Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF101 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5205,1.2777,.7746;-.7256,.9846,1.2772;-1.8029,.4687,.3247;.8225,-.179,-2.8328;-.425,2.3846,-1.4405;-1.1551,2.4995,-2.057;-1.4663,-1.3345,-.6459;-.7409,-.9583,-1.1872;-.8515,2.0767,-.6052;-1.9902,-1.8732,-1.2465;.6046,-.0432,-1.9051;.2551,.8808,-1.8356;2.5491,.1008,.037;2.9487,.9672,-.0858;1.9229,.0123,-.7099;-.2354,-2.3767,1.5794;-.7033,-2.0912,.7678;.5992,-2.7303,1.2569;.6582,.2486,2.0743;.3372,-.673,2.0344;1.3578,.2676,1.3896; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071445/Gau-5917.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071445/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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 7H2O-solo/ CONF101 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 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 -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 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 17 11 12 15 14 15 21 17 18 20 20 21 0.9851 0.9678 1.7291 1.7584 0.9626 0.9624 0.9872 1.6971 0.9802 0.9619 1.7758 1.7785 0.9903 1.7803 0.962 0.9787 1.8102 0.9794 0.962 1.854 0.9768 0.979 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 4 8 8 12 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 12 10 17 17 8 12 15 12 15 15 15 21 21 18 20 20 20 21 21 102.9379 103.4423 97.3641 104.5599 105.112 95.3766 105.8548 106.569 119.4994 119.184 106.2124 118.9307 100.6532 107.7752 100.6679 104.4664 106.6007 99.0603 104.1049 94.7612 98.7464 96.7618 103.7193 102.9804 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 7 1 5 11 7 16 13 1 7 1 5 11 7 16 13 2 8 9 12 15 17 20 21 2 8 9 12 15 17 20 21 19 11 5 11 13 16 19 19 19 11 5 11 13 16 19 19 4 1 8 2 1 2 3 5 4 1 8 2 1 2 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.6514 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 169.1895 170.7294 169.9401 171.4871 171.8944 173.513 180.0037 186.4327 176.3292 181.6233 179.1453 180.4109 182.279 189.9723 172.1843 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 17 17 17 8 8 10 10 4 4 8 8 12 12 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 19 19 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 4 12 15 18 20 18 20 14 21 14 21 14 21 2 20 2 20 2 21 2 21 167.0311 61.4984 62.7189 -42.8138 -22.2884 82.119 -122.0074 -17.6 52.4595 -72.6118 178.418 158.2294 33.1581 -75.8121 -4.9093 110.5075 -146.0208 126.0178 -118.5655 -15.0938 -36.1796 62.6966 84.3389 -176.785 74.3375 -177.4116 -144.7619 -36.511 -40.9595 67.2914 78.6158 177.5643 -29.5431 69.4053 28.7064 -75.5857 133.1233 28.8312 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|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 245 A 238 A 364 245 392.4463893114 21 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= 238 RedAO= T EigKep= 2.64D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00193 0.00251 0.00284 0.00421 0.00485 0.00572 0.00666 0.00863 0.01228 0.01372 0.01507 0.01757 0.01934 0.02393 0.02978 0.03484 0.04074 0.04185 0.04724 0.04763 0.04846 0.05194 0.05665 0.05890 0.06068 0.06323 0.06398 0.06547 0.06778 0.07027 0.07107 0.07186 0.07283 0.07831 0.08441 0.09019 0.09632 0.10726 0.11507 0.12071 0.12673 0.18877 0.47340 0.48668 0.48892 0.49314 0.49908 0.50692 0.51362 0.52559 0.54916 0.54987 0.55024 0.55063 0.55562 0.63548 -4.31271053e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85775 1.84399 3.34613 3.44980 1.82386 1.82360 1.86550 3.33355 1.85759 1.82329 3.39248 3.38814 1.86531 3.41009 1.82388 1.85463 3.44984 1.85467 1.82348 3.48604 1.85171 1.85329 1.79585 1.82391 1.70426 1.83806 1.97122 1.66462 1.85836 1.96611 2.11945 2.09888 1.86019 2.05865 1.77249 1.87985 1.73217 1.83072 1.91923 1.77675 1.83454 1.68216 1.91881 1.63599 1.76598 1.81435 3.02207 2.89650 2.98604 2.86764 3.01897 2.97651 2.96308 3.11157 3.27768 3.05921 3.20332 3.18119 3.11822 3.12944 3.19567 3.04000 -3.07972 1.21372 1.37954 -0.61020 -0.45491 1.36556 -2.19417 -0.37370 0.88488 -1.35332 3.04192 2.75870 0.52050 -1.36744 -0.28240 1.76537 -2.74010 2.16769 -2.06773 -0.29001 -0.95265 0.99442 1.32510 -3.01102 1.29776 -3.00833 -2.53040 -0.55330 -0.70585 1.27125 1.41876 3.08848 -0.51105 1.15867 0.63252 -1.12866 2.50764 0.74647 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00002 -0.00001 -0.00009 -0.00009 -0.00000 -0.00000 0.00001 0.00010 0.00001 0.00001 -0.00005 -0.00006 -0.00001 0.00002 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00005 -0.00006 0.00001 -0.00000 -0.00008 -0.00005 0.00029 0.00011 0.00034 0.00003 -0.00009 0.00003 -0.00038 0.00008 -0.00001 -0.00014 0.00006 0.00005 -0.00009 0.00013 0.00003 -0.00018 0.00004 0.00007 0.00013 0.00012 -0.00001 0.00008 0.00007 -0.00006 0.00004 0.00010 0.00015 -0.00017 0.00016 0.00017 -0.00015 -0.00013 0.00011 0.00012 0.00012 0.00014 0.00014 -0.00017 -0.00014 -0.00010 -0.00007 0.00041 -0.00010 0.00028 0.00039 -0.00011 0.00027 -0.00029 -0.00007 -0.00004 0.00008 0.00030 0.00033 -0.00064 -0.00048 -0.00025 -0.00009 0.00004 -0.00010 0.00005 -0.00009 0.00002 -0.00011 -0.00010 -0.00009 -0.00008 -0.00007 0.00034 0.00053 0.00039 0.00058 -0.00001 -0.00003 -0.00001 0.00011 0.00000 -0.00000 -0.00000 0.00009 0.00001 -0.00000 -0.00021 -0.00020 -0.00001 -0.00020 -0.00000 0.00001 0.00008 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00005 -0.00005 -0.00002 -0.00020 0.00010 -0.00000 0.00008 -0.00013 0.00004 -0.00001 -0.00004 -0.00005 -0.00001 0.00007 -0.00001 -0.00010 -0.00012 0.00001 0.00006 -0.00041 -0.00000 0.00004 0.00002 0.00009 0.00021 -0.00004 -0.00003 0.00012 -0.00007 -0.00004 -0.00007 0.00007 0.00001 0.00003 -0.00020 -0.00001 0.00003 0.00000 0.00008 -0.00051 -0.00031 -0.00054 -0.00035 0.00001 0.00003 0.00003 0.00006 0.00010 0.00016 0.00016 0.00007 0.00013 0.00013 0.00016 0.00014 0.00023 -0.00003 -0.00005 0.00003 0.00015 -0.00028 0.00011 -0.00032 0.00022 0.00009 0.00021 0.00008 0.00020 0.00007 -0.00013 -0.00012 -0.00001 -0.00000 0.00012 0.00008 0.00007 0.00004 0.00000 -0.00003 -0.00009 0.00002 -0.00000 -0.00000 0.00001 0.00019 0.00002 0.00000 -0.00025 -0.00026 -0.00002 -0.00018 0.00000 0.00001 0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00011 -0.00001 -0.00021 0.00002 -0.00006 0.00037 -0.00002 0.00038 0.00002 -0.00013 -0.00002 -0.00039 0.00015 -0.00002 -0.00024 -0.00006 0.00006 -0.00003 -0.00027 0.00002 -0.00014 0.00006 0.00016 0.00034 0.00008 -0.00004 0.00021 -0.00000 -0.00010 -0.00003 0.00017 0.00016 -0.00014 -0.00004 0.00016 -0.00012 -0.00012 0.00019 -0.00039 -0.00019 -0.00040 -0.00020 -0.00016 -0.00011 -0.00006 -0.00001 0.00051 0.00007 0.00045 0.00046 0.00002 0.00040 -0.00013 0.00007 0.00018 0.00004 0.00024 0.00036 -0.00049 -0.00077 -0.00014 -0.00041 0.00026 -0.00001 0.00026 -0.00000 0.00022 -0.00004 -0.00024 -0.00021 -0.00010 -0.00007 0.00046 0.00061 0.00046 0.00062 1.85775 1.84396 3.34604 3.44982 1.82386 1.82360 1.86550 3.33374 1.85760 1.82330 3.39223 3.38788 1.86529 3.40991 1.82388 1.85464 3.44988 1.85468 1.82348 3.48605 1.85171 1.85328 1.79588 1.82391 1.70415 1.83805 1.97101 1.66464 1.85831 1.96648 2.11943 2.09926 1.86021 2.05851 1.77247 1.87947 1.73232 1.83071 1.91899 1.77669 1.83459 1.68213 1.91853 1.63602 1.76584 1.81441 3.02224 2.89684 2.98612 2.86759 3.01917 2.97651 2.96298 3.11154 3.27785 3.05937 3.20318 3.18115 3.11839 3.12933 3.19554 3.04018 -3.08011 1.21353 1.37914 -0.61040 -0.45507 1.36545 -2.19423 -0.37372 0.88539 -1.35326 3.04237 2.75916 0.52052 -1.36704 -0.28253 1.76544 -2.73992 2.16773 -2.06749 -0.28965 -0.95314 0.99366 1.32496 -3.01143 1.29802 -3.00833 -2.53014 -0.55331 -0.70563 1.27121 1.41852 3.08827 -0.51115 1.15860 0.63297 -1.12806 2.50811 0.74708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001320 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.156555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 17 11 12 15 14 15 21 17 18 20 20 21 0.9831 0.9758 1.7707 