Gaussian 16 GINC-CIBELES2-206 LAMSABHI Optimization 6Agua-solo CONF49 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0132,-1.7614,1.8265;.3829,-1.9515,.9439;-.3587,-2.608,2.1255;1.5646,.9019,-1.0713;1.4516,-1.2788,-.7498;-.2824,2.0665,-.9127;-1.4757,2.1231,.3154;-1.7199,1.1904,.5212;-2.1583,-.44,.8275;-1.3965,-.9049,1.2444;-2.256,2.4894,-.1115;-2.2093,-.8202,-.0543;.9805,-2.1407,-.6561;1.6819,-2.7969,-.6067;2.2273,.2446,-.7511;2.3052,.4226,.1912;.4098,2.0372,-1.6148;.8619,2.8834,-1.543; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212927/Gau-29585.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212927/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF49 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R18 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 13 15 17 2 3 10 13 15 17 13 15 7 17 8 11 9 10 12 14 16 18 0.9859 0.962 1.728 1.7184 0.9868 1.7082 0.9867 1.7096 1.7133 0.9864 0.9859 0.9619 1.7159 0.985 0.9616 0.9617 0.9621 0.962 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 6 6 8 8 8 10 2 2 5 4 4 5 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 10 10 8 11 11 10 12 12 5 14 14 5 16 16 6 18 18 104.6441 96.6447 104.6862 106.9073 105.0375 104.5993 109.047 103.0323 104.0355 99.1083 106.3186 104.6317 106.8058 104.4157 101.584 105.5245 104.0706 104.5135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 13 7 7 1 1 15 13 7 7 1 2 4 5 6 8 10 2 4 5 6 8 10 13 17 15 17 9 9 13 17 15 17 9 9 6 9 7 1 4 4 6 9 7 1 4 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.3285 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 179.5899 176.9617 179.9723 179.6241 176.7073 182.0782 179.8079 174.9137 180.4924 181.8138 175.7222 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 3 3 3 3 10 10 6 6 11 11 8 8 11 11 2 2 14 14 5 5 16 16 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 8 12 8 12 5 14 5 14 10 12 10 12 4 18 4 18 4 16 4 16 6 18 6 18 -83.5311 24.4555 169.922 -82.0914 -168.8418 -60.3983 84.7503 -166.8062 67.6534 -42.2731 178.1951 68.2687 -48.9528 -158.2514 -159.7918 90.9096 -88.0292 20.3446 163.307 -88.3192 66.4822 176.187 -40.5014 69.2035 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 210 A 204 A 312 210 281.8142110190 18 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= 204 RedAO= T EigKep= 4.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 32 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00060 0.00165 0.00232 0.00365 0.00802 0.00897 0.01294 0.01379 0.01500 0.01672 0.01705 0.01891 0.02002 0.02068 0.02340 0.02632 0.03876 0.04094 0.04168 0.04302 0.06027 0.06459 0.06843 0.07050 0.07208 0.07663 0.08540 0.09517 0.09736 0.11152 0.11484 0.11745 0.12931 0.13681 0.15570 0.48307 0.48913 0.49580 0.49767 0.50145 0.51450 0.54878 0.55068 0.55085 0.55125 0.55156 0.60607 -7.47024670e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86373 1.82380 3.31321 3.31571 1.86397 3.31390 1.86393 3.31565 3.31591 1.86375 1.86405 1.82367 3.31480 1.86403 1.82364 1.82366 1.82365 1.82381 1.83638 1.88931 1.90856 1.88390 1.93031 1.83712 1.90188 1.90796 1.83558 1.88509 1.93059 1.83723 1.90150 1.83558 1.90852 1.88778 1.90941 1.83633 3.07637 3.13565 3.10660 3.07645 3.11081 3.13576 3.14876 3.20629 3.16917 3.14909 3.10998 3.20250 -1.17883 0.87325 3.09985 -1.13126 -3.04219 -1.03892 1.20287 -3.07705 1.14201 -0.85105 -3.06972 1.22041 -1.20655 3.03818 3.07437 1.03591 -1.14174 0.85133 3.06887 -1.22124 1.18242 -3.09669 -0.86993 1.13415 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00038 0.00010 -0.00001 0.00010 0.00004 -0.00033 0.00006 -0.00001 0.00001 0.00000 -0.00017 -0.00004 0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00019 0.00019 0.00043 -0.00016 -0.00002 -0.00004 0.00026 -0.00004 -0.00006 -0.00019 -0.00006 -0.00015 0.00000 0.00001 0.00016 0.00009 -0.00001 0.00009 0.00014 0.00023 0.00016 -0.00006 -0.00013 0.00009 -0.00012 -0.00004 0.00013 0.00005 -0.00000 0.00035 0.00058 0.00018 0.00040 0.00031 0.00013 0.00003 -0.00015 -0.00047 -0.00052 -0.00046 -0.00051 0.00052 0.00039 0.00035 0.00022 0.00010 0.00007 0.00040 0.00037 -0.00065 -0.00055 -0.00061 -0.00051 -0.00000 -0.00001 0.00021 -0.00003 0.00000 -0.00009 0.00004 -0.00037 -0.00004 -0.00002 -0.00001 -0.00000 -0.00008 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00009 0.00016 0.00038 -0.00027 0.00004 -0.00003 0.00011 -0.00003 0.00007 -0.00031 -0.00002 -0.00009 0.00000 -0.00003 0.00006 0.00005 0.00005 -0.00007 -0.00001 0.00007 -0.00010 -0.00028 -0.00030 -0.00010 -0.00013 0.00002 -0.00009 -0.00011 -0.00001 -0.00036 -0.00037 -0.00043 -0.00044 0.00063 0.00046 0.00043 0.00026 0.00027 0.00032 0.00020 0.00024 -0.00006 -0.00019 -0.00017 -0.00030 -0.00011 -0.00016 0.00022 0.00017 -0.00026 -0.00017 -0.00016 -0.00007 -0.00001 -0.00001 0.00060 0.00007 -0.00000 0.00001 0.00008 -0.00070 0.00003 -0.00003 -0.00001 -0.00000 -0.00025 -0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00010 0.00036 0.00081 -0.00043 0.00002 -0.00007 0.00037 -0.00007 0.00001 -0.00050 -0.00008 -0.00024 0.00001 -0.00002 0.00021 0.00014 0.00004 0.00003 0.00013 0.00030 0.00005 -0.00035 -0.00044 -0.00001 -0.00025 -0.00002 0.00003 -0.00006 -0.00001 -0.00001 0.00021 -0.00026 -0.00003 0.00094 0.00059 0.00046 0.00011 -0.00019 -0.00020 -0.00026 -0.00026 0.00046 0.00020 0.00018 -0.00008 -0.00001 -0.00009 0.00061 0.00053 -0.00091 -0.00072 -0.00077 -0.00058 1.86373 1.82379 3.31380 3.31578 1.86396 3.31391 1.86401 3.31494 3.31594 1.86372 1.86404 1.82366 3.31455 1.86396 1.82365 1.82366 1.82364 1.82380 1.83637 1.88941 1.90892 1.88471 1.92988 1.83714 1.90181 1.90833 1.83551 1.88510 1.93010 1.83715 1.90126 1.83558 1.90849 1.88799 1.90955 1.83637 3.07640 3.13578 3.10690 3.07650 3.11047 3.13533 3.14875 3.20604 3.16915 3.14912 3.10992 3.20249 -1.17884 0.87346 3.09959 -1.13129 -3.04125 -1.03833 1.20333 -3.07693 1.14181 -0.85125 -3.06997 1.22015 -1.20609 3.03838 3.07455 1.03583 -1.14175 0.85124 3.06948 -1.22071 1.18151 -3.09740 -0.87070 1.