994442772 0 -0.0125993037 0.0576292969 -1.9071466148 0 -0.8052209155 1.1808798623 -0.2715950331 0 0.3194140732 -1.761271207 -0.7908261398 0 1.3127112407 0.0499114833 -0.1982902114 0 -2.56665378 -1.1659668036 -0.5785771085 0 -1.6569343251 -0.7911283742 -0.7479593686 0 1.0243136109 2.1864064172 1.9070062397 0 1.5274157982 1.480024637 1.4532039769 0 -2.4244420665 -2.1151045366 -0.4864805657 0 2.3124312778 -0.681566623 0.7521515458 0 0.577163715 -2.7154449026 -0.6592644945 0 1.5120591662 -2.6812030744 -0.4254223969 0 -1.1968233335 1.9841139233 0.1924466779 0 -2.0086715667 1.6622475539 0.6019651985 0 2.1699572557 0.1666580032 0.315169801