1.8256 0.9651 0.965 0.9872 1.764 0.983 0.9648 1.7952 1.7929 0.9871 1.8045 0.9652 0.9814 1.8256 0.9815 0.9649 1.8447 0.9799 0.9807 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 4 8 8 12 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 12 10 17 17 8 12 15 12 15 15 15 21 21 18 20 20 20 21 21 102.8945 104.5021 97.6468 105.3129 112.9427 95.3757 106.4764 112.6499 121.4357 120.2572 106.5808 117.9517 101.5561 107.7076 99.2461 104.8928 109.9637 101.8004 105.1112 96.3806 109.9395 93.7355 101.183 103.9547 -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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 7 1 5 11 7 16 13 1 7 1 5 11 7 16 2 8 9 12 15 17 20 21 2 8 9 12 15 17 20 19 11 5 11 13 16 19 19 19 11 5 11 13 16 19 4 1 8 2 1 2 3 5 4 1 8 2 1 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.1521 -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 = 0.0 165.957 171.0874 164.3035 172.9741 170.5416 169.7722 178.2797 187.7975 175.2797 183.5367 182.269 178.661 179.3039 183.0982 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 17 17 17 8 8 10 10 4 4 8 8 12 12 14 14 15 15 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 19 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 4 12 15 18 20 18 20 14 21 14 21 14 21 2 20 2 20 2 21 2 -176.4551 69.5411 79.042 -34.9618 -26.0644 78.2407 -125.7166 -21.4115 50.6997 -77.5396 174.2892 158.0618 29.8224 -78.3488 -16.1801 101.1481 -156.9961 124.1996 -118.4722 -16.6164 -54.5827 56.9761 75.9226 -172.5186 74.3561 -172.3644 -144.9814 -31.7019 -40.4422 72.8373 81.2887 176.9567 -29.2813 66.3867 36.2405 -64.6676 143.6775 -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|-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) -0.0185566517 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5205,1.2777,.7746;-.7256,.9846,1.2772;-1.8029,.4687,.3247;.8225,-.1791,-2.8328;-.425,2.3846,-1.4405;-1.1551,2.4995,-2.057;-1.4663,-1.3345,-.6459;-.7409,-.9583,-1.1872;-.8515,2.0767,-.6052;-1.9902,-1.8732,-1.2465;.6046,-.0432,-1.9051;.2551,.8808,-1.8356;2.5491,.1008,.037;2.9487,.9672,-.0858;1.9229,.0123,-.7099;-.2354,-2.3767,1.5794;-.7033,-2.0912,.7678;.5992,-2.7303,1.2569;.6582,.2486,2.0743;.3372,-.673,2.0344;1.3578,.2676,1.3896; 0.000000 0.985051 0.000000 0.967848 1.527734 0.000000 4.541447 4.543395 4.157136 0.000000 2.707831 3.071923 2.947152 3.172813 0.000000 3.105492 3.687291 3.196281 3.418666 0.962431 0.000000 2.974018 3.102490 2.075341 3.369842 3.943083 4.097264 0.000000 3.075125 3.138235 2.334541 2.399848 3.367386 3.589500 0.980155 0.000000 1.729128 2.179935 2.087013 3.584992 0.987164 1.542222 3.466396 3.092255 0.000000 3.772798 4.016869 2.826361 3.646540 4.540569 4.524918 0.961903 1.549554 4.160457 0.000000 3.666250 3.598982 3.321137 0.962559 2.677668 3.095915 2.746204 1.778539 2.881557 3.242747 0.000000 3.181778 3.265324 3.012061 1.561885 1.697066 2.158226 3.047395 2.189768 2.041686 3.601847 0.990297 0.000000 4.300125 3.611557 4.377044 3.360802 4.030404 4.884640 4.318618 3.666729 3.985064 5.113627 2.752020 3.062239 0.000000 4.561804 3.918997 4.795270 3.657923 3.902025 4.803579 5.010382 4.305105 3.992734 5.814398 3.134558 3.213142 0.961957 0.000000 3.957547 3.450918 3.893660 2.398745 3.416765 4.180300 3.647596 2.875058 3.459756 4.376660 1.780308 2.191555 0.978693 1.534137 0.000000 3.956549 3.410300 3.482518 5.041452 5.641519 6.151984 2.748407 3.149894 4.998516 3.364320 4.277016 4.744981 4.033717 4.908470 3.950548 0.000000 3.466611 3.117752 2.821069 4.352912 4.998691 5.409025 1.775764 2.259807 4.390677 2.400165 3.612325 4.065585 3.989614 4.839318 3.674919 0.979430 0.000000 4.559539 3.944052 4.107577 4.825307 5.872557 6.435009 3.136090 3.302910 5.355221 3.702155 4.149510 4.766733 3.647660 4.581939 3.625215 0.962023 1.531017 0.000000 2.737717 1.758438 3.027680 4.928394 4.253234 5.042027 3.797358 3.748590 3.577851 4.748052 3.990427 3.981150 2.783531 3.229306 3.067111 2.817084 3.005909 3.089564 0.000000 2.973812 2.109661 2.967624 4.916200 4.691015 5.388082 3.297687 3.409224 3.992706 4.197807 3.998499 4.171143 3.079178 3.742394 3.242788 1.854046 2.167538 2.214818 0.976781 0.000000 3.111730 2.206177 3.341318 4.279526 3.958476 4.813999 3.832220 3.542247 3.483225 4.768743 3.393940 3.463196 1.810189 2.279723 2.189199 3.093031 3.193528 3.095229 0.979040 1.530433 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4948,-1.2531,1.6526;.0951,-.4654,1.6963;-.2038,-1.6972,.8434;-1.6961,.4745,-2.372;-2.7411,-.229,.5401;-3.2707,-.9911,.2851;.5116,-1.7335,-1.1045;-.0947,-1.0171,-1.3873;-1.9763,-.6119,1.0329;.4896,-2.3893,-1.8078;-1.1911,.3727,-1.5589;-1.8504,.1748,-.8469;.0835,2.4998,-.3654;-.6255,3.0109,.0366;-.3763,1.7964,-.8671;2.8255,-.4585,-.347;2.0512,-.9564,-.6814;2.9139,.2772,-.9605;1.2386,.8643,1.5682;1.8843,.406,.9962;.8022,1.4873,.9518; 1.2980383 0.9858015 0.9006225 -19.12994 -19.12787 -19.12378 -19.12259 -19.12128 -19.11645 -19.11089 -1.03122 -1.01933 -1.01550 -1.01470 -1.00620 -0.99981 -0.99109 -0.54846 -0.53735 -0.53120 -0.52961 -0.52743 -0.52174 -0.51847 -0.43177 -0.42325 -0.41212 -0.40231 -0.39862 -0.39488 -0.37848 -0.33071 -0.32641 -0.32461 -0.32213 -0.32015 -0.31667 -0.31217 0.00680 0.04582 0.05169 0.06172 0.07986 0.09298 0.10882 0.11332 0.11501 0.13924 0.14579 0.14926 0.15195 0.15955 0.16750 0.17310 0.18015 0.18457 0.19837 0.20579 0.20814 0.22284 0.22840 0.23296 0.24095 0.25164 0.25881 0.26167 0.27074 0.27499 0.28291 0.28595 0.28741 0.29645 0.30786 0.36690 0.37962 0.39356 0.43111 0.45248 0.46579 0.48098 0.50634 0.52265 0.53411 0.54093 0.54628 0.56202 0.56439 0.58796 0.59863 0.61141 0.63635 0.64424 0.66459 0.67538 0.91379 0.94480 0.94800 0.96909 0.96956 0.98210 0.99848 1.02513 1.02728 1.03287 1.04154 1.05323 1.05489 1.06430 1.07617 1.08598 1.09618 1.10237 1.11422 1.12244 1.16478 1.21112 1.22175 1.25436 1.26247 1.28188 1.28772 1.30927 1.31400 1.32927 1.34699 1.35728 1.38840 1.39970 1.42465 1.43078 1.45181 1.46142 1.47581 1.50441 1.51058 1.54820 1.58492 1.58930 1.60136 1.62539 1.64200 1.65717 1.68164 1.70379 1.72727 1.75586 1.77430 1.78978 1.81061 1.84789 2.02038 2.03168 2.03731 2.05199 2.06573 2.16490 2.27745 2.29323 2.32202 2.33495 2.35734 2.38207 2.41424 2.46348 2.53356 2.58972 2.60641 2.63041 2.64384 2.67640 2.70565 2.72212 2.73114 2.76534 2.78410 2.79038 2.80092 2.84044 3.05615 3.07743 3.09178 3.09994 3.11015 3.12576 3.12644 3.13298 3.13920 3.14690 3.15468 3.18232 3.19243 3.20885 3.29509 3.31140 3.31873 3.32504 3.34237 3.36824 3.38653 3.67875 3.69651 3.70777 3.71858 3.73065 3.74733 3.76816 3.90226 3.90410 3.91969 3.92982 3.93719 3.94699 3.95163 4.99641 5.01513 5.02453 5.02641 5.03446 5.05021 5.06414 5.36682 5.38418 5.39783 5.42958 5.46379 5.47322 5.48875 5.65744 5.66160 5.67179 5.68280 5.69265 5.70995 5.75341 49.87752 49.88763 49.90347 49.91659 49.92979 49.94560 49.97621 1-A. -5.5070 -1.5191 -8.9849 10.6472 -51.0891 -44.8753 -48.6975 1.7964 1.9645 6.3261 -2.8685 3.3453 -0.4769 1.7964 1.9645 6.3261 -46.8218 -10.9922 -59.3614 -23.2908 -2.5391 -33.1388 -11.1492 -5.7873 -14.0564 -2.9366 -889.6451 -490.7110 -423.8671 114.9538 21.6828 -50.0176 73.8386 18.9916 27.2469 -212.2402 -196.6853 -161.8559 -23.7697 -5.9380 -24.7175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,1.1312,.7477;-.7207,.9111,1.2876;-1.6934,.2963,.2764;.8816,-.1957,-2.9148;-.4357,2.413,-1.4331;-1.158,2.7168,-1.9964;-1.4044,-1.3366,-.6623;-.7039,-.9852,-1.2557;-.8708,2.0437,-.6276;-2.0266,-1.8126,-1.2255;.623,-.0356,-1.9989;.2537,.8792,-1.9662;2.5536,.2441,-.0168;2.944,1.1178,-.1422;1.9314,.1357,-.7681;-.3711,-2.3303,1.7055;-.738,-2.0771,.8312;.3073,-2.9888,1.5126;.7458,.2177,2.1251;.4176,-.7043,2.0757;1.4151,.2691,1.4101; 0.000000 0.983080 0.000000 0.975798 1.531917 0.000000 4.572206 4.631752 4.129939 0.000000 2.749083 3.120790 2.997409 3.276558 0.000000 3.188915 3.773119 3.363145 3.672279 0.965010 0.000000 2.844345 3.053198 1.905542 3.406079 3.948677 4.274393 