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001439 0.000613 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.735183e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 13 15 17 2 3 10 13 15 17 13 15 7 17 8 11 9 10 12 14 16 18 0.9862 0.9651 1.7533 1.7546 0.9864 1.7536 0.9863 1.7546 1.7547 0.9863 0.9864 0.965 1.7541 0.9864 0.965 0.965 0.965 0.9651 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 6 6 8 8 8 10 2 2 5 4 4 5 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 10 10 8 11 11 10 12 12 5 14 14 5 16 16 6 18 18 105.2167 108.2492 109.3527 107.9398 110.5984 105.2594 108.9698 109.3181 105.171 108.0078 110.6148 105.2656 108.9478 105.1709 109.3499 108.1618 109.4014 105.2141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 15 13 7 7 1 1 15 13 7 7 2 4 5 6 8 10 2 4 5 6 8 13 17 15 17 9 9 13 17 15 17 9 6 9 7 1 4 4 6 9 7 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.263 -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 = 0.0 179.6593 177.9952 176.2673 178.2365 179.6659 180.4105 183.7072 181.5803 180.4294 178.1886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 3 3 10 10 6 6 11 11 8 8 11 11 2 2 14 14 5 5 16 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 8 12 8 12 5 14 5 14 10 12 10 12 4 18 4 18 4 16 4 16 6 18 6 -67.542 50.0334 177.6081 -64.8165 -174.3047 -59.5258 68.9193 -176.3019 65.4321 -48.7618 -175.8819 69.9242 -69.1302 174.0749 176.1483 59.3534 -65.4171 48.7775 175.8333 -69.9721 67.7475 -177.4272 -49.8434 -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) -0.0126947488 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 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0132,-1.7614,1.8265;.3829,-1.9515,.9439;-.3587,-2.6081,2.1255;1.5646,.9019,-1.0713;1.4516,-1.2788,-.7498;-.2824,2.0665,-.9127;-1.4757,2.1231,.3154;-1.7199,1.1904,.5212;-2.1583,-.44,.8275;-1.3965,-.9049,1.2444;-2.256,2.4894,-.1115;-2.2093,-.8202,-.0543;.9805,-2.1407,-.6561;1.6819,-2.7969,-.6067;2.2273,.2446,-.7511;2.3052,.4226,.1912;.4098,2.0372,-1.6148;.8619,2.8833,-1.543; 0.000000 0.985912 0.000000 0.962031 1.541785 0.000000 4.240297 3.687767 5.122337 0.000000 3.002621 2.112615 3.648423 2.207228 0.000000 4.714694 4.475943 5.575632 2.189253 3.771532 0.000000 4.417199 4.522405 5.187303 3.557750 4.612677 1.713277 0.000000 3.650936 3.804188 4.342199 3.661519 4.215478 2.211273 0.985879 0.000000 2.710213 2.959058 3.102227 4.389350 4.027757 3.581884 2.701465 1.715895 0.000000 1.727980 2.086193 2.180441 4.170753 3.496902 3.837081 3.168273 2.240003 0.984983 0.000000 5.182193 5.272538 5.881169 4.247123 5.324768 2.171559 0.961881 1.541177 3.077827 3.754773 0.000000 3.040671 2.999296 3.372327 4.271108 3.754473 3.575300 3.055826 2.147837 0.961629 1.534390 3.310491 0.000000 2.700812 1.718365 3.122299 3.125911 0.986693 4.400163 5.015668 4.446790 3.865945 3.284712 5.675355 3.504375 0.000000 3.141041 2.192349 3.415340 3.729684 1.542043 5.253976 5.918347 5.361162 4.728534 4.059931 6.610369 4.399293 0.961729 0.000000 3.960820 3.331333 4.806204 0.986795 1.709557 3.105483 4.286993 4.253593 4.711082 4.293640 5.054492 4.615486 2.693199 3.093334 0.000000 3.580362 3.146106 4.474606 1.540205 2.123417 3.258345 4.147563 4.110868 4.590395 4.071101 5.016724 4.688850 3.007185 3.374881 0.962149 0.000000 5.143077 4.738992 6.013248 1.708176 3.581890 0.986407 2.699664 3.132895 4.324014 4.482624 3.093671 4.178528 4.324388 5.099312 2.694952 3.075931 0.000000 5.804581 5.458041 6.715886 2.154604 4.277932 1.540798 3.081556 3.713817 5.077986 5.217346 3.453331 5.036373 5.103146 5.814959 3.074794 3.338567 0.961999 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.2288,.9024,-.8304;2.1912,.121,-.2304;3.0519,1.3449,-.6021;-.9043,-1.8831,-.1941;1.2081,-1.6401,.3982;-2.2614,-.1911,.1026;-2.1286,1.4532,-.3598;-1.2376,1.7611,-.0713;.3007,2.2832,.4815;1.0013,1.8235,-.0362;-2.744,1.9234,.2106;.3615,1.8898,1.3568;1.9572,-1.1897,.8559;2.7068,-1.7796,.7331;-.0732,-2.3056,-.5174;.0784,-1.907,-1.3799;-2.3385,-1.1399,.3613;-3.023,-1.4921,-.2157; 1.5332212 1.2936760 0.7890529 -19.12199 -19.12182 -19.12179 -19.12168 -19.12157 -19.12136 -1.02720 -1.01940 -1.01910 -1.00344 -1.00316 -0.99515 -0.53574 -0.53139 -0.53106 -0.52946 -0.52921 -0.52619 -0.42878 -0.42329 -0.41389 -0.39738 -0.39098 -0.37847 -0.32610 -0.32454 -0.32272 -0.32118 -0.31949 -0.31801 0.00728 0.04439 0.05035 0.07459 0.08334 0.08567 0.12049 0.12108 0.12334 0.13070 0.14544 0.15982 0.16235 0.16805 0.17010 0.18128 0.18700 0.20001 0.20212 0.21777 0.23104 0.23846 0.24227 0.24736 0.25573 0.26752 0.26832 0.28688 0.29290 0.31625 0.33533 0.35235 0.36292 0.38161 0.40613 0.42459 0.49687 0.51093 0.51224 0.51679 0.52707 0.53425 0.58172 0.60745 0.61662 0.62331 0.62889 0.67279 0.92859 0.94173 0.94991 0.96348 0.97077 0.97478 0.99407 1.00232 1.00904 1.01252 1.02929 1.06121 1.07729 1.08202 1.09611 1.10727 1.13191 1.14454 1.19547 1.22113 1.23474 1.26797 1.28813 1.30447 1.31654 1.33697 1.34686 1.35262 1.36807 1.38579 1.39929 1.41340 1.43533 1.44513 1.46497 1.48498 1.58450 1.58978 1.60360 1.62732 1.63423 1.64637 1.69280 1.71587 1.73134 1.76821 1.80261 1.81593 2.01096 2.01980 2.02867 2.04299 2.05628 2.06625 2.29508 2.30977 2.32252 2.37178 2.39131 2.40842 2.58268 2.59155 2.61775 2.65085 2.65922 2.67985 2.72865 2.75251 2.76479 2.78246 2.79802 2.81880 3.06047 3.08152 3.08605 3.08901 3.09256 3.10900 3.12162 3.14084 3.14559 3.16053 3.16324 3.17674 3.29186 3.30263 3.31934 3.33696 3.34582 3.35605 3.66237 3.67861 3.70167 3.72069 3.73704 3.74583 3.90452 3.90820 3.91669 3.92118 3.92627 3.93420 4.98731 4.99497 5.00563 5.00817 5.01551 5.02572 5.39424 5.40246 5.40474 5.41170 5.41603 5.43406 5.66387 5.66955 5.67711 5.67900 5.68796 5.69211 49.86430 49.88283 49.88777 49.92143 49.92762 49.95673 1-A. 1.1297 -0.0608 0.2005 1.1489 -21.5547 -48.4725 -43.5513 -2.3322 1.4423 8.8163 16.3048 -10.6130 -5.6918 -2.3322 1.4423 8.8163 16.4392 -0.3113 0.1001 4.1123 -0.5851 0.6635 -3.1687 0.3003 3.2957 -13.1821 -535.6179 -841.5907 -131.0319 1.9664 19.1351 -33.5589 -7.0753 3.4686 31.9783 -156.9663 -193.0846 -133.5215 30.4166 -5.1612 -0.0119 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.3163,-1.9556,1.6822;.3003,-2.0716,.9212;-.6373,-2.8427,1.8857;1.6581,.9211,-1.1625;1.7593,-1.2859,-.62;-.3011,2.0319,-.9303;-1.3594,2.1385,.4652;-1.7578,1.2483,.6131;-2.399,-.3591,.8992;-1.6587,-.959,1.1541;-2.105,2.7232,.282;-2.7415,-.7182,.0715;1.3613,-2.1762,-.4723;2.107,-2.7605,-.2885;2.3991,.3226,-.9063;2.7401,.683,-.0786;.3138,1.9148,-1.6925;.6328,2.8019,-1.8992; 0.000000 0.986246 0.000000 0.965114 1.550415 0.000000 4.501756 3.891281 5.359724 0.000000 3.171230 2.263083 3.800769 2.274935 0.000000 4.767148 4.541928 5.639620 2.264098 3.917803 0.000000 4.396668 4.548386 5.229910 3.638254 4.757148 1.754704 0.000000 3.672306 3.918251 4.428514 3.863693 4.506946 2.262359 0.986413 0.000000 2.738529 3.196788 3.200834 4.727550 4.523084 3.669560 2.739949 1.754115 0.000000 1.753273 2.264867 2.264262 4.461205 3.864795 3.890197 3.187280 2.274824 0.986403 0.000000 5.201037 5.402244 5.975399 4.415317 5.640830 2.280744 0.965043 1.550934 3.157212 3.810291 0.000000 3.163362 3.435988 3.497526 4.854473 4.588769 3.810811 3.197792 2.264549 0.965029 1.550001 3.506076 0.000000 2.739486 1.754599 3.162064 3.187147 0.986348 4.547730 5.186342 4.757558 4.395777 3.639636 6.048841 4.387945 0.000000 3.225502 2.280845 3.502126 3.810493 1.550942 5.401714 6.048532 5.640964 5.242300 4.416654 6.938132 5.273358 0.965039 0.000000 4.389014 3.671101 