0.000000 3.024249 3.172458 2.228982 2.426924 3.413329 3.802515 0.982992 0.000000 1.770694 2.230160 2.132457 3.649324 0.987178 1.552073 3.422411 3.097859 0.000000 3.581155 3.929369 2.610397 3.731772 4.519936 4.675905 0.964846 1.560510 4.070005 0.000000 3.669332 3.674620 3.263792 0.965145 2.726962 3.278279 2.754849 1.792927 2.904400 3.282708 0.000000 3.247650 3.396779 3.026597 1.565106 1.764039 2.317376 3.059349 2.213137 2.100630 3.604829 0.987080 0.000000 4.231057 3.587111 4.257395 3.374534 3.955443 4.879360 4.310560 3.695544 3.916431 5.164240 2.781033 3.081049 0.000000 4.544215 3.939222 4.728196 3.696828 3.842715 4.777139 5.020326 4.355437 3.955545 5.870993 3.188280 3.259107 0.965158 0.000000 3.891931 3.443981 3.775713 2.412590 3.351339 4.208910 3.647837 2.905016 3.393103 4.435258 1.804542 2.191597 0.981426 1.543251 0.000000 3.768505 3.286816 3.269509 5.241559 5.688025 6.308395 2.767991 3.269385 4.982502 3.405849 4.469518 4.916639 4.260039 5.127745 4.183507 0.000000 3.301444 3.022832 2.617874 4.493914 5.037712 5.581391 1.795225 2.355476 4.373395 2.441414 3.745514 4.189096 4.115972 4.971097 3.818335 0.981450 0.000000 4.568373 4.039315 4.040100 5.266229 6.197391 6.856571 3.223281 3.563711 5.594143 3.785187 4.599034 5.202525 4.223295 5.153106 4.195409 0.964946 1.545361 0.000000 2.798239 1.825556 3.061616 5.058640 4.344590 5.182243 3.848225 3.870126 3.677635 4.799478 4.133530 4.173512 2.802910 3.283704 3.127714 2.813500 3.023523 3.293767 0.000000 2.975988 2.127419 2.948681 5.037773 4.770375 5.546805 3.349048 3.526255 4.064368 4.254471 4.134153 4.344086 3.136929 3.823832 3.329284 1.844734 2.183737 2.355477 0.979883 0.000000 3.122688 2.233588 3.308917 4.382423 4.013154 4.920954 3.850053 3.629007 3.539380 4.808908 3.513035 3.622225 1.825576 2.338250 2.242482 3.167762 3.236569 3.442581 0.980717 1.544497 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1881,-1.1343,1.6773;.3087,-.286,1.6757;.0845,-1.5479,.8365;-1.927,.1232,-2.36;-2.6808,-.3924,.7866;-3.2569,-1.1662,.8108;.5745,-1.7423,-.9946;-.1254,-1.1483,-1.3463;-1.8324,-.686,1.1972;.5485,-2.5435,-1.5315;-1.3863,.1082,-1.5607;-1.9965,-.0942,-.8117;-.2895,2.458,-.5559;-1.018,2.9431,-.1491;-.7088,1.6723,-.9683;2.8912,-.3689,-.3558;2.1159,-.8799,-.6735;3.1917,.1348,-1.1221;1.3181,1.2035,1.3672;1.9554,.7308,.7923;.748,1.6923,.7364; 1.3018679 0.9649314 0.8726150 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -2.16661059e+00 -5.97666073e-01 -3.53495050e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000972828 0.002531752 0.000985436 0.001043135 -0.000339411 0.001271997 -0.001220269 -0.003751224 -0.001829223 0.000718918 -0.000863565 -0.002467208 0.001978122 0.001420184 -0.000011649 -0.002079430 0.001410543 -0.002441999 -0.001166467 0.001409986 0.003493046 0.002006581 0.001253059 -0.001624278 -0.000533969 -0.000313018 0.001486039 -0.001847607 -0.001759636 -0.001696178 0.000217900 -0.001449849 0.001824424 0.000035659 0.000635281 -0.000427576 0.000971305 -0.001881939 0.002510411 0.002022541 0.002850692 -0.000198350 -0.002130818 -0.000259697 -0.002516556 -0.000909735 0.000361085 0.003021537 -0.001956422 0.001213849 -0.002321931 0.002986201 -0.002214528 -0.000278616 -0.000261116 0.001999530 0.002031884 -0.000995771 -0.002580823 0.000415521 0.002094069 0.000327728 -0.001226732 0.003751224 0.001728023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360667473245 -535.360667994544 -0.000000521299 -535.360667996127 -0.000000001583 -535.360668000243 -0.000000004116 -535.360668000369 -0.000000000126 -535.360668000386 -0.000000000018 -535.360668000 6 5.335121299218e+02 -2.045092290844e+03 5.866536655827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT5141.300S Mon Apr 24 16:50:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.728650 0.396462 0.328727 0.342676 -0.756378 0.320384 -0.738362 0.386952 0.427349 0.347301 -0.749920 0.434486 -0.723119 0.310692 0.405430 -0.718117 0.418124 0.306769 -0.794127 0.377084 0.406236 -0.00000 -19.13290 -19.13086 -19.12364 -19.12330 -19.12256 -19.11413 -19.10981 -1.03010 -1.01869 -1.01306 -1.01206 -1.00601 -0.99857 -0.98892 -0.55021 -0.53921 -0.53231 -0.53060 -0.52607 -0.51956 -0.51691 -0.43197 -0.42226 -0.40901 -0.40296 -0.39459 -0.39156 -0.37583 -0.33225 -0.32794 -0.32468 -0.32242 -0.32082 -0.31565 -0.31100 0.00688 0.04480 0.05199 0.06087 0.07929 0.09243 0.10905 0.11409 0.11594 0.13667 0.14360 0.14872 0.15144 0.15857 0.16639 0.17040 0.17763 0.18565 0.19784 0.20459 0.21129 0.21600 0.22802 0.22923 0.23979 0.25115 0.25944 0.26223 0.26879 0.27744 0.27894 0.28161 0.28593 0.29023 0.31524 0.34587 0.37258 0.39254 0.42763 0.44526 0.45864 0.47906 0.49616 0.51182 0.53107 0.54338 0.54688 0.56181 0.56744 0.59036 0.59569 0.60650 0.62363 0.64129 0.65263 0.66668 0.92298 0.94763 0.95527 0.96496 0.98641 0.99190 1.00153 1.02156 1.02818 1.03418 1.04139 1.05134 1.05566 1.06030 1.07840 1.08003 1.10227 1.10493 1.10629 1.12305 1.14520 1.21045 1.23083 1.25789 1.26112 1.27207 1.27693 1.28966 1.31097 1.32025 1.34666 1.35022 1.37456 1.40009 1.41273 1.42947 1.43603 1.44897 1.47871 1.48409 1.51139 1.55971 1.58863 1.59795 1.60889 1.61191 1.62678 1.65381 1.66668 1.69977 1.73494 1.75923 1.77376 1.78731 1.79910 1.84131 2.02075 2.02961 2.03229 2.04894 2.05573 2.21796 2.26235 2.28468 2.29670 2.31752 2.34519 2.37100 2.38522 2.43662 2.52715 2.57557 2.58312 2.58729 2.60385 2.67465 2.68557 2.71045 2.71605 2.74050 2.75972 2.77439 2.79641 2.82390 3.05609 3.07698 3.08996 3.09756 3.10409 3.11279 3.12363 3.13291 3.13694 3.14647 3.15076 3.17784 3.18745 3.20819 3.28823 3.30181 3.30910 3.31686 3.33709 3.35723 3.38771 3.67784 3.69592 3.70698 3.71472 3.72900 3.73698 3.76753 3.89920 3.90103 3.91324 3.92365 3.92580 3.93483 3.94328 4.99365 5.00867 5.00992 5.02343 5.03768 5.04783 5.05961 5.34645 5.37341 5.39115 5.42609 5.44985 5.45853 5.48676 5.64100 5.65227 5.66716 5.67268 5.68743 5.71968 5.73841 49.86990 49.87813 49.89784 49.90495 49.93216 49.93330 49.96597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.736974 0.383738 0.343011 0.347895 -0.750112 0.325299 -0.731852 0.385894 0.416416 0.351139 -0.724875 0.408562 -0.712547 0.310252 0.391894 -0.727585 0.409961 0.314395 -0.803874 0.392064 0.407301 -0.00000 -2.22039696e+00 -1.26305385e+00 -3.43789354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6437 -3.2104 -8.7383 10.8864 -44.9726 -44.2927 -48.9794 1.3965 -2.0766 5.8122 1.1090 1.7888 -2.8978 1.3965 -2.0766 5.8122 -43.5309 -23.8538 -53.0629 -26.4111 -6.0145 -37.0351 -12.0426 -10.3236 -14.1245 -0.4408 -840.0558 -483.9380 -417.3531 105.3419 -29.0428 -50.9796 69.1725 17.5863 26.0516 -205.6554 -175.9523 -173.9232 -33.7375 -22.1927 -11.9943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.360668 5.073E-9 1.019E-5 -1.3331172,1.6488027,-0.3156855,2.3220866,4.2325216,-0.27576 C01 [X(H14O7)] -0.1683339 -0.9733813 -4.1675859 0.000015464 -0.000025170 -0.000006473 -0.000023024 0.000010977 -0.000010626 0.000000483 0.000019404 0.000005753 0.000008273 0.000000462 0.000002777 -0.000004586 -0.000007320 0.000002548 -0.000004204 -0.000014761 -0.000008629 0.000024961 -0.000006259 0.000013678 -0.000002201 0.000007828 -0.000002686 -0.000008875 0.000008419 -0.000011375 0.000005202 -0.000008983 0.000012513 -0.000012245 -0.000012377 0.000008096 0.000003720 -0.000014011 -0.000016034 0.000012224 0.000001721 -0.000004245 -0.000006178 0.000003413 -0.000002015 -0.000013825 -0.000001608 -0.000008214 -0.000003772 0.000011251 0.000006183 -0.000013616 -0.000005448 -0.000000913 0.000010100 0.000014888 0.000011219 0.000012362 0.000004388 0.000001592 0.000005530 0.000004637 0.000004543 -0.000005791 0.000008549 0.000002309 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,1.1312,.7477;-.7207,.9111,1.2876;-1.6934,.2963,.2764;.8816,-.1957,-2.9148;-.4357,2.413,-1.4331;-1.158,2.7168,-1.9964;-1.4044,-1.3366,-.6623;-.7039,-.9852,-1.2557;-.8708,2.0437,-.6276;-2.0266,-1.8126,-1.2255;.623,-.0356,-1.9989;.2537,.8792,-1.9662;2.5536,.2441,-.0168;2.944,1.1178,-.1422;1.9314,.1357,-.7681;-.3711,-2.3303,1.7055;-.738,-2.0771,.8312;.3073,-2.9888,1.5126;.7458,.2177,2.1251;.4176,-.7043,2.0757;1.4151,.2691,1.4101; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF101 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,1.1312,.7477;-.7207,.9111,1.2876;-1.6934,.2963,.2764;.8816,-.1957,-2.9148;-.4357,2.413,-1.4331;-1.158,2.7168,-1.9964;-1.4044,-1.3366,-.6623;-.7039,-.9852,-1.2557;-.8708,2.0437,-.6276;-2.0266,-1.8126,-1.2255;.623,-.0356,-1.9989;.2537,.8792,-1.9662;2.5536,.2441,-.0168;2.944,1.1178,-.1422;1.9314,.1357,-.7681;-.3711,-2.3303,1.7055;-.738,-2.0771,.8312;.3073,-2.9888,1.5126;.7458,.2177,2.1251;.4176,-.7043,2.0757;1.4151,.2691,1.4101; Optimization 7H2O-solo/ CONF101 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF101/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 7 7 7 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 8 10 17 11 12 15 14 15 21 17 18 20 20 21 0.9831 0.9758 1.7707 1.8256 0.9651 0.965 0.9872 1.764 0.983 0.9648 1.7952 1.7929 0.9871 1.8045 0.9652 0.9814 1.8256 0.9815 0.9649 1.8447 0.9799 0.9807 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 9 8 8 10 4 4 4 8 8 12 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 12 10 17 17 8 12 15 12 15 15 15 21 21 18 20 20 20 21 21 102.8945 104.5021 97.6468 105.3129 112.9427 95.3757 106.4764 112.6499 121.4357 120.2572 106.5808 117.9517 101.5561 107.7076 99.2461 104.8928 109.9637 101.8004 105.1112 96.3806 109.9395 93.7355 101.183 103.9547 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 7 1 5 11 7 16 13 1 7 1 5 11 7 16 13 2 8 9 12 15 17 20 21 2 8 9 12 15 17 20 21 19 11 5 11 13 16 19 19 19 11 5 11 13 16 19 19 4 1 8 2 1 2 3 5 4 1 8 2 1 2 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.1521 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 165.957 171.0874 164.3035 172.9741 170.5416 169.7722 178.2797 187.7975 175.2797 183.5367 182.269 178.661 179.3039 183.0982 174.1791 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 9 9 6 6 6 9 9 9 10 10 10 17 17 17 8 8 10 10 4 4 8 8 12 12 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 19 19 19 19 19 19 19 19 6 12 6 12 20 21 20 21 4 8 15 4 8 15 4 12 15 4 12 15 18 20 18 20 14 21 14 21 14 21 2 20 2 20 2 21 2 21 -176.4551 69.5411 79.042 -34.9618 -26.0644 78.2407 -125.7166 -21.4115 50.6997 -77.5396 174.2892 158.0618 29.8224 -78.3488 -16.1801 101.1481 -156.9961 124.1996 -118.4722 -16.6164 -54.5827 56.9761 75.9226 -172.5186 74.3561 -172.3644 -144.9814 -31.7019 -40.4422 72.8373 81.2887 176.9567 -29.2813 66.3867 36.2405 -64.6676 143.6775 42.7694 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|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. 0.00051 0.00059 0.00076 0.00093 0.00199 0.00241 0.00275 0.00325 0.00473 0.00478 0.00546 0.00593 0.00666 0.00722 0.00874 0.00974 0.01006 0.01027 0.01167 0.01226 0.01249 0.01305 0.01365 0.01432 0.01490 0.01531 0.01590 0.01658 0.01705 0.01754 0.01863 0.01981 0.02148 0.02776 0.03935 0.04594 0.05324 0.05545 0.06374 0.06484 0.07294 0.08049 0.11043 0.42255 0.43725 0.44278 0.44489 0.45107 0.45959 0.46337 0.46709 0.47164 0.52666 0.52696 0.52707 0.52745 0.52816 Angle between quadratic step and forces= 64.29 degrees. 1 2 3 0.00211687 0.00000276 0.00000000 0.00000222 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85775 1.84399 3.34613 3.44980 1.82386 1.82360 1.86550 3.33355 1.85759 1.82329 3.39248 3.38814 1.86531 3.41009 1.82388 1.85463 3.44984 1.85467 1.82348 3.48604 1.85171 1.85329 1.79585 1.82391 1.70426 1.83806 1.97122 1.66462 1.85836 1.96611 2.11945 2.09888 1.86019 2.05865 1.77249 1.87985 1.73217 1.83072 1.91923 1.77675 1.83454 1.68216 1.91881 1.63599 1.76598 1.81435 3.02207 2.89650 2.98604 2.86764 3.01897 2.97651 2.96308 3.11157 3.27768 3.05921 3.20332 3.18119 3.11822 3.12944 3.19567 3.04000 -3.07972 1.21372 1.37954 -0.61020 -0.45491 1.36556 -2.19417 -0.37370 0.88488 -1.35332 3.04192 2.75870 0.52050 -1.36744 -0.28240 1.76537 -2.74010 2.16769 -2.06773 -0.29001 -0.95265 0.99442 1.32510 -3.01102 1.29776 -3.00833 -2.53040 -0.55330 -0.70585 1.27125 1.41876 3.08848 -0.51105 1.15867 0.63252 -1.12866 2.50764 0.74647 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00003 0.00018 0.00136 -0.00000 0.00000 -0.00003 0.00030 -0.00001 -0.00001 -0.00103 -0.00053 -0.00002 -0.00114 -0.00001 0.00009 0.00019 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00006 0.00139 -0.00031 -0.00016 -0.00168 0.00009 0.00004 0.00280 -0.00086 0.00222 0.00001 -0.00142 0.00021 -0.00218 0.00158 -0.00004 -0.00102 0.00048 -0.00005 0.00018 -0.00217 -0.00083 -0.00070 -0.00004 -0.00019 -0.00023 -0.00035 0.00004 0.00139 0.00019 -0.00007 -0.00007 0.00070 -0.00031 -0.00066 -0.00094 -0.00006 0.00015 0.00044 0.00022 -0.00244 -0.00053 -0.00262 -0.00071 -0.00146 -0.00173 -0.00127 -0.00154 0.00430 0.00173 0.00372 0.00376 0.00119 0.00319 -0.00212 -0.00066 0.00060 -0.00038 0.00108 0.00234 0.00065 -0.00161 0.00306 0.00080 -0.00056 -0.00118 -0.00149 -0.00211 -0.00107 -0.00169 0.00207 0.00107 0.00221 0.00121 0.00129 0.00217 0.00088 0.00176 -0.00012 -0.00003 0.00018 0.00136 -0.00000 0.00000 -0.00003 0.00030 -0.00001 -0.00001 -0.00102 -0.00053 -0.00002 -0.00114 -0.00001 0.00009 0.00019 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00006 0.00139 -0.00031 -0.00016 -0.00169 0.00008 0.00004 0.00280 -0.00086 0.00222 0.00001 -0.00142 0.00021 -0.00218 0.00158 -0.00004 -0.00102 0.00048 -0.00005 0.00018 -0.00217 -0.00083 -0.00070 -0.00004 -0.00019 -0.00023 -0.00035 0.00004 0.00139 0.00019 -0.00007 -0.00007 0.00070 -0.00031 -0.00066 -0.00094 -0.00006 0.00015 0.00044 0.00022 -0.00244 -0.00053 -0.00262 -0.00071 -0.00146 -0.00173 -0.00127 -0.00154 0.00430 0.00173 0.00372 0.00376 0.00120 0.00319 -0.00212 -0.00066 0.00060 -0.00038 0.00108 0.00234 0.00065 -0.00161 0.00305 0.00079 -0.00056 -0.00118 -0.00149 -0.00211 -0.00107 -0.00169 0.00207 0.00107 0.00221 0.00121 0.00129 0.00217 0.00088 0.00176 1.85763 1.84396 3.34630 3.45117 1.82386 1.82361 1.86546 3.33385 1.85758 1.82329 3.39146 3.38761 1.86529 3.40895 1.82388 1.85472 3.45003 1.85471 1.82348 3.48600 1.85172 1.85328 1.79591 1.82530 1.70394 1.83790 1.96954 1.66470 1.85840 1.96891 2.11859 2.10110 1.86019 2.05722 1.77270 1.87767 1.73375 1.83068 1.91821 1.77723 1.83448 1.68234 1.91664 1.63516 1.76528 1.81431 3.02189 2.89627 2.98569 2.86768 3.02036 2.97670 2.96302 3.11150 3.27839 3.05890 3.20266 3.18025 3.11816 3.12960 3.19611 3.04022 -3.08216 1.21319 1.37693 -0.61091 -0.45637 1.36382 -2.19544 -0.37524 0.88917 -1.35159 3.04564 2.76246 0.52169 -1.36426 -0.28452 1.76471 -2.73950 2.16731 -2.06665 -0.28767 -0.95200 0.99281 1.32815 -3.01022 1.29720 -3.00951 -2.53189 -0.55541 -0.70692 1.26956 1.42082 3.08955 -0.50885 1.15987 0.63380 -1.12650 2.50853 0.74823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.007770 0.002116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551131e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.5753057988 21 21 21 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) -0.0181294379 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983080 0.000000 0.975798 1.531917 0.000000 4.572206 4.631752 4.129939 0.000000 2.749083 3.120790 2.997409 3.276558 0.000000 3.188915 3.773119 3.363145 3.672279 0.965010 0.000000 2.844345 3.053198 1.905542 3.406079 3.948677 4.274393 0.000000 3.024249 3.172458 2.228982 2.426924 3.413329 3.802515 0.982992 0.000000 1.770694 2.230160 2.132457 3.649324 0.987178 1.552073 3.422411 3.097859 0.000000 3.581155 3.929369 2.610397 3.731772 4.519936 4.675905 0.964846 1.560510 4.070005 0.000000 3.669332 3.674620 3.263792 0.965145 2.726962 3.278279 2.754849 1.792927 2.904400 3.282708 0.000000 3.247650 3.396779 3.026597 1.565106 1.764039 2.317376 3.059349 2.213137 2.100630 3.604829 0.987080 0.000000 4.231057 3.587111 4.257395 3.374534 3.955443 4.879360 