5.199393 0.986369 1.754565 3.195804 4.393719 4.521616 5.171668 4.727881 5.240380 5.335177 2.740319 3.157934 0.000000 4.405035 3.813206 5.262704 1.549976 2.265355 3.434251 4.384142 4.585799 5.334159 4.854411 5.269531 5.659840 3.198641 3.507514 0.965033 0.000000 5.173489 4.766868 6.028406 1.753640 3.672002 0.986252 2.739601 3.170404 4.387122 4.500258 3.225354 4.402130 4.395711 5.200496 2.738857 3.163680 0.000000 6.029974 5.640611 6.913767 2.265200 4.428868 1.550397 3.162220 3.800049 5.197605 5.358911 3.501393 5.259307 5.229548 5.975611 3.201918 3.499284 0.965119 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1406,1.341,-.5594;2.2221,.4418,-.1626;2.9278,1.8181,-.2693;-.7154,-2.1098,-.1113;1.4977,-1.674,.1844;-2.2211,-.4416,.164;-2.2522,1.1575,-.5576;-1.4976,1.6731,-.1865;-.1087,2.5468,.4336;.7149,2.11,.1115;-3.0449,1.6369,-.2868;-.0807,2.4613,1.3944;2.2526,-1.1589,.5555;3.045,-1.638,.284;.1075,-2.5467,-.4353;.0779,-2.4603,-1.396;-2.1394,-1.3399,.5629;-2.9279,-1.817,.2763; 1.3385316 1.2925497 0.7139362 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 6.92D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. 1 4.44453159e-01 -2.39368017e-02 7.88678011e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000328993 0.002223530 0.002032400 0.000899688 -0.000421072 -0.001723741 -0.000957519 -0.002930008 0.002073648 -0.001157626 0.001139758 -0.000805646 0.000742462 0.001684678 -0.000495887 -0.001505785 0.000055052 0.001175740 0.002220524 0.001347856 0.001096537 -0.000606016 -0.001855814 0.000765961 -0.001891624 0.001824009 0.002043776 0.001372188 -0.000736532 0.001026835 -0.002900996 0.002068193 -0.001076287 -0.001227497 -0.001701746 -0.003679107 -0.002427814 -0.000545122 -0.000697005 0.002369288 -0.003167844 -0.000485568 0.001525981 -0.001380199 -0.001873159 0.001352244 0.000690865 0.003434512 0.000225880 -0.001618355 -0.001997140 0.001637628 0.003322752 -0.000815869 0.003679107 0.001730295 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.874439525773 -458.874439881983 -0.000000356209 -458.874439881375 0.000000000608 -458.874439887131 -0.000000005756 -458.874439887180 -0.000000000049 -458.874439887182 -0.000000000002 -458.874439887 6 4.572879465708e+02 -1.633344380544e+03 4.434241972914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT7003.200S Fri Sep 30 02:52:55 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.768639 0.447034 0.322488 0.454704 0.443830 0.450467 -0.779791 0.455839 -0.737546 0.430414 0.321512 0.309416 -0.777009 0.324530 -0.755002 0.312821 -0.775452 0.320385 -0.00000 -19.12257 -19.12257 -19.12242 -19.12241 -19.12241 -19.12240 -1.02298 -1.01637 -1.01623 -1.00266 -1.00252 -0.99546 -0.53423 -0.53240 -0.53085 -0.53054 -0.52876 -0.52740 -0.42820 -0.41999 -0.41336 -0.39244 -0.38773 -0.37469 -0.32644 -0.32596 -0.32311 -0.32263 -0.31878 -0.31799 0.00769 0.04305 0.04537 0.08027 0.08226 0.08362 0.11334 0.12113 0.12226 0.12892 0.14160 0.16068 0.16596 0.16664 0.16787 0.17444 0.17570 0.18573 0.19005 0.22547 0.22872 0.23514 0.23515 0.23802 0.25175 0.26324 0.27725 0.28003 0.29214 0.30204 0.31090 0.33238 0.34726 0.37476 0.37598 0.39712 0.49023 0.50040 0.51074 0.51897 0.52129 0.52284 0.59930 0.60457 0.60780 0.61745 0.62269 0.63489 0.93792 0.94230 0.94776 0.96412 0.97977 0.99742 0.99762 1.00134 1.00340 1.01607 1.02435 1.05101 1.07337 1.08291 1.09131 1.09836 1.10933 1.14201 1.20398 1.22846 1.24547 1.25982 1.29229 1.30294 1.31440 1.31558 1.32225 1.32813 1.34497 1.36738 1.37063 1.37956 1.41151 1.43525 1.43601 1.45143 1.58068 1.58245 1.60987 1.60998 1.62891 1.63956 1.66886 1.68096 1.72779 1.75585 1.81097 1.81581 2.01386 2.02186 2.02508 2.04171 2.04768 2.05053 2.26624 2.28251 2.29176 2.33610 2.35505 2.35529 2.54580 2.54837 2.58048 2.58063 2.60080 2.60982 2.70810 2.72401 2.73631 2.74057 2.75535 2.76142 3.07724 3.07949 3.09661 3.09687 3.10502 3.10757 3.11865 3.12918 3.14273 3.15079 3.16440 3.16844 3.28791 3.29602 3.31148 3.31992 3.32649 3.33676 3.66428 3.69160 3.69601 3.70809 3.71590 3.73116 3.89292 3.89823 3.89891 3.91062 3.91405 3.91580 4.97574 4.97858 4.99054 4.99656 5.00226 5.01541 5.37264 5.39134 5.39976 5.40435 5.41001 5.41275 5.64991 5.65473 5.65516 5.66726 5.67531 5.68318 49.85039 49.87296 49.88469 49.90731 49.91070 49.93201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.763457 0.438225 0.322340 0.438183 0.440809 0.438180 -0.765529 0.440928 -0.748350 0.438325 0.322574 0.314944 -0.765430 0.322604 -0.748208 0.314943 -0.763455 0.322374 -0.00000 -1.88391566e-03 5.86370932e-04 2.26030421e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0048 0.0015 0.0057 0.0076 -16.8712 -44.3282 -42.8133 0.7369 -0.2725 12.9209 17.7997 -9.6573 -8.1424 0.7369 -0.2725 12.9209 -0.0629 0.0303 -0.0214 -0.0090 -0.0294 0.0752 0.0080 -0.0025 0.0618 0.0641 -473.3244 -977.7832 -103.7990 -1.6781 0.7246 16.5181 40.4695 -1.2908 44.5263 -150.9138 -201.2698 -131.5799 22.4046 -0.3227 -2.3508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8744399 4.717E-9 9.875E-6 1.590081,11.27222,-12.862301,-1.2310295,6.4861527,-5.7607759 C01 [X(H12O6)] -0.0020113 0.0008751 -0.0020471 -0.000004220 -0.000013735 -0.000003250 -0.000003336 -0.000004127 -0.000001104 0.000012390 0.000003505 0.000005750 -0.000009162 0.000006879 -0.000007572 0.000012734 0.000009423 -0.000011693 -0.000001095 0.000011563 -0.000006714 -0.000006372 -0.000041198 0.000001238 -0.000003249 0.000023832 0.000015635 0.000006223 -0.000002562 -0.000005455 0.000000418 0.000002523 0.000001164 0.000013208 0.000003702 -0.000009457 0.000000624 -0.000004562 0.000002922 -0.000004680 0.000011711 -0.000006196 -0.000008670 -0.000000724 0.000010003 -0.000002401 -0.000007563 0.000007342 -0.000001639 -0.000000711 -0.000005676 0.000005452 0.000010892 0.000017385 -0.000006224 -0.000008846 -0.000004322 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.3163,-1.9556,1.6822;.3003,-2.0716,.9212;-.6373,-2.8427,1.8857;1.6581,.9211,-1.1625;1.7593,-1.2859,-.62;-.3011,2.0319,-.9303;-1.3594,2.1385,.4652;-1.7578,1.2483,.6131;-2.399,-.3591,.8992;-1.6587,-.959,1.1541;-2.105,2.7232,.282;-2.7415,-.7182,.0715;1.3613,-2.1762,-.4723;2.107,-2.7605,-.2885;2.3991,.3226,-.9063;2.7401,.683,-.0786;.3138,1.9148,-1.6925;.6328,2.8019,-1.8992; Gaussian 16 GINC-CIBELES2-206 LAMSABHI Optimization 6Agua-solo CONF49 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.3163,-1.9556,1.6822;.3003,-2.0716,.9212;-.6373,-2.8427,1.8857;1.6581,.9211,-1.1625;1.7593,-1.2859,-.62;-.3011,2.0319,-.9303;-1.3594,2.1385,.4652;-1.7578,1.2483,.6131;-2.399,-.3591,.8992;-1.6587,-.959,1.1541;-2.105,2.7232,.282;-2.7415,-.7182,.0715;1.3613,-2.1762,-.4723;2.107,-2.7605,-.2885;2.3991,.3226,-.9063;2.7401,.683,-.0786;.3138,1.9148,-1.6925;.6328,2.8019,-1.8992; Optimization 