4.310560 3.695544 3.916431 5.164240 2.781033 3.081049 0.000000 4.544215 3.939222 4.728196 3.696828 3.842715 4.777139 5.020326 4.355437 3.955545 5.870993 3.188280 3.259107 0.965158 0.000000 3.891931 3.443981 3.775713 2.412590 3.351339 4.208910 3.647837 2.905016 3.393103 4.435258 1.804542 2.191597 0.981426 1.543251 0.000000 3.768505 3.286816 3.269509 5.241559 5.688025 6.308395 2.767991 3.269385 4.982502 3.405849 4.469518 4.916639 4.260039 5.127745 4.183507 0.000000 3.301444 3.022832 2.617874 4.493914 5.037712 5.581391 1.795225 2.355476 4.373395 2.441414 3.745514 4.189096 4.115972 4.971097 3.818335 0.981450 0.000000 4.568373 4.039315 4.040100 5.266229 6.197391 6.856571 3.223281 3.563711 5.594143 3.785187 4.599034 5.202525 4.223295 5.153106 4.195409 0.964946 1.545361 0.000000 2.798239 1.825556 3.061616 5.058640 4.344590 5.182243 3.848225 3.870126 3.677635 4.799478 4.133530 4.173512 2.802910 3.283704 3.127714 2.813500 3.023523 3.293767 0.000000 2.975988 2.127419 2.948681 5.037773 4.770375 5.546805 3.349048 3.526255 4.064368 4.254471 4.134153 4.344086 3.136929 3.823832 3.329284 1.844734 2.183737 2.355477 0.979883 0.000000 3.122688 2.233588 3.308917 4.382423 4.013154 4.920954 3.850053 3.629007 3.539380 4.808908 3.513035 3.622225 1.825576 2.338250 2.242482 3.167762 3.236569 3.442581 0.980717 1.544497 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1881,-1.1343,1.6773;.3087,-.286,1.6757;.0845,-1.5479,.8365;-1.927,.1232,-2.36;-2.6808,-.3924,.7866;-3.2569,-1.1662,.8108;.5745,-1.7423,-.9946;-.1254,-1.1483,-1.3463;-1.8324,-.686,1.1972;.5485,-2.5435,-1.5315;-1.3863,.1082,-1.5607;-1.9965,-.0942,-.8117;-.2895,2.458,-.5559;-1.018,2.9431,-.1491;-.7088,1.6723,-.9683;2.8912,-.3689,-.3558;2.1159,-.8799,-.6735;3.1917,.1348,-1.1221;1.3181,1.2035,1.3672;1.9554,.7308,.7923;.748,1.6923,.7364; 1.3018679 0.9649314 0.8726150 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= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360668000384 -535.360668000 1 5.335121283436e+02 -2.045092273612e+03 5.866536499291e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D+01 1.12D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.12D+00 1.67D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.19D-02 1.51D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.91D-05 6.37D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.68D-08 2.73D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.13D-11 8.34D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.52D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.637 0.186 76.048 0.122 0.763 74.469 71.881 0.320 70.821 0.243 1.178 69.358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1852.800S Mon Apr 24 16:54:13 2023 -19.13290 -19.13086 -19.12364 -19.12330 -19.12256 -19.11413 -19.10981 -1.03010 -1.01869 -1.01306 -1.01206 -1.00601 -0.99857 -0.98892 -0.55021 -0.53921 -0.53231 -0.53060 -0.52607 -0.51956 -0.51691 -0.43197 -0.42226 -0.40901 -0.40296 -0.39459 -0.39156 -0.37583 -0.33225 -0.32794 -0.32468 -0.32242 -0.32082 -0.31565 -0.31100 0.00688 0.04480 0.05199 0.06087 0.07929 0.09243 0.10905 0.11409 0.11594 0.13667 0.14360 0.14872 0.15144 0.15857 0.16639 0.17040 0.17763 0.18565 0.19784 0.20459 0.21129 0.21600 0.22802 0.22923 0.23979 0.25115 0.25944 0.26223 0.26879 0.27744 0.27894 0.28161 0.28593 0.29023 0.31524 0.34587 0.37258 0.39254 0.42763 0.44526 0.45864 0.47906 0.49616 0.51182 0.53107 0.54338 0.54688 0.56181 0.56744 0.59036 0.59569 0.60650 0.62363 0.64129 0.65263 0.66668 0.92298 0.94763 0.95527 0.96496 0.98641 0.99190 1.00153 1.02156 1.02818 1.03418 1.04139 1.05134 1.05566 1.06030 1.07840 1.08003 1.10227 1.10493 1.10629 1.12305 1.14520 1.21045 1.23083 1.25789 1.26112 1.27207 1.27693 1.28966 1.31097 1.32025 1.34666 1.35022 1.37456 1.40009 1.41273 1.42947 1.43603 1.44897 1.47871 1.48409 1.51139 1.55971 1.58863 1.59795 1.60889 1.61191 1.62678 1.65381 1.66668 1.69977 1.73494 1.75923 1.77376 1.78731 1.79910 1.84131 2.02075 2.02961 2.03229 2.04894 2.05573 2.21796 2.26235 2.28468 2.29670 2.31752 2.34519 2.37100 2.38522 2.43662 2.52715 2.57557 2.58312 2.58729 2.60385 2.67465 2.68557 2.71045 2.71605 2.74050 2.75972 2.77439 2.79641 2.82390 3.05609 3.07698 3.08996 3.09756 3.10409 3.11279 3.12363 3.13291 3.13694 3.14647 3.15076 3.17784 3.18745 3.20819 3.28823 3.30181 3.30910 3.31686 3.33709 3.35723 3.38771 3.67784 3.69592 3.70698 3.71472 3.72900 3.73698 3.76753 3.89920 3.90103 3.91324 3.92365 3.92580 3.93483 3.94328 4.99365 5.00867 5.00992 5.02343 5.03768 5.04783 5.05961 5.34645 5.37341 5.39115 5.42609 5.44985 5.45853 5.48676 5.64100 5.65227 5.66716 5.67268 5.68743 5.71968 5.73841 49.86990 49.87813 49.89784 49.90495 49.93216 49.93330 49.96597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.736974 0.383738 0.343011 0.347895 -0.750112 0.325299 -0.731852 0.385894 0.416416 0.351138 -0.724875 0.408562 -0.712547 0.310252 0.391894 -0.727585 0.409961 0.314395 -0.803874 0.392064 0.407301 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.010225 -0.008397 0.005180 0.031581 -0.010400 -0.003229 -0.004509 0.00000 -2.22039681e+00 -1.26305376e+00 -3.43789359e+00 7.76368834e+01 1.85633374e-01 7.60480929e+01 1.21924106e-01 7.62592889e-01 7.44691829e+01 -14.3148 -8.8642 0.0008 0.0010 0.0011 12.8163 33.7509 40.6315 45.1191 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 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0034 40.0619 45.0345 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,1.1312,.7477;-.7207,.9111,1.2876;-1.6934,.2963,.2764;.8816,-.1957,-2.9148;-.4357,2.413,-1.4331;-1.158,2.7168,-1.9964;-1.4044,-1.3366,-.6623;-.7039,-.9852,-1.2557;-.8708,2.0437,-.6276;-2.0266,-1.8126,-1.2255;.623,-.0356,-1.9989;.2537,.8792,-1.9662;2.5536,.2441,-.0168;2.944,1.1178,-.1422;1.9314,.1357,-.7681;-.3711,-2.3303,1.7055;-.738,-2.0771,.8312;.3073,-2.9888,1.5126;.7458,.2177,2.1251;.4176,-.7043,2.0757;1.4151,.2691,1.4101; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,1.1312,.7477;-.7207,.9111,1.2876;-1.6934,.2963,.2764;.8816,-.1957,-2.9148;-.4357,2.413,-1.4331;-1.158,2.7168,-1.9964;-1.4044,-1.3366,-.6623;-.7039,-.9852,-1.2557;-.8708,2.0437,-.6276;-2.0266,-1.8126,-1.2255;.623,-.0356,-1.9989;.2537,.8792,-1.9662;2.5536,.2441,-.0168;2.944,1.1178,-.1422;1.9314,.1357,-.7681;-.3711,-2.3303,1.7055;-.738,-2.0771,.8312;.3073,-2.9888,1.5126;.7458,.2177,2.1251;.4176,-.7043,2.0757;1.4151,.2691,1.4101; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF101 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.5753057988 21 21 21 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) -0.0181294379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983080 0.000000 0.975798 1.531917 0.000000 4.572206 4.631752 4.129939 0.000000 2.749083 3.120790 2.997409 3.276558 0.000000 3.188915 3.773119 3.363145 3.672279 0.965010 0.000000 2.844345 3.053198 1.905542 3.406079 3.948677 4.274393 0.000000 3.024249 3.172458 2.228982 2.426924 3.413329 3.802515 0.982992 0.000000 1.770694 2.230160 2.132457 3.649324 0.987178 1.552073 3.422411 3.097859 0.000000 3.581155 3.929369 2.610397 3.731772 4.519936 4.675905 0.964846 1.560510 4.070005 0.000000 3.669332 3.674620 3.263792 0.965145 2.726962 3.278279 2.754849 1.792927 2.904400 3.282708 0.000000 3.247650 3.396779 3.026597 1.565106 1.764039 2.317376 3.059349 2.213137 2.100630 3.604829 0.987080 0.000000 4.231057 3.587111 4.257395 3.374534 3.955443 4.879360 4.310560 3.695544 3.916431 5.164240 2.781033 3.081049 0.000000 4.544215 3.939222 4.728196 3.696828 3.842715 4.777139 5.020326 4.355437 3.955545 5.870993 3.188280 3.259107 0.965158 0.000000 3.891931 3.443981 3.775713 2.412590 3.351339 4.208910 3.647837 2.905016 3.393103 4.435258 1.804542 2.191597 0.981426 1.543251 0.000000 3.768505 3.286816 3.269509 5.241559 5.688025 6.308395 2.767991 3.269385 4.982502 3.405849 4.469518 4.916639 4.260039 5.127745 4.183507 0.000000 3.301444 3.022832 2.617874 4.493914 5.037712 5.581391 1.795225 2.355476 4.373395 2.441414 3.745514 4.189096 4.115972 4.971097 3.818335 0.981450 0.000000 4.568373 4.039315 4.040100 5.266229 6.197391 6.856571 3.223281 3.563711 5.594143 3.785187 4.599034 5.202525 4.223295 5.153106 4.195409 0.964946 1.545361 0.000000 2.798239 1.825556 3.061616 5.058640 4.344590 5.182243 3.848225 3.870126 3.677635 4.799478 4.133530 4.173512 2.802910 3.283704 3.127714 2.813500 3.023523 3.293767 0.000000 2.975988 2.127419 2.948681 5.037773 4.770375 5.546805 3.349048 3.526255 4.064368 4.254471 4.134153 4.344086 3.136929 3.823832 3.329284 1.844734 2.183737 2.355477 0.979883 0.000000 3.122688 2.233588 3.308917 4.382423 4.013154 4.920954 3.850053 3.629007 3.539380 4.808908 3.513035 3.622225 1.825576 2.338250 2.242482 3.167762 3.236569 3.442581 0.980717 1.544497 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1881,-1.1343,1.6773;.3087,-.286,1.6757;.0845,-1.5479,.8365;-1.927,.1232,-2.36;-2.6808,-.3924,.7866;-3.2569,-1.1662,.8108;.5745,-1.7423,-.9946;-.1254,-1.1483,-1.3463;-1.8324,-.686,1.1972;.5485,-2.5435,-1.5315;-1.3863,.1082,-1.5607;-1.9965,-.0942,-.8117;-.2895,2.458,-.5559;-1.018,2.9431,-.1491;-.7088,1.6723,-.9683;2.8912,-.3689,-.3558;2.1159,-.8799,-.6735;3.1917,.1348,-1.1221;1.3181,1.2035,1.3672;1.9554,.7308,.7923;.748,1.6923,.7364; 1.3018679 0.9649314 0.8726150 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= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360668000384 -535.360668000 1 5.335121306556e+02 -2.045092274178e+03 5.866536481828e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT42.200S Mon Apr 24 16:54:18 2023 -19.13290 -19.13086 -19.12364 -19.12330 -19.12256 -19.11413 -19.10981 -1.03010 -1.01869 -1.01306 -1.01206 -1.00601 -0.99857 -0.98892 -0.55021 -0.53921 -0.53231 -0.53060 -0.52607 -0.51956 -0.51691 -0.43197 -0.42226 -0.40901 -0.40296 -0.39459 -0.39156 -0.37583 -0.33225 -0.32794 -0.32468 -0.32242 -0.32082 -0.31565 -0.31100 0.00688 0.04480 0.05199 0.06087 0.07929 0.09243 0.10905 0.11409 0.11594 0.13667 0.14360 0.14872 0.15144 0.15857 0.16639 0.17040 0.17763 0.18565 0.19784 0.20459 0.21129 0.21600 0.22802 0.22923 0.23979 0.25115 0.25944 0.26223 0.26879 0.27744 0.27894 0.28161 0.28593 0.29023 0.31524 0.34587 0.37258 0.39254 0.42763 0.44526 0.45864 0.47906 0.49616 0.51182 0.53107 0.54338 0.54688 0.56181 0.56744 0.59036 0.59569 0.60650 0.62363 0.64129 0.65263 0.66668 0.92298 0.94763 0.95527 0.96496 0.98641 0.99190 1.00153 1.02156 1.02818 1.03418 1.04139 1.05134 1.05566 1.06030 1.07840 1.08003 1.10227 1.10493 1.10629 1.12305 1.14520 1.21045 1.23083 1.25789 1.26112 1.27207 1.27693 1.28966 1.31097 1.32025 1.34666 1.35022 1.37456 1.40009 1.41273 1.42947 1.43603 1.44897 1.47871 1.48409 1.51139 1.55971 1.58863 1.59795 1.60889 1.61191 1.62678 1.65381 1.66668 1.69977 1.73494 1.75923 1.77376 1.78731 1.79910 1.84131 2.02075 2.02961 2.03229 2.04894 2.05573 2.21796 2.26235 2.28468 2.29670 2.31752 2.34519 2.37100 2.38522 2.43662 2.52715 2.57557 2.58312 2.58729 2.60385 2.67465 2.68557 2.71045 2.71605 2.74050 2.75972 2.77439 2.79641 2.82390 3.05609 3.07698 3.08996 3.09756 3.10409 3.11279 3.12363 3.13291 3.13694 3.14647 3.15076 3.17784 3.18745 3.20819 3.28823 3.30181 3.30910 3.31686 3.33709 3.35723 3.38771 3.67784 3.69592 3.70698 3.71472 3.72900 3.73698 3.76753 3.89920 3.90103 3.91324 3.92365 3.92580 3.93483 3.94328 4.99365 5.00867 5.00992 5.02343 5.03768 5.04783 5.05961 5.34645 5.37341 5.39115 5.42609 5.44985 5.45853 5.48676 5.64100 5.65227 5.66716 5.67268 5.68743 5.71968 5.73841 49.86990 49.87813 49.89784 49.90495 49.93216 49.93330 49.96597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.736974 0.383738 0.343011 0.347895 -0.750112 0.325299 -0.731852 0.385894 0.416416 0.351139 -0.724875 0.408562 -0.712547 0.310252 0.391894 -0.727585 0.409961 0.314395 -0.803874 0.392064 0.407301 -0.00000 -5.6437 -3.2104 -8.7383 10.8864 -44.9726 -44.2927 -48.9794 1.3965 -2.0766 5.8122 1.1090 1.7888 -2.8978 1.3965 -2.0766 5.8122 -43.5309 -23.8538 -53.0629 -26.4111 -6.0145 -37.0351 -12.0426 -10.3236 -14.1245 -0.4408 -840.0558 -483.9380 -417.3531 105.3419 -29.0428 -50.9796 69.1725 17.5863 26.0516 -205.6554 -175.9523 -173.9232 -33.7375 -22.1927 -11.9943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF101water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.360668 RMSD=8.730e-10 Dipole=-0.168334,-0.9733812,-4.1675859 Quadrupole=-1.3331173,1.6488026,-0.3156853,2.3220864,4.2325215,-0.27576 PG=C01 [X(H14O7)] 0 -1.5121738305 1.1312388383 0.7476996639 0 -0.7207067916 0.9110530921 1.2876477178 0 -1.6933867569 0.2962624451 0.2763640039 0 0.8816185033 -0.1956582569 -2.9148360142 0 -0.4356802121 2.4129703423 -1.4330759517 0 -1.1579504402 2.7167596718 -1.9963536604 0 -1.4043761789 -1.336648283 -0.662339419 0 -0.7038837519 -0.9851781389 -1.2556790389 0 -0.8708414031 2.043740298 -0.627579181 0 -2.0266116155 -1.8126284095 -1.2255392164 0 0.6229665067 -0.0355926427 -1.9988757763 0 0.253742011 0.8792480016 -1.9662034359 0 2.5535822111 0.2441018403 -0.0167970384 0 2.9440425021 1.1178039124 -0.1421552614 0 1.931446155 0.1357053798 -0.7680587468 0 -0.3711362429 -2.3302928405 1.7055412508 0 -0.7379814041 -2.0770619164 0.8311593733 0 0.3073000206 -2.9887776658 1.5125573521 0 0.7458030753 0.2176933385 2.1250580547 0 0.4175776364 -0.7042608821 2.0756699984 0 1.4151258187 0.2690720101 1.4100945043 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,1.1312,.7477;-.7207,.9111,1.2876;-1.6934,.2963,.2764;.8816,-.1957,-2.9148;-.4357,2.413,-1.4331;-1.158,2.7168,-1.9964;-1.4044,-1.3366,-.6623;-.7039,-.9852,-1.2557;-.8708,2.0437,-.6276;-2.0266,-1.8126,-1.2255;.623,-.0356,-1.9989;.2537,.8792,-1.9662;2.5536,.2441,-.0168;2.944,1.1178,-.1422;1.9314,.1357,-.7681;-.3711,-2.3303,1.7055;-.738,-2.0771,.8312;.3073,-2.9888,1.5126;.7458,.2177,2.1251;.4176,-.7043,2.0757;1.4151,.2691,1.4101; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF101 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.5753057988 21 21 21 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) -0.0181294379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983080 0.000000 0.975798 1.531917 0.000000 4.572206 4.631752 4.129939 0.000000 2.749083 3.120790 2.997409 3.276558 0.000000 3.188915 3.773119 3.363145 3.672279 0.965010 0.000000 2.844345 3.053198 1.905542 3.406079 3.948677 4.274393 0.000000 3.024249 3.172458 2.228982 2.426924 3.413329 3.802515 0.982992 0.000000 1.770694 2.230160 2.132457 3.649324 0.987178 1.552073 3.422411 3.097859 0.000000 3.581155 3.929369 2.610397 3.731772 4.519936 4.675905 0.964846 1.560510 4.070005 0.000000 3.669332 3.674620 3.263792 0.965145 2.726962 3.278279 2.754849 1.792927 2.904400 3.282708 0.000000 3.247650 3.396779 3.026597 1.565106 1.764039 2.317376 3.059349 2.213137 2.100630 3.604829 0.987080 0.000000 4.231057 3.587111 4.257395 3.374534 3.955443 4.879360 4.310560 3.695544 3.916431 5.164240 2.781033 3.081049 0.000000 4.544215 3.939222 4.728196 3.696828 3.842715 4.777139 5.020326 4.355437 3.955545 5.870993 3.188280 3.259107 0.965158 0.000000 3.891931 3.443981 3.775713 2.412590 3.351339 4.208910 3.647837 2.905016 3.393103 4.435258 1.804542 2.191597 0.981426 1.543251 0.000000 3.768505 3.286816 3.269509 5.241559 5.688025 6.308395 2.767991 3.269385 4.982502 3.405849 4.469518 4.916639 4.260039 5.127745 4.183507 0.000000 3.301444 3.022832 2.617874 4.493914 5.037712 5.581391 1.795225 2.355476 4.373395 2.441414 3.745514 4.189096 4.115972 4.971097 3.818335 0.981450 0.000000 4.568373 4.039315 4.040100 5.266229 6.197391 6.856571 3.223281 3.563711 5.594143 3.785187 4.599034 5.202525 4.223295 5.153106 4.195409 0.964946 1.545361 0.000000 2.798239 1.825556 3.061616 5.058640 4.344590 5.182243 3.848225 3.870126 3.677635 4.799478 4.133530 4.173512 2.802910 3.283704 3.127714 2.813500 3.023523 3.293767 0.000000 2.975988 2.127419 2.948681 5.037773 4.770375 5.546805 3.349048 3.526255 4.064368 4.254471 