6Agua-solo CONF49 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 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF49/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 13 15 17 2 3 10 13 15 17 13 15 7 17 8 11 9 10 12 14 16 18 0.9862 0.9651 1.7533 1.7546 0.9864 1.7536 0.9863 1.7546 1.7547 0.9863 0.9864 0.965 1.7541 0.9864 0.965 0.965 0.965 0.9651 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 6 6 8 8 8 10 2 2 5 4 4 5 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 10 10 8 11 11 10 12 12 5 14 14 5 16 16 6 18 18 105.2167 108.2492 109.3527 107.9398 110.5984 105.2594 108.9698 109.3181 105.171 108.0078 110.6148 105.2656 108.9478 105.1709 109.3499 108.1618 109.4014 105.2141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 13 7 7 1 1 15 13 7 7 1 2 4 5 6 8 10 2 4 5 6 8 10 13 17 15 17 9 9 13 17 15 17 9 9 6 9 7 1 4 4 6 9 7 1 4 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.263 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 179.6593 177.9952 176.2673 178.2365 179.6659 180.4105 183.7072 181.5803 180.4294 178.1886 183.4897 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 3 3 3 3 10 10 6 6 11 11 8 8 11 11 2 2 14 14 5 5 16 16 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 9 9 9 13 13 13 13 9 9 9 9 17 17 17 17 15 15 15 15 17 17 17 17 8 12 8 12 5 14 5 14 10 12 10 12 4 18 4 18 4 16 4 16 6 18 6 18 -67.542 50.0334 177.6081 -64.8165 -174.3047 -59.5258 68.9193 -176.3019 65.4321 -48.7618 -175.8819 69.9242 -69.1302 174.0749 176.1483 59.3534 -65.4171 48.7775 175.8333 -69.9721 67.7475 -177.4272 -49.8434 64.982 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. 0.00034 0.00041 0.00052 0.00096 0.00132 0.00284 0.00345 0.00396 0.00406 0.00415 0.00634 0.00741 0.01168 0.01272 0.01302 0.01398 0.01430 0.01488 0.01545 0.01673 0.01735 0.01745 0.01789 0.01859 0.01870 0.01938 0.01961 0.01977 0.02152 0.02167 0.06260 0.06511 0.06939 0.06984 0.07339 0.07358 0.43836 0.43958 0.44939 0.45188 0.45565 0.45615 0.52673 0.52676 0.52701 0.52707 0.52717 0.52719 Angle between quadratic step and forces= 59.79 degrees. 1 2 3 0.00254619 0.00000363 0.00000000 0.00000249 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86373 1.82380 3.31321 3.31571 1.86397 3.31390 1.86393 3.31565 3.31591 1.86375 1.86405 1.82367 3.31480 1.86403 1.82364 1.82366 1.82365 1.82381 1.83638 1.88931 1.90856 1.88390 1.93031 1.83712 1.90188 1.90796 1.83558 1.88509 1.93059 1.83723 1.90150 1.83558 1.90852 1.88778 1.90941 1.83633 3.07637 3.13565 3.10660 3.07645 3.11081 3.13576 3.14876 3.20629 3.16917 3.14909 3.10998 3.20250 -1.17883 0.87325 3.09985 -1.13126 -3.04219 -1.03892 1.20287 -3.07705 1.14201 -0.85105 -3.06972 1.22041 -1.20655 3.03818 3.07437 1.03591 -1.14174 0.85133 3.06887 -1.22124 1.18242 -3.09669 -0.86993 1.13415 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00016 -0.00023 0.00006 -0.00085 0.00006 -0.00059 -0.00043 0.00001 -0.00006 -0.00001 0.00026 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00014 -0.00121 0.00185 0.00243 -0.00220 0.00013 -0.00109 0.00066 0.00000 0.00125 -0.00249 0.00002 -0.00069 0.00000 0.00010 0.00032 0.00101 0.00018 0.00018 -0.00058 -0.00044 0.00011 -0.00081 -0.00110 -0.00036 0.00010 0.00013 -0.00024 -0.00065 0.00016 -0.00107 -0.00118 -0.00160 -0.00171 0.00560 0.00500 0.00381 0.00321 0.00056 0.00094 -0.00050 -0.00012 -0.00015 -0.00161 -0.00055 -0.00201 -0.00078 -0.00117 0.00139 0.00100 -0.00255 -0.00159 -0.00217 -0.00121 0.00002 -0.00002 -0.00016 -0.00023 0.00006 -0.00085 0.00006 -0.00059 -0.00043 0.00001 -0.00006 -0.00001 0.00026 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00014 -0.00121 0.00185 0.00243 -0.00220 0.00013 -0.00109 0.00066 0.00000 0.00125 -0.00249 0.00002 -0.00069 0.00000 0.00010 0.00032 0.00101 0.00018 0.00018 -0.00058 -0.00044 0.00011 -0.00081 -0.00110 -0.00036 0.00010 0.00013 -0.00024 -0.00065 0.00016 -0.00107 -0.00118 -0.00160 -0.00171 0.00560 0.00499 0.00382 0.00321 0.00056 0.00094 -0.00050 -0.00012 -0.00015 -0.00161 -0.00055 -0.00201 -0.00078 -0.00117 0.00139 0.00100 -0.00255 -0.00159 -0.00217 -0.00121 1.86375 1.82378 3.31305 3.31548 1.86403 3.31305 1.86399 3.31506 3.31548 1.86375 1.86399 1.82366 3.31505 1.86403 1.82364 1.82366 1.82364 1.82378 1.83652 1.88810 1.91041 1.88634 1.92810 1.83726 1.90079 1.90862 1.83558 1.88634 1.92810 1.83725 1.90081 1.83558 1.90862 1.88810 1.91042 1.83651 3.07655 3.13507 3.10617 3.07656 3.11000 3.13466 3.14840 3.20639 3.16931 3.14884 3.10933 3.20266 -1.17990 0.87207 3.09825 -1.13297 -3.03659 -1.03393 1.20668 -3.07384 1.14257 -0.85011 -3.07022 1.22029 -1.20670 3.03657 3.07382 1.03390 -1.14253 0.85016 3.07026 -1.22024 1.17987 -3.09827 -0.87210 1.13294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.007474 0.002546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.867558e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 273.7607135973 18 18 18 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) -0.0116728613 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986246 0.000000 0.965114 1.550415 0.000000 4.501756 3.891281 5.359724 0.000000 3.171230 2.263083 3.800769 2.274935 0.000000 4.767148 4.541928 5.639620 2.264098 3.917803 0.000000 4.396668 4.548386 5.229910 3.638254 4.757148 1.754704 0.000000 3.672306 3.918251 4.428514 3.863693 4.506946 2.262359 0.986413 0.000000 2.738529 3.196788 3.200834 4.727550 4.523084 3.669560 2.739949 1.754115 0.000000 1.753273 2.264867 2.264262 4.461205 3.864795 3.890197 3.187280 2.274824 0.986403 0.000000 5.201037 5.402244 5.975399 4.415317 5.640830 2.280744 0.965043 1.550934 3.157212 3.810291 0.000000 3.163362 3.435988 3.497526 4.854473 4.588769 3.810811 3.197792 2.264549 0.965029 1.550001 3.506076 0.000000 2.739486 1.754599 3.162064 3.187147 0.986348 4.547730 5.186342 4.757558 4.395777 3.639636 6.048841 4.387945 0.000000 3.225502 2.280845 3.502126 3.810493 1.550942 5.401714 6.048532 5.640964 5.242300 4.416654 6.938132 5.273358 0.965039 0.000000 4.389014 3.671101 5.199393 0.986369 1.754565 3.195804 4.393719 4.521616 5.171668 4.727881 5.240380 5.335177 2.740319 3.157934 0.000000 4.405035 3.813206 5.262704 1.549976 2.265355 3.434251 4.384142 4.585799 5.334159 4.854411 5.269531 5.659840 3.198641 3.507514 0.965033 0.000000 5.173489 4.766868 6.028406 1.753640 3.672002 0.986252 2.739601 3.170404 4.387122 4.500258 3.225354 4.402130 4.395711 5.200496 2.738857 3.163680 0.000000 6.029974 5.640611 6.913767 2.265200 4.428868 1.550397 3.162220 3.800049 5.197605 5.358911 3.501393 5.259307 5.229548 5.975611 3.201918 3.499284 0.965119 