4.134153 4.344086 3.136929 3.823832 3.329284 1.844734 2.183737 2.355477 0.979883 0.000000 3.122688 2.233588 3.308917 4.382423 4.013154 4.920954 3.850053 3.629007 3.539380 4.808908 3.513035 3.622225 1.825576 2.338250 2.242482 3.167762 3.236569 3.442581 0.980717 1.544497 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1881,-1.1343,1.6773;.3087,-.286,1.6757;.0845,-1.5479,.8365;-1.927,.1232,-2.36;-2.6808,-.3924,.7866;-3.2569,-1.1662,.8108;.5745,-1.7423,-.9946;-.1254,-1.1483,-1.3463;-1.8324,-.686,1.1972;.5485,-2.5435,-1.5315;-1.3863,.1082,-1.5607;-1.9965,-.0942,-.8117;-.2895,2.458,-.5559;-1.018,2.9431,-.1491;-.7088,1.6723,-.9683;2.8912,-.3689,-.3558;2.1159,-.8799,-.6735;3.1917,.1348,-1.1221;1.3181,1.2035,1.3672;1.9554,.7308,.7923;.748,1.6923,.7364; 1.3018679 0.9649314 0.8726150 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= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360668000384 -535.360668000 1 5.335121306556e+02 -2.045092274178e+03 5.866536481828e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.7936 159.08 0.0389 0.000 35 36 0.69143 -535.074258477 2 Singlet-A 7.8869 157.20 0.0474 0.000 34 36 0.68432 3 Singlet-A 8.0011 154.96 0.0237 0.000 32 36 -0.46296 33 36 0.46422 33 37 0.14569 4 Singlet-A 8.0250 154.50 0.0279 0.000 32 36 0.47684 33 36 0.46722 33 37 0.14937 5 Singlet-A 8.0862 153.33 0.1037 0.000 30 36 0.18016 31 36 0.64305 31 37 -0.10951 32 36 0.11436 6 Singlet-A 8.1383 152.35 0.1534 0.000 30 36 0.64838 31 36 -0.17818 7 Singlet-A 8.2358 150.54 0.0741 0.000 29 36 0.68305 8 Singlet-A 8.8908 139.45 0.0109 0.000 33 37 0.14327 35 37 0.66569 9 Singlet-A 8.9973 137.80 0.0212 0.000 33 36 -0.18527 33 37 0.55900 33 40 0.16128 35 37 -0.16648 35 38 0.24001 10 Singlet-A 9.0202 137.45 0.0256 0.000 31 37 -0.10784 32 37 0.13418 32 38 -0.10831 33 37 0.17376 34 37 0.50035 34 39 -0.12790 35 38 -0.29773 11 Singlet-A 9.0468 137.05 0.0146 0.000 31 37 -0.14489 32 37 -0.10498 32 38 0.19996 33 37 -0.17463 34 37 0.32686 34 38 0.13958 35 38 0.44177 35 39 0.10437 12 Singlet-A 9.1305 135.79 0.0096 0.000 32 36 0.12620 32 37 0.40210 32 38 -0.36202 34 38 -0.13167 35 38 0.33806 13 Singlet-A 9.1567 135.40 0.0075 0.000 30 37 0.16434 31 37 -0.31637 31 38 -0.15637 31 39 0.14625 32 37 0.17139 34 37 -0.30736 34 38 0.36868 34 39 -0.10029 14 Singlet-A 9.2149 134.55 0.0289 0.000 30 37 0.13632 30 38 -0.11111 31 36 0.10634 31 37 0.42268 31 38 0.10768 32 38 -0.11019 34 38 0.43281 34 39 -0.12314 15 Singlet-A 9.2824 133.57 0.0406 0.000 29 37 -0.12154 30 37 0.36807 31 38 -0.11001 32 37 -0.32480 32 38 -0.19960 34 38 -0.25340 34 39 -0.20702 35 39 0.17742 16 Singlet-A 9.2903 133.46 0.0220 0.000 28 36 -0.11913 29 37 -0.11031 30 37 -0.38196 30 38 0.17494 34 39 -0.15464 35 39 0.42366 35 41 -0.10175 17 Singlet-A 9.3156 133.09 0.0085 0.000 30 37 0.14931 31 37 0.17551 32 37 0.35150 32 38 0.39474 34 38 -0.16365 34 39 -0.26308 35 39 0.14774 18 Singlet-A 9.3443 132.68 0.0438 0.000 29 37 0.30172 30 37 0.11192 30 38 -0.27389 31 39 -0.12146 34 39 0.21390 35 39 0.40828 35 41 -0.10106 19 Singlet-A 9.3758 132.24 0.0432 0.000 29 37 -0.35956 30 37 0.10158 30 38 0.13529 31 39 0.13376 34 39 0.47708 35 39 0.14452 20 Singlet-A 9.4112 131.74 0.0211 0.000 28 36 0.14802 31 38 -0.13965 33 37 -0.10644 33 38 0.61282 33 39 0.10113 33 40 0.10542 PT1737.900S Mon Apr 24 16:57:58 2023 -19.13290 -19.13086 -19.12364 -19.12330 -19.12256 -19.11413 -19.10981 -1.03010 -1.01869 -1.01306 -1.01206 -1.00601 -0.99857 -0.98892 -0.55021 -0.53921 -0.53231 -0.53060 -0.52607 -0.51956 -0.51691 -0.43197 -0.42226 -0.40901 -0.40296 -0.39459 -0.39156 -0.37583 -0.33225 -0.32794 -0.32468 -0.32242 -0.32082 -0.31565 -0.31100 0.00688 0.04480 0.05199 0.06087 0.07929 0.09243 0.10905 0.11409 0.11594 0.13667 0.14360 0.14872 0.15144 0.15857 0.16639 0.17040 0.17763 0.18565 0.19784 0.20459 0.21129 0.21600 0.22802 0.22923 0.23979 0.25115 0.25944 0.26223 0.26879 0.27744 0.27894 0.28161 0.28593 0.29023 0.31524 0.34587 0.37258 0.39254 0.42763 0.44526 0.45864 0.47906 0.49616 0.51182 0.53107 0.54338 0.54688 0.56181 0.56744 0.59036 0.59569 0.60650 0.62363 0.64129 0.65263 0.66668 0.92298 0.94763 0.95527 0.96496 0.98641 0.99190 1.00153 1.02156 1.02818 1.03418 1.04139 1.05134 1.05566 1.06030 1.07840 1.08003 1.10227 1.10493 1.10629 1.12305 1.14520 1.21045 1.23083 1.25789 1.26112 1.27207 1.27693 1.28966 1.31097 1.32025 1.34666 1.35022 1.37456 1.40009 1.41273 1.42947 1.43603 1.44897 1.47871 1.48409 1.51139 1.55971 1.58863 1.59795 1.60889 1.61191 1.62678 1.65381 1.66668 1.69977 1.73494 1.75923 1.77376 1.78731 1.79910 1.84131 2.02075 2.02961 2.03229 2.04894 2.05573 2.21796 2.26235 2.28468 2.29670 2.31752 2.34519 2.37100 2.38522 2.43662 2.52715 2.57557 2.58312 2.58729 2.60385 2.67465 2.68557 2.71045 2.71605 2.74050 2.75972 2.77439 2.79641 2.82390 3.05609 3.07698 3.08996 3.09756 3.10409 3.11279 3.12363 3.13291 3.13694 3.14647 3.15076 3.17784 3.18745 3.20819 3.28823 3.30181 3.30910 3.31686 3.33709 3.35723 3.38771 3.67784 3.69592 3.70698 3.71472 3.72900 3.73698 3.76753 3.89920 3.90103 3.91324 3.92365 3.92580 3.93483 3.94328 4.99365 5.00867 5.00992 5.02343 5.03768 5.04783 5.05961 5.34645 5.37341 5.39115 5.42609 5.44985 5.45853 5.48676 5.64100 5.65227 5.66716 5.67268 5.68743 5.71968 5.73841 49.86990 49.87813 49.89784 49.90495 49.93216 49.93330 49.96597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.736974 0.383738 0.343011 0.347895 -0.750112 0.325299 -0.731852 0.385894 0.416416 0.351139 -0.724875 0.408562 -0.712547 0.310252 0.391894 -0.727585 0.409961 0.314395 -0.803874 0.392064 0.407301 -0.00000 -5.6437 -3.2104 -8.7383 10.8864 -44.9726 -44.2927 -48.9794 1.3965 -2.0766 5.8122 1.1090 1.7888 -2.8978 1.3965 -2.0766 5.8122 -43.5309 -23.8538 -53.0629 -26.4111 -6.0145 -37.0351 -12.0426 -10.3236 -14.1245 -0.4408 -840.0558 -483.9380 -417.3531 105.3419 -29.0428 -50.9796 69.1725 17.5863 26.0516 -205.6554 -175.9523 -173.9232 -33.7375 -22.1927 -11.9943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.360668 RMSD=8.730e-10 PG=C01 [X(H14O7)] 0 -1.5121738305 1.1312388383 0.7476996639 0 -0.7207067916 0.9110530921 1.2876477178 0 -1.6933867569 0.2962624451 0.2763640039 0 0.8816185033 -0.1956582569 -2.9148360142 0 -0.4356802121 2.4129703423 -1.4330759517 0 -1.1579504402 2.7167596718 -1.9963536604 0 -1.4043761789 -1.336648283 -0.662339419 0 -0.7038837519 -0.9851781389 -1.2556790389 0 -0.8708414031 2.043740298 -0.627579181 0 -2.0266116155 -1.8126284095 -1.2255392164 0 0.6229665067 -0.0355926427 -1.9988757763 0 0.253742011 0.8792480016 -1.9662034359 0 2.5535822111 0.2441018403 -0.0167970384 0 2.9440425021 1.1178039124 -0.1421552614 0 1.931446155 0.1357053798 -0.7680587468 0 -0.3711362429 -2.3302928405 1.7055412508 0 -0.7379814041 -2.0770619164 0.8311593733 0 0.3073000206 -2.9887776658 1.5125573521 0 0.7458030753 0.2176933385 2.1250580547 0 0.4175776364 -0.7042608821 2.0756699984 0 1.4151258187 0.2690720101 1.4100945043 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5122,1.1312,.7477;-.7207,.9111,1.2876;-1.6934,.2963,.2764;.8816,-.1957,-2.9148;-.4357,2.413,-1.4331;-1.158,2.7168,-1.9964;-1.4044,-1.3366,-.6623;-.7039,-.9852,-1.2557;-.8708,2.0437,-.6276;-2.0266,-1.8126,-1.2255;.623,-.0356,-1.9989;.2537,.8792,-1.9662;2.5536,.2441,-.0168;2.944,1.1178,-.1422;1.9314,.1357,-.7681;-.3711,-2.3303,1.7055;-.738,-2.0771,.8312;.3073,-2.9888,1.5126;.7458,.2177,2.1251;.4176,-.7043,2.0757;1.4151,.2691,1.4101; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF101 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 389.5753057988 21 21 21 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) -0.0181294379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983080 0.000000 0.975798 1.531917 0.000000 4.572206 4.631752 4.129939 0.000000 2.749083 3.120790 2.997409 3.276558 0.000000 3.188915 3.773119 3.363145 3.672279 0.965010 0.000000 2.844345 3.053198 1.905542 3.406079 3.948677 4.274393 0.000000 3.024249 3.172458 2.228982 2.426924 3.413329 3.802515 0.982992 0.000000 1.770694 2.230160 2.132457 3.649324 0.987178 1.552073 3.422411 3.097859 0.000000 3.581155 3.929369 2.610397 3.731772 4.519936 4.675905 0.964846 1.560510 4.070005 0.000000 3.669332 3.674620 3.263792 0.965145 2.726962 3.278279 2.754849 1.792927 2.904400 3.282708 0.000000 3.247650 3.396779 3.026597 1.565106 1.764039 2.317376 3.059349 2.213137 2.100630 3.604829 0.987080 0.000000 4.231057 3.587111 4.257395 3.374534 3.955443 4.879360 4.310560 3.695544 3.916431 5.164240 2.781033 3.081049 0.000000 4.544215 3.939222 4.728196 3.696828 3.842715 4.777139 5.020326 4.355437 3.955545 5.870993 3.188280 3.259107 0.965158 0.000000 3.891931 3.443981 3.775713 2.412590 3.351339 4.208910 3.647837 2.905016 3.393103 4.435258 1.804542 2.191597 0.981426 1.543251 0.000000 3.768505 3.286816 3.269509 5.241559 5.688025 6.308395 2.767991 3.269385 4.982502 3.405849 4.469518 4.916639 4.260039 5.127745 4.183507 0.000000 3.301444 3.022832 2.617874 4.493914 5.037712 5.581391 1.795225 2.355476 4.373395 2.441414 3.745514 4.189096 4.115972 4.971097 3.818335 0.981450 0.000000 4.568373 4.039315 4.040100 5.266229 6.197391 6.856571 3.223281 3.563711 5.594143 3.785187 4.599034 5.202525 4.223295 5.153106 4.195409 0.964946 1.545361 0.000000 2.798239 1.825556 3.061616 5.058640 4.344590 5.182243 3.848225 3.870126 3.677635 4.799478 4.133530 4.173512 2.802910 3.283704 3.127714 2.813500 3.023523 3.293767 0.000000 2.975988 2.127419 2.948681 5.037773 4.770375 5.546805 3.349048 3.526255 4.064368 4.254471 4.134153 4.344086 3.136929 3.823832 3.329284 1.844734 2.183737 2.355477 0.979883 0.000000 3.122688 2.233588 3.308917 4.382423 4.013154 4.920954 3.850053 3.629007 3.539380 4.808908 3.513035 3.622225 1.825576 2.338250 2.242482 3.167762 3.236569 3.442581 0.980717 1.544497 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.1881,-1.1343,1.6773;.3087,-.286,1.6757;.0845,-1.5479,.8365;-1.927,.1232,-2.36;-2.6808,-.3924,.7866;-3.2569,-1.1662,.8108;.5745,-1.7423,-.9946;-.1254,-1.1483,-1.3463;-1.8324,-.686,1.1972;.5485,-2.5435,-1.5315;-1.3863,.1082,-1.5607;-1.9965,-.0942,-.8117;-.2895,2.458,-.5559;-1.018,2.9431,-.1491;-.7088,1.6723,-.9683;2.8912,-.3689,-.3558;2.1159,-.8799,-.6735;3.1917,.1348,-1.1221;1.3181,1.2035,1.3672;1.9554,.7308,.7923;.748,1.6923,.7364; 1.3018679 0.9649314 0.8726150 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= 399 RedAO= T EigKep= 1.70D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366179276264 -535.379618075364 -0.013438799100 -535.379680081839 -0.000062006475 -535.379692078108 -0.000011996270 -535.379698609387 -0.000006531278 -535.379698657024 -0.000000047637 -535.379698664177 -0.000000007153 -535.379698664517 -0.000000000340 -535.379698665 8 5.334645312086e+02 -2.045225099052e+03 5.868150418397e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT505.300S Mon Apr 24 16:59:04 2023 -19.13256 -19.13065 -19.12336 -19.12314 -19.12241 -19.11396 -19.10964 -1.02917 -1.01774 -1.01197 -1.01098 -1.00496 -0.99745 -0.98776 -0.54916 -0.53816 -0.53125 -0.52948 -0.52488 -0.51845 -0.51580 -0.43200 -0.42243 -0.40920 -0.40310 -0.39487 -0.39179 -0.37612 -0.33245 -0.32814 -0.32487 -0.32268 -0.32110 -0.31586 -0.31125 0.00573 0.04314 0.05021 0.05933 0.07745 0.09079 0.10782 0.11340 0.11499 0.13580 0.14273 0.14711 0.15008 0.15669 0.16458 0.16891 0.17615 0.18293 0.19502 0.20089 0.20733 0.21337 0.22270 0.22534 0.23668 0.24841 0.25396 0.25935 0.26685 0.27405 0.27667 0.27796 0.28145 0.28837 0.30705 0.33537 0.35345 0.37876 0.41476 0.42280 0.43822 0.45586 0.47241 0.48916 0.49566 0.51309 0.51474 0.52477 0.53551 0.54312 0.55031 0.56438 0.56938 0.57791 0.59553 0.60585 0.61408 0.62012 0.63826 0.65798 0.67383 0.68444 0.68984 0.70982 0.73177 0.73446 0.75700 0.76701 0.77082 0.78098 0.80778 0.81592 0.83339 0.84163 0.85770 0.86511 0.87601 0.88654 0.89504 0.90544 0.91544 0.92042 0.92367 0.93134 0.94044 0.94839 0.95384 0.97019 0.99470 0.99690 0.99979 1.01193 1.01935 1.02819 1.03878 1.05537 1.05714 1.06966 1.07956 1.08574 1.09107 1.10250 1.10834 1.11851 1.12697 1.14030 1.15008 1.17602 1.18039 1.20316 1.21035 1.21985 1.22983 1.24127 1.26234 1.27932 1.28724 1.32111 1.33212 1.34127 1.35899 1.36913 1.37310 1.38299 1.39154 1.42878 1.42931 1.46783 1.47261 1.50140 1.51435 1.52875 1.53862 1.55603 1.56205 1.57875 1.58949 1.60795 1.61844 1.63265 1.64986 1.68274 1.69785 1.74756 1.77631 1.82969 1.85593 1.87789 1.89687 1.96292 2.00170 2.04441 2.08021 2.16964 2.18132 2.21065 2.21886 2.22454 2.26524 2.32098 2.34541 2.68566 2.70216 2.71856 2.74214 2.74798 2.75535 2.77561 2.79466 2.81910 2.83335 2.86520 2.87805 2.92010 2.99125 3.07765 3.09841 3.13268 3.13671 3.16249 3.17996 3.20251 3.22023 3.23265 3.26119 3.27287 3.29230 3.31061 3.31803 3.34757 3.35800 3.36952 3.37587 3.39651 3.40915 3.41968 3.42366 3.45953 3.46337 3.47321 3.49118 3.50298 3.51659 3.51932 3.53462 3.54515 3.56449 3.57877 3.59345 3.63456 3.77522 3.80021 3.82194 3.85841 3.86532 3.92283 3.97261 4.02172 4.02473 4.04422 4.05558 4.05657 4.11400 4.13867 4.14417 4.17118 4.18391 4.20672 4.21181 4.23924 4.24615 4.29622 4.30568 4.32106 4.34009 4.38792 4.41216 4.42980 4.63463 4.63618 4.64456 4.65094 4.66557 4.74503 4.77492 4.82118 4.83870 4.86108 4.86673 4.88550 4.90261 4.91353 5.01885 5.02404 5.03236 5.03375 5.04037 5.13672 5.14504 5.15941 5.17767 5.19271 5.20126 5.21509 5.24558 5.26204 5.27232 5.27612 5.28425 5.29111 5.30331 5.32194 5.33385 5.35780 5.36042 5.36508 5.37819 5.37949 5.39118 5.41196 5.43269 5.43473 5.44989 5.45875 5.46742 5.52026 5.56003 5.58031 5.58506 5.59104 5.59584 5.60578 5.61853 5.61956 5.62512 5.66657 5.68586 5.70433 5.71126 5.74418 5.75981 5.77760 5.78740 5.81979 5.85946 5.87255 5.91025 5.95414 6.92611 6.94714 6.95594 6.97600 6.98201 7.00073 7.00415 7.00942 7.02439 7.04681 7.06705 7.09316 7.09530 7.15874 14.35683 14.36223 14.36937 14.37770 14.38252 14.38576 14.38710 14.39177 14.39907 14.40300 14.40795 14.41548 14.43462 14.43885 14.44873 14.46705 14.47071 14.47621 14.48547 14.49721 14.51853 14.66573 14.66876 14.67688 14.68025 14.69209 14.69386 14.70822 15.05027 15.06100 15.06703 15.07288 15.07484 15.08678 15.09093 50.00027 50.00669 50.01917 50.02581 50.05291 50.06773 50.07518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.786425 0.413974 0.354709 0.299764 -0.797912 0.292495 -0.722485 0.432255 0.490355 0.307947 -0.729514 0.458487 -0.755351 0.288648 0.455277 -0.771865 0.470748 0.289088 -0.868671 0.435261 0.443215 -0.00000 -5.4376 -3.0870 -8.4017 10.4731 -44.4964 -43.8853 -48.3339 1.2921 -1.8784 5.6621 1.0754 1.6866 -2.7620 1.2921 -1.8784 5.6621 -42.0375 -23.1228 -50.9395 -25.3625 -5.7413 -35.3956 -11.6495 -9.8654 -13.5148 -0.5931 -829.2874 -479.3832 -411.8916 102.0003 -27.3365 -49.7024 67.9210 18.9234 25.2595 -205.5536 -175.9295 -171.9052 -32.8572 -22.2622 -10.8746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3796987 RMSD=7.670e-09 Dipole=-0.1617475,-0.9327605,-4.0102263 Quadrupole=-1.3262343,1.5312844,-0.20505,2.2996036,4.0481621,-0.244911 PG=C01[X(H14O7)] 0 -1.5121738305 1.1312388383 0.7476996639 0 -0.7207067916 0.9110530921 1.2876477178 0 -1.6933867569 0.2962624451 0.2763640039 0 0.8816185033 -0.1956582569 -2.9148360142 0 -0.4356802121 2.4129703423 -1.4330759517 0 -1.1579504402 2.7167596718 -1.9963536604 0 -1.4043761789 -1.336648283 -0.662339419 0 -0.7038837519 -0.9851781389 -1.2556790389 0 -0.8708414031 2.043740298 -0.627579181 0 -2.0266116155 -1.8126284095 -1.2255392164 0 0.6229665067 -0.0355926427 -1.9988757763 0 0.253742011 0.8792480016 -1.9662034359 0 2.5535822111 0.2441018403 -0.0167970384 0 2.9440425021 1.1178039124 -0.1421552614 0 1.931446155 0.1357053798 -0.7680587468 0 -0.3711362429 -2.3302928405 1.7055412508 0 -0.7379814041 -2.0770619164 0.8311593733 0 0.3073000206 -2.9887776658 1.5125573521 0 0.7458030753 0.2176933385 2.1250580547 0 0.4175776364 -0.7042608821 2.0756699984 0 1.4151258187 0.2690720101 1.4100945043