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1406,1.341,-.5594;2.2221,.4418,-.1626;2.9278,1.8181,-.2693;-.7154,-2.1098,-.1113;1.4977,-1.674,.1844;-2.2211,-.4416,.164;-2.2522,1.1575,-.5576;-1.4976,1.6731,-.1865;-.1087,2.5468,.4336;.7149,2.11,.1115;-3.0449,1.6369,-.2868;-.0807,2.4613,1.3944;2.2526,-1.1589,.5555;3.045,-1.638,.284;.1075,-2.5467,-.4353;.0779,-2.4603,-1.396;-2.1394,-1.3399,.5629;-2.9279,-1.817,.2763; 1.3385316 1.2925497 0.7139362 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= 204 RedAO= T EigKep= 6.92D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874439887181 -458.874439887 1 4.572879477930e+02 -1.633344390992e+03 4.434242065167e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.54D+01 1.55D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.79D-01 1.66D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.86D-03 1.60D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.95D-05 5.91D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 2.73D-08 1.82D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.08D-11 6.24D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.47D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.10D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.019 0.438 65.280 -0.609 0.350 59.894 62.763 0.264 59.820 -0.340 0.599 55.859 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1213S Fri Sep 30 02:55:32 2022 -19.12257 -19.12257 -19.12242 -19.12241 -19.12241 -19.12240 -1.02298 -1.01637 -1.01623 -1.00266 -1.00252 -0.99546 -0.53423 -0.53240 -0.53085 -0.53054 -0.52876 -0.52740 -0.42820 -0.41999 -0.41336 -0.39244 -0.38773 -0.37469 -0.32644 -0.32596 -0.32311 -0.32263 -0.31878 -0.31799 0.00769 0.04305 0.04537 0.08027 0.08226 0.08362 0.11334 0.12113 0.12226 0.12892 0.14160 0.16068 0.16596 0.16664 0.16787 0.17444 0.17570 0.18573 0.19005 0.22547 0.22872 0.23514 0.23515 0.23802 0.25175 0.26324 0.27725 0.28003 0.29214 0.30204 0.31090 0.33238 0.34726 0.37476 0.37598 0.39712 0.49023 0.50040 0.51074 0.51897 0.52129 0.52284 0.59930 0.60457 0.60780 0.61745 0.62269 0.63489 0.93792 0.94230 0.94776 0.96412 0.97977 0.99742 0.99762 1.00134 1.00340 1.01607 1.02435 1.05101 1.07337 1.08291 1.09131 1.09836 1.10933 1.14201 1.20398 1.22846 1.24547 1.25982 1.29229 1.30294 1.31440 1.31558 1.32225 1.32813 1.34497 1.36738 1.37063 1.37956 1.41151 1.43525 1.43601 1.45143 1.58068 1.58245 1.60987 1.60998 1.62891 1.63956 1.66886 1.68096 1.72779 1.75585 1.81097 1.81581 2.01386 2.02186 2.02508 2.04171 2.04768 2.05053 2.26624 2.28251 2.29176 2.33610 2.35505 2.35529 2.54580 2.54837 2.58048 2.58063 2.60080 2.60982 2.70810 2.72401 2.73631 2.74057 2.75535 2.76142 3.07724 3.07949 3.09661 3.09687 3.10502 3.10757 3.11865 3.12918 3.14273 3.15079 3.16440 3.16844 3.28791 3.29602 3.31148 3.31992 3.32649 3.33676 3.66428 3.69160 3.69601 3.70809 3.71590 3.73116 3.89292 3.89823 3.89891 3.91062 3.91405 3.91580 4.97574 4.97858 4.99054 4.99656 5.00226 5.01541 5.37264 5.39134 5.39976 5.40435 5.41001 5.41275 5.64991 5.65473 5.65516 5.66726 5.67531 5.68318 49.85039 49.87296 49.88469 49.90731 49.91070 49.93201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.763457 0.438225 0.322340 0.438183 0.440809 0.438180 -0.765529 0.440928 -0.748350 0.438325 0.322574 0.314944 -0.765430 0.322604 -0.748208 0.314943 -0.763455 0.322374 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.002891 -0.002028 0.004919 -0.002018 0.004919 -0.002902 0.00000 -1.88395032e-03 5.86388249e-04 2.26033065e-03 6.70194970e+01 4.38177759e-01 6.52800668e+01 -6.08910361e-01 3.49893351e-01 5.98935896e+01 -5.9766 -0.0008 -0.0003 0.0003 6.0550 13.3512 24.0680 31.6710 36.0125 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 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0612 31.6699 35.9399 41.6775 41.9067 65.3143 175.1730 200.9478 206.0498 233.7981 239.9083 243.3485 254.6462 255.6439 266.6303 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0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.780909e+06 5.892600 13.568214 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0048 0.0015 0.0057 0.0076 -16.8712 -44.3282 -42.8133 0.7368 -0.2725 12.9209 17.7997 -9.6573 -8.1424 0.7368 -0.2725 12.9209 -0.0629 0.0303 -0.0214 -0.0090 -0.0294 0.0752 0.0080 -0.0025 0.0618 0.0641 -473.3244 -977.7832 -103.7990 -1.6781 0.7246 16.5181 40.4695 -1.2908 44.5263 -150.9138 -201.2698 -131.5799 22.4046 -0.3227 -2.3508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8744399 6.336E-10 9.875E-6 0.1443403 0.1604191 -458.7140208 -458.7130766 -458.7747901 1.5900812,11.2722203,-12.8623015,-1.2310294,6.4861529,-5.7607757 C01 [X(H12O6)] 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.3163,-1.9556,1.6822;.3003,-2.0716,.9212;-.6373,-2.8427,1.8857;1.6581,.9211,-1.1625;1.7593,-1.2859,-.62;-.3011,2.0319,-.9303;-1.3594,2.1385,.4652;-1.7578,1.2483,.6131;-2.399,-.3591,.8992;-1.6587,-.959,1.1541;-2.105,2.7232,.282;-2.7415,-.7182,.0715;1.3613,-2.1762,-.4723;2.107,-2.7605,-.2885;2.3991,.3226,-.9063;2.7401,.683,-.0786;.3138,1.9148,-1.6925;.6328,2.8019,-1.8992; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF49 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 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 273.7607135973 18 18 18 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) -0.0116728613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986246 0.000000 0.965114 1.550415 0.000000 4.501756 3.891281 5.359724 0.000000 3.171230 2.263083 3.800769 2.274935 0.000000 4.767148 4.541928 5.639620 2.264098 3.917803 0.000000 4.396668 4.548386 5.229910 3.638254 4.757148 1.754704 0.000000 3.672306 3.918251 4.428514 3.863693 4.506946 2.262359 0.986413 0.000000 2.738529 3.196788 3.200834 4.727550 4.523084 3.669560 2.739949 1.754115 0.000000 1.753273 2.264867 2.264262 4.461205 3.864795 3.890197 3.187280 2.274824 0.986403 0.000000 5.201037 5.402244 5.975399 4.415317 5.640830 2.280744 0.965043 1.550934 3.157212 3.810291 0.000000 3.163362 3.435988 3.497526 4.854473 4.588769 3.810811 3.197792 2.264549 0.965029 1.550001 3.506076 0.000000 2.739486 1.754599 3.162064 3.187147 0.986348 4.547730 5.186342 4.757558 4.395777 3.639636 6.048841 4.387945 0.000000 3.225502 2.280845 3.502126 3.810493 1.550942 5.401714 6.048532 5.640964 5.242300 4.416654 6.938132 5.273358 0.965039 0.000000 4.389014 3.671101 5.199393 0.986369 1.754565 3.195804 4.393719 4.521616 5.171668 4.727881 5.240380 5.335177 2.740319 3.157934 0.000000 4.405035 3.813206 5.262704 1.549976 2.265355 3.434251 4.384142 4.585799 5.334159 4.854411 5.269531 5.659840 3.198641 3.507514 0.965033 0.000000 5.173489 4.766868 6.028406 1.753640 3.672002 0.986252 2.739601 3.170404 4.387122 4.500258 3.225354 4.402130 4.395711 5.200496 2.738857 3.163680 0.000000 6.029974 5.640611 6.913767 2.265200 4.428868 1.550397 3.162220 3.800049 5.197605 5.358911 3.501393 5.259307 5.229548 5.975611 3.201918 3.499284 0.965119 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1406,1.341,-.5594;2.2221,.4418,-.1626;2.9278,1.8181,-.2693;-.7154,-2.1098,-.1113;1.4977,-1.674,.1844;-2.2211,-.4416,.164;-2.2522,1.1575,-.5576;-1.4976,1.6731,-.1865;-.1087,2.5468,.4336;.7149,2.11,.1115;-3.0449,1.6369,-.2868;-.0807,2.4613,1.3944;2.2526,-1.1589,.5555;3.045,-1.638,.284;.1075,-2.5467,-.4353;.0779,-2.4603,-1.396;-2.1394,-1.3399,.5629;-2.9279,-1.817,.2763; 1.3385316 1.2925497 0.7139362 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= 204 RedAO= T EigKep= 6.92D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874439887183 -458.874439887 1 4.572879459691e+02 -1.633344390415e+03 4.434242077639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT46.300S Fri Sep 30 02:55:38 2022 -19.12257 -19.12257 -19.12242 -19.12241 -19.12241 -19.12240 -1.02298 -1.01637 -1.01623 -1.00266 -1.00252 -0.99546 -0.53423 -0.53240 -0.53085 -0.53054 -0.52876 -0.52740 -0.42820 -0.41999 -0.41336 -0.39244 -0.38773 -0.37469 -0.32644 -0.32596 -0.32311 -0.32263 -0.31878 -0.31799 0.00769 0.04305 0.04537 0.08027 0.08226 0.08362 0.11334 0.12113 0.12226 0.12892 0.14160 0.16068 0.16596 0.16664 0.16787 0.17444 0.17570 0.18573 0.19005 0.22547 0.22872 0.23514 0.23515 0.23802 0.25175 0.26324 0.27725 0.28003 0.29214 0.30204 0.31090 0.33238 0.34726 0.37476 0.37598 0.39712 0.49023 0.50040 0.51074 0.51897 0.52129 0.52284 0.59930 0.60457 0.60780 0.61745 0.62269 0.63489 0.93792 0.94230 0.94776 0.96412 0.97977 0.99742 0.99762 1.00134 1.00340 1.01607 1.02435 1.05101 1.07337 1.08291 1.09131 1.09836 1.10933 1.14201 1.20398 1.22846 1.24547 1.25982 1.29229 1.30294 1.31440 1.31558 1.32225 1.32813 1.34497 1.36738 1.37063 1.37956 1.41151 1.43525 1.43601 1.45143 1.58068 1.58245 1.60987 1.60998 1.62891 1.63956 1.66886 1.68096 1.72779 1.75585 1.81097 1.81581 2.01386 2.02186 2.02508 2.04171 2.04768 2.05053 2.26624 2.28251 2.29176 2.33610 2.35505 2.35529 2.54580 2.54837 2.58048 2.58063 2.60080 2.60982 2.70810 2.72401 2.73631 2.74057 2.75535 2.76142 3.07724 3.07949 3.09661 3.09687 3.10502 3.10757 3.11865 3.12918 3.14273 3.15079 3.16440 3.16844 3.28791 3.29602 3.31148 3.31992 3.32649 3.33676 3.66428 3.69160 3.69601 3.70809 3.71590 3.73116 3.89292 3.89823 3.89891 3.91062 3.91405 3.91580 4.97574 4.97858 4.99054 4.99656 5.00226 5.01541 5.37264 5.39134 5.39976 5.40435 5.41001 5.41275 5.64991 5.65473 5.65516 5.66726 5.67531 5.68318 49.85039 49.87296 49.88469 49.90731 49.91070 49.93201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.763457 0.438225 0.322340 0.438183 0.440809 0.438180 -0.765529 0.440928 -0.748350 0.438325 0.322574 0.314944 -0.765430 0.322604 -0.748208 0.314943 -0.763455 0.322374 -0.00000 -0.0048 0.0015 0.0057 0.0076 -16.8712 -44.3282 -42.8133 0.7368 -0.2725 12.9209 17.7997 -9.6573 -8.1424 0.7368 -0.2725 12.9209 -0.0629 0.0303 -0.0214 -0.0090 -0.0294 0.0752 0.0080 -0.0025 0.0618 0.0641 -473.3244 -977.7832 -103.7990 -1.6781 0.7246 16.5181 40.4695 -1.2908 44.5263 -150.9138 -201.2698 -131.5799 22.4046 -0.3227 -2.3508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8744399 RMSD=5.397e-10 Dipole=-0.0020113,0.0008751,-0.0020472 Quadrupole=1.5900813,11.2722197,-12.862301,-1.2310295,6.4861526,-5.7607756 PG=C01 [X(H12O6)] 0 -0.3163007324 -1.9555757942 1.6821877644 0 0.3002864632 -2.0716174464 0.9212443474 0 -0.6372525931 -2.8427106018 1.8857241814 0 1.6580705237 0.9211141179 -1.1625132836 0 1.7592514483 -1.2858804384 -0.6200480536 0 -0.3010876581 2.0319366945 -0.9303224205 0 -1.3594331242 2.1385113952 0.4652176602 0 -1.7578067263 1.2483224445 0.6131107328 0 -2.3990392588 -0.359131455 0.8991753956 0 -1.6586695573 -0.9590116523 1.1541034329 0 -2.105023962 2.7231841829 0.2820248317 0 -2.741453993 -0.7182093995 0.0714698413 0 1.3613047547 -2.1762098571 -0.4722826786 0 2.1070300809 -2.7605041811 -0.2884524771 0 2.3990537776 0.3226035089 -0.9062845583 0 2.7401376978 0.6830102288 -0.0786026699 0 0.3138117442 1.9147781442 -1.6924684037 0 0.6328205152 2.8018788454 -1.899206521 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.3163,-1.9556,1.6822;.3003,-2.0716,.9212;-.6373,-2.8427,1.8857;1.6581,.9211,-1.1625;1.7593,-1.2859,-.62;-.3011,2.0319,-.9303;-1.3594,2.1385,.4652;-1.7578,1.2483,.6131;-2.399,-.3591,.8992;-1.6587,-.959,1.1541;-2.105,2.7232,.282;-2.7415,-.7182,.0715;1.3613,-2.1762,-.4723;2.107,-2.7605,-.2885;2.3991,.3226,-.9063;2.7401,.683,-.0786;.3138,1.9148,-1.6925;.6328,2.8019,-1.8992; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF49 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 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 273.7607135973 18 18 18 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) -0.0116728613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986246 0.000000 0.965114 1.550415 0.000000 4.501756 3.891281 5.359724 0.000000 3.171230 2.263083 3.800769 2.274935 0.000000 4.767148 4.541928 5.639620 2.264098 3.917803 0.000000 4.396668 4.548386 5.229910 3.638254 4.757148 1.754704 0.000000 3.672306 3.918251 4.428514 3.863693 4.506946 2.262359 0.986413 0.000000 2.738529 3.196788 3.200834 4.727550 4.523084 3.669560 2.739949 1.754115 0.000000 1.753273 2.264867 2.264262 4.461205 3.864795 3.890197 3.187280 2.274824 0.986403 0.000000 5.201037 5.402244 5.975399 4.415317 5.640830 2.280744 0.965043 1.550934 3.157212 3.810291 0.000000 3.163362 3.435988 3.497526 4.854473 4.588769 3.810811 3.197792 2.264549 0.965029 1.550001 3.506076 0.000000 2.739486 1.754599 3.162064 3.187147 0.986348 4.547730 5.186342 4.757558 4.395777 3.639636 6.048841 4.387945 0.000000 3.225502 2.280845 3.502126 3.810493 1.550942 5.401714 6.048532 5.640964 5.242300 4.416654 6.938132 5.273358 0.965039 0.000000 4.389014 3.671101 5.199393 0.986369 1.754565 3.195804 4.393719 4.521616 5.171668 4.727881 5.240380 5.335177 2.740319 3.157934 0.000000 4.405035 3.813206 5.262704 1.549976 2.265355 3.434251 4.384142 4.585799 5.334159 4.854411 5.269531 5.659840 3.198641 3.507514 0.965033 0.000000 5.173489 4.766868 6.028406 1.753640 3.672002 0.986252 2.739601 3.170404 4.387122 4.500258 3.225354 4.402130 4.395711 5.200496 2.738857 3.163680 0.000000 6.029974 5.640611 6.913767 2.265200 4.428868 1.550397 3.162220 3.800049 5.197605 5.358911 3.501393 5.259307 5.229548 5.975611 3.201918 3.499284 0.965119 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1406,1.341,-.5594;2.2221,.4418,-.1626;2.9278,1.8181,-.2693;-.7154,-2.1098,-.1113;1.4977,-1.674,.1844;-2.2211,-.4416,.164;-2.2522,1.1575,-.5576;-1.4976,1.6731,-.1865;-.1087,2.5468,.4336;.7149,2.11,.1115;-3.0449,1.6369,-.2868;-.0807,2.4613,1.3944;2.2526,-1.1589,.5555;3.045,-1.638,.284;.1075,-2.5467,-.4353;.0779,-2.4603,-1.396;-2.1394,-1.3399,.5629;-2.9279,-1.817,.2763; 1.3385316 1.2925497 0.7139362 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= 204 RedAO= T EigKep= 6.92D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 208 208 208 208 208 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874439887183 -458.874439887 1 4.572879459691e+02 -1.633344390415e+03 4.434242077639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. 1 Singlet-A 7.9043 156.86 0.0764 0.000 28 33 0.11066 29 32 0.13982 30 31 0.67757 -458.583960736 2 Singlet-A 7.9256 156.44 0.0000 0.000 29 31 0.67314 30 32 0.14204 3 Singlet-A 8.0278 154.44 0.0000 0.000 28 31 0.67047 30 33 0.14267 4 Singlet-A 8.0602 153.82 0.1435 0.000 27 31 0.66812 5 Singlet-A 8.1429 152.26 0.2210 0.000 25 32 -0.12508 26 31 0.66903 6 Singlet-A 8.1504 152.12 0.0002 0.000 25 31 0.67174 26 32 -0.11242 27 32 0.12608 7 Singlet-A 8.9483 138.56 0.0000 0.000 24 31 0.10487 26 33 0.10012 27 32 -0.14203 27 33 -0.10541 29 31 -0.17713 29 35 -0.11701 30 32 0.60913 8 Singlet-A 8.9631 138.33 0.0194 0.000 25 33 -0.12870 27 34 -0.11093 29 32 0.62489 30 31 -0.16977 30 35 -0.10522 9 Singlet-A 9.0226 137.42 0.0000 0.000 25 31 0.10732 26 32 0.12830 27 32 -0.28090 28 31 -0.16835 29 34 0.15090 30 33 0.56442 10 Singlet-A 9.0455 137.07 0.0578 0.000 25 32 -0.26287 27 31 0.16600 28 32 0.19641 28 33 -0.13469 29 33 0.54197 30 34 0.15348 11 Singlet-A 9.1078 136.13 0.0000 0.000 25 31 -0.17131 26 32 -0.16301 26 33 0.16778 27 32 0.43176 27 33 0.32328 28 35 0.11524 30 32 0.12364 30 33 0.24638 12 Singlet-A 9.1310 135.78 0.0495 0.000 25 32 -0.24216 25 33 0.10467 26 31 -0.17497 27 35 0.11745 28 32 0.24662 28 33 0.51869 29 33 -0.10521 13 Singlet-A 9.1804 135.05 0.0000 0.000 24 31 0.20147 25 35 0.10081 26 32 0.38070 27 32 -0.12529 27 33 0.45309 30 33 -0.24252 14 Singlet-A 9.1840 135.00 0.0610 0.000 28 32 0.50390 28 33 -0.31415 29 33 -0.32516 15 Singlet-A 9.2173 134.51 0.0000 0.000 26 32 0.38330 26 33 -0.35130 27 32 0.35080 27 33 -0.16221 30 32 0.18814 30 33 0.10589 16 Singlet-A 9.2278 134.36 0.0421 0.000 25 32 0.53383 28 32 0.32723 28 33 0.15197 29 33 0.22393 17 Singlet-A 9.2904 133.45 0.0000 0.000 26 32 0.30178 26 33 0.51445 27 32 0.12546 27 33 -0.29027 30 32 -0.10509 18 Singlet-A 9.3037 133.26 0.0038 0.000 25 33 0.64295 28 33 -0.12360 29 32 0.18149 19 Singlet-A 9.5039 130.46 0.0000 0.000 24 31 0.63692 26 32 -0.12552 26 33 -0.15332 27 33 -0.12168 30 32 -0.11982 20 Singlet-A 9.7846 126.71 0.0896 0.000 23 31 0.59968 24 32 -0.18752 29 36 0.13388 30 34 0.11478 30 35 0.12110 PT1034.900S Fri Sep 30 02:57:52 2022 -19.12257 -19.12257 -19.12242 -19.12241 -19.12241 -19.12240 -1.02298 -1.01637 -1.01623 -1.00266 -1.00252 -0.99546 -0.53423 -0.53240 -0.53085 -0.53054 -0.52876 -0.52740 -0.42820 -0.41999 -0.41336 -0.39244 -0.38773 -0.37469 -0.32644 -0.32596 -0.32311 -0.32263 -0.31878 -0.31799 0.00769 0.04305 0.04537 0.08027 0.08226 0.08362 0.11334 0.12113 0.12226 0.12892 0.14160 0.16068 0.16596 0.16664 0.16787 0.17444 0.17570 0.18573 0.19005 0.22547 0.22872 0.23514 0.23515 0.23802 0.25175 0.26324 0.27725 0.28003 0.29214 0.30204 0.31090 0.33238 0.34726 0.37476 0.37598 0.39712 0.49023 0.50040 0.51074 0.51897 0.52129 0.52284 0.59930 0.60457 0.60780 0.61745 0.62269 0.63489 0.93792 0.94230 0.94776 0.96412 0.97977 0.99742 0.99762 1.00134 1.00340 1.01607 1.02435 1.05101 1.07337 1.08291 1.09131 1.09836 1.10933 1.14201 1.20398 1.22846 1.24547 1.25982 1.29229 1.30294 1.31440 1.31558 1.32225 1.32813 1.34497 1.36738 1.37063 1.37956 1.41151 1.43525 1.43601 1.45143 1.58068 1.58245 1.60987 1.60998 1.62891 1.63956 1.66886 1.68096 1.72779 1.75585 1.81097 1.81581 2.01386 2.02186 2.02508 2.04171 2.04768 2.05053 2.26624 2.28251 2.29176 2.33610 2.35505 2.35529 2.54580 2.54837 2.58048 2.58063 2.60080 2.60982 2.70810 2.72401 2.73631 2.74057 2.75535 2.76142 3.07724 3.07949 3.09661 3.09687 3.10502 3.10757 3.11865 3.12918 3.14273 3.15079 3.16440 3.16844 3.28791 3.29602 3.31148 3.31992 3.32649 3.33676 3.66428 3.69160 3.69601 3.70809 3.71590 3.73116 3.89292 3.89823 3.89891 3.91062 3.91405 3.91580 4.97574 4.97858 4.99054 4.99656 5.00226 5.01541 5.37264 5.39134 5.39976 5.40435 5.41001 5.41275 5.64991 5.65473 5.65516 5.66726 5.67531 5.68318 49.85039 49.87296 49.88469 49.90731 49.91070 49.93201 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.763457 0.438225 0.322340 0.438183 0.440809 0.438180 -0.765529 0.440928 -0.748350 0.438325 0.322574 0.314944 -0.765430 0.322604 -0.748208 0.314943 -0.763455 0.322374 -0.00000 -0.0048 0.0015 0.0057 0.0076 -16.8712 -44.3282 -42.8133 0.7368 -0.2725 12.9209 17.7997 -9.6573 -8.1424 0.7368 -0.2725 12.9209 -0.0629 0.0303 -0.0214 -0.0090 -0.0294 0.0752 0.0080 -0.0025 0.0618 0.0641 -473.3244 -977.7832 -103.7990 -1.6781 0.7246 16.5181 40.4695 -1.2908 44.5263 -150.9138 -201.2698 -131.5799 22.4046 -0.3227 -2.3508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8744399 RMSD=5.397e-10 PG=C01 [X(H12O6)] 0 -0.3163007324 -1.9555757942 1.6821877644 0 0.3002864632 -2.0716174464 0.9212443474 0 -0.6372525931 -2.8427106018 1.8857241814 0 1.6580705237 0.9211141179 -1.1625132836 0 1.7592514483 -1.2858804384 -0.6200480536 0 -0.3010876581 2.0319366945 -0.9303224205 0 -1.3594331242 2.1385113952 0.4652176602 0 -1.7578067263 1.2483224445 0.6131107328 0 -2.3990392588 -0.359131455 0.8991753956 0 -1.6586695573 -0.9590116523 1.1541034329 0 -2.105023962 2.7231841829 0.2820248317 0 -2.741453993 -0.7182093995 0.0714698413 0 1.3613047547 -2.1762098571 -0.4722826786 0 2.1070300809 -2.7605041811 -0.2884524771 0 2.3990537776 0.3226035089 -0.9062845583 0 2.7401376978 0.6830102288 -0.0786026699 0 0.3138117442 1.9147781442 -1.6924684037 0 0.6328205152 2.8018788454 -1.899206521 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.3163,-1.9556,1.6822;.3003,-2.0716,.9212;-.6373,-2.8427,1.8857;1.6581,.9211,-1.1625;1.7593,-1.2859,-.62;-.3011,2.0319,-.9303;-1.3594,2.1385,.4652;-1.7578,1.2483,.6131;-2.399,-.3591,.8992;-1.6587,-.959,1.1541;-2.105,2.7232,.282;-2.7415,-.7182,.0715;1.3613,-2.1762,-.4723;2.107,-2.7605,-.2885;2.3991,.3226,-.9063;2.7401,.683,-.0786;.3138,1.9148,-1.6925;.6328,2.8019,-1.8992; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF49 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 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 273.7607135973 18 18 18 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) -0.0116728613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986246 0.000000 0.965114 1.550415 0.000000 4.501756 3.891281 5.359724 0.000000 3.171230 2.263083 3.800769 2.274935 0.000000 4.767148 4.541928 5.639620 2.264098 3.917803 0.000000 4.396668 4.548386 5.229910 3.638254 4.757148 1.754704 0.000000 3.672306 3.918251 4.428514 3.863693 4.506946 2.262359 0.986413 0.000000 2.738529 3.196788 3.200834 4.727550 4.523084 3.669560 2.739949 1.754115 0.000000 1.753273 2.264867 2.264262 4.461205 3.864795 3.890197 3.187280 2.274824 0.986403 0.000000 5.201037 5.402244 5.975399 4.415317 5.640830 2.280744 0.965043 1.550934 3.157212 3.810291 0.000000 3.163362 3.435988 3.497526 4.854473 4.588769 3.810811 3.197792 2.264549 0.965029 1.550001 3.506076 0.000000 2.739486 1.754599 3.162064 3.187147 0.986348 4.547730 5.186342 4.757558 4.395777 3.639636 6.048841 4.387945 0.000000 3.225502 2.280845 3.502126 3.810493 1.550942 5.401714 6.048532 5.640964 5.242300 4.416654 6.938132 5.273358 0.965039 0.000000 4.389014 3.671101 5.199393 0.986369 1.754565 3.195804 4.393719 4.521616 5.171668 4.727881 5.240380 5.335177 2.740319 3.157934 0.000000 4.405035 3.813206 5.262704 1.549976 2.265355 3.434251 4.384142 4.585799 5.334159 4.854411 5.269531 5.659840 3.198641 3.507514 0.965033 0.000000 5.173489 4.766868 6.028406 1.753640 3.672002 0.986252 2.739601 3.170404 4.387122 4.500258 3.225354 4.402130 4.395711 5.200496 2.738857 3.163680 0.000000 6.029974 5.640611 6.913767 2.265200 4.428868 1.550397 3.162220 3.800049 5.197605 5.358911 3.501393 5.259307 5.229548 5.975611 3.201918 3.499284 0.965119 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1406,1.341,-.5594;2.2221,.4418,-.1626;2.9278,1.8181,-.2693;-.7154,-2.1098,-.1113;1.4977,-1.674,.1844;-2.2211,-.4416,.164;-2.2522,1.1575,-.5576;-1.4976,1.6731,-.1865;-.1087,2.5468,.4336;.7149,2.11,.1115;-3.0449,1.6369,-.2868;-.0807,2.4613,1.3944;2.2526,-1.1589,.5555;3.045,-1.638,.284;.1075,-2.5467,-.4353;.0779,-2.4603,-1.396;-2.1394,-1.3399,.5629;-2.9279,-1.817,.2763; 1.3385316 1.2925497 0.7139362 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= 342 RedAO= T EigKep= 5.17D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 364 364 364 364 364 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.879212549905 -458.890602665640 -0.011390115736 -458.890654129168 -0.000051463528 -458.890664653409 -0.000010524241 -458.890670657302 -0.000006003893 -458.890670698809 -0.000000041507 -458.890670698856 -0.000000000046 -458.890670698995 -0.000000000140 -458.890670699 8 4.572506453257e+02 -1.633407435571e+03 4.435083227519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT385.200S Fri Sep 30 02:58:41 2022 -19.12237 -19.12237 -19.12222 -19.12222 -19.12221 -19.12220 -1.02204 -1.01541 -1.01525 -1.00162 -1.00149 -0.99440 -0.53314 -0.53131 -0.52977 -0.52950 -0.52774 -0.52633 -0.42829 -0.42013 -0.41354 -0.39275 -0.38800 -0.37509 -0.32680 -0.32621 -0.32349 -0.32288 -0.31903 -0.31823 0.00645 0.04134 0.04400 0.07842 0.08027 0.08218 0.11213 0.11984 0.12121 0.12793 0.14117 0.15926 0.16411 0.16490 0.16595 0.17374 0.17412 0.18355 0.18885 0.22285 0.22679 0.23145 0.23335 0.23508 0.24653 0.26096 0.27382 0.27611 0.28650 0.29463 0.30954 0.32486 0.33651 0.35813 0.36786 0.38665 0.47763 0.48191 0.49077 0.49737 0.49892 0.50093 0.54135 0.55589 0.57000 0.57691 0.57868 0.58922 0.60645 0.60741 0.61728 0.63255 0.65286 0.67568 0.67873 0.70477 0.71553 0.73609 0.75830 0.77225 0.79899 0.80054 0.82109 0.82205 0.83039 0.83550 0.85245 0.85422 0.85443 0.87391 0.90119 0.90193 0.90768 0.92837 0.94333 0.97278 0.98216 0.99775 1.00195 1.01714 1.01980 1.02552 1.03327 1.03956 1.05281 1.06929 1.08836 1.08866 1.10030 1.10570 1.11807 1.12923 1.13372 1.14686 1.15474 1.18133 1.18426 1.19436 1.19785 1.21252 1.22772 1.26735 1.27196 1.28883 1.30321 1.32213 1.33976 1.34367 1.40694 1.41135 1.43702 1.44402 1.48226 1.49544 1.52502 1.53963 1.56026 1.56222 1.56924 1.57666 1.60949 1.62484 1.65897 1.66613 1.70286 1.73217 1.80107 1.81440 1.86213 1.88717 1.91874 1.96703 2.18686 2.20441 2.21693 2.22626 2.23947 2.25414 2.66978 2.68039 2.70375 2.71699 2.73181 2.75352 2.77877 2.78823 2.83526 2.84443 2.84457 2.86877 3.06788 3.10442 3.10626 3.13032 3.14335 3.15353 3.15691 3.16730 3.21341 3.21366 3.25571 3.27006 3.30248 3.31047 3.32789 3.32872 3.35240 3.35692 3.40231 3.40345 3.43614 3.44021 3.44325 3.46241 3.50806 3.52364 3.54866 3.57892 3.59236 3.60256 3.78191 3.79468 3.80915 3.83509 3.85394 3.86103 4.00034 4.00445 4.00727 4.01450 4.02502 4.03032 4.11866 4.13988 4.16074 4.17395 4.24132 4.25660 4.27762 4.27885 4.32162 4.33410 4.34628 4.35479 4.62847 4.63889 4.63945 4.64020 4.65047 4.65800 4.82374 4.83223 4.83956 4.84658 4.86617 4.87171 5.03872 5.05102 5.07036 5.07460 5.08317 5.09587 5.13231 5.13449 5.14169 5.15011 5.15696 5.16749 5.26228 5.27215 5.27362 5.28429 5.28485 5.29016 5.35433 5.37592 5.37677 5.39649 5.40372 5.43232 5.43305 5.44071 5.45405 5.45696 5.45850 5.47411 5.57435 5.57456 5.57785 5.58108 5.58223 5.58695 5.63787 5.66329 5.67436 5.69322 5.69478 5.69658 5.77053 5.77871 5.78448 5.85409 5.87943 5.95069 6.90119 6.93295 6.93900 6.98382 6.98730 6.98932 6.99099 7.00138 7.00517 7.05613 7.05888 7.09769 14.38377 14.38794 14.38860 14.38998 14.39152 14.39169 14.39928 14.40183 14.40446 14.40850 14.41171 14.41656 14.42373 14.42852 14.44052 14.44599 14.45648 14.46361 14.65451 14.65482 14.66159 14.66695 14.66911 14.67104 15.05734 15.06193 15.06314 15.06424 15.06611 15.06763 50.00179 50.00274 50.00377 50.01022 50.01108 50.01563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.810390 0.504386 0.303460 0.504076 0.508251 0.504411 -0.811847 0.508520 -0.795909 0.504288 0.301321 0.296160 -0.811601 0.301331 -0.795663 0.296124 -0.810342 0.303422 -0.00000 -0.0044 0.0013 0.0055 0.0071 -17.4301 -43.6869 -42.3519 0.6778 -0.2378 12.3003 17.0596 -9.1973 -7.8623 0.6778 -0.2378 12.3003 -0.0604 0.0287 -0.0210 -0.0077 -0.0287 0.0730 0.0073 -0.0031 0.0596 0.0628 -479.8982 -965.3797 -101.9947 -1.7107 1.9990 15.4273 38.4980 -1.2652 43.2944 -152.4854 -199.3158 -131.1689 21.0603 -1.4315 -2.1541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-206 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8906707 RMSD=9.990e-09 Dipole=-0.0018606,0.0007744,-0.0019585 Quadrupole=1.5063297,10.8007056,-12.3070353,-1.215132,6.1478794,-5.5088058 PG=C01 [X(H12O6)] 0 -0.3163007324 -1.9555757942 1.6821877644 0 0.3002864632 -2.0716174464 0.9212443474 0 -0.6372525931 -2.8427106018 1.8857241814 0 1.6580705237 0.9211141179 -1.1625132836 0 1.7592514483 -1.2858804384 -0.6200480536 0 -0.3010876581 2.0319366945 -0.9303224205 0 -1.3594331242 2.1385113952 0.4652176602 0 -1.7578067263 1.2483224445 0.6131107328 0 -2.3990392588 -0.359131455 0.8991753956 0 -1.6586695573 -0.9590116523 1.1541034329 0 -2.105023962 2.7231841829 0.2820248317 0 -2.741453993 -0.7182093995 0.0714698413 0 1.3613047547 -2.1762098571 -0.4722826786 0 2.1070300809 -2.7605041811 -0.2884524771 0 2.3990537776 0.3226035089 -0.9062845583 0 2.7401376978 0.6830102288 -0.0786026699 0 0.3138117442 1.9147781442 -1.6924684037 0 0.6328205152 2.8018788454 -1.899206521