Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF19 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:1.0553,.1035,1.9685;.2429,.5819,1.7322;.7842,-.8358,1.9339;1.8883,.1007,.4261;-.604,2.4404,-1.4145;-.9495,2.096,-.5683;-1.4745,-1.2877,-.2959;-.898,-.9649,-1.0374;.2986,2.6997,-1.2081;-2.2592,-1.6638,-.7068;2.3288,.054,-.4526;2.567,.9655,-.65;.1507,-.2059,-2.1087;-.1781,.7099,-2.0322;.9682,-.1852,-1.5638;.1967,-2.5141,1.5164;.9417,-2.8234,.9923;-.4437,-2.1868,.853;-1.3927,1.1721,.9195;-1.5821,.2916,.5315;-2.1751,1.4069,1.4279; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071434/Gau-17877.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071434/" 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/ CONF19 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 R23 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 11 11 13 13 16 16 19 19 2 3 4 19 16 11 6 9 14 19 8 10 18 20 13 12 15 14 15 17 18 20 21 0.972 0.9783 1.753 1.9194 1.8265 0.984 0.9768 0.9616 1.8862 1.8065 0.9932 0.9622 1.7863 1.7861 1.6804 0.9626 1.7729 0.976 0.9826 0.962 0.9784 0.9807 0.9621 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 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 2 2 3 6 6 9 8 8 8 10 10 18 4 4 12 8 8 14 5 3 3 17 2 2 2 6 6 20 7 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 20 3 4 4 9 14 14 10 18 20 18 20 20 12 15 15 14 15 15 13 17 18 18 6 20 21 20 21 21 19 103.4404 100.6113 95.6899 103.9478 92.2914 96.0675 106.3514 107.9838 95.3626 123.2653 119.6204 100.4783 104.4202 102.8623 100.9064 99.4129 100.0877 102.5418 164.276 99.8413 93.3332 104.1839 107.2694 93.2149 122.9726 100.4102 120.655 105.7341 164.9121 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 7 11 7 1 1 1 5 7 11 7 2 3 4 6 8 15 18 2 3 4 6 8 15 18 19 16 11 19 13 13 16 19 16 11 19 13 13 16 12 13 5 4 1 5 1 12 13 5 4 1 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.2383 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 168.4091 180.2117 170.4867 171.5184 171.889 169.176 165.6038 180.9468 183.1695 186.281 185.1814 182.933 180.6425 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 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 2 2 4 4 3 3 3 4 4 4 9 9 9 14 14 14 6 9 10 10 18 18 20 20 8 8 10 10 20 20 8 10 18 4 4 12 12 8 15 2 6 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 19 19 19 11 11 11 11 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 14 14 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 13 13 13 13 14 14 20 20 20 12 15 12 15 17 18 17 18 6 20 21 6 20 21 2 20 21 2 20 21 13 13 14 15 14 15 14 15 3 17 3 17 3 17 19 19 19 8 14 8 14 5 5 7 7 7 67.5665 -37.5347 172.1741 67.073 131.6726 27.3426 30.8904 -73.4396 -121.5804 -21.1485 87.3991 -25.3054 75.1266 -176.3259 -24.3411 -119.7226 125.2448 70.8952 -24.4862 -139.5189 -47.6806 56.6102 95.0141 -161.2083 -127.7007 -23.9232 -26.8717 76.9059 71.9438 -27.2823 -161.8442 98.9297 -25.8543 -125.0804 -39.935 -152.1845 69.4993 -28.1264 72.6766 -134.8869 -34.0839 69.719 -32.9176 -45.8001 62.4176 -171.4013 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|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 364 245 394.6573575999 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= 2.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 36 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00102 0.00133 0.00288 0.00426 0.00498 0.00625 0.00868 0.01073 0.01086 0.01398 0.01487 0.01575 0.01709 0.01952 0.02652 0.03134 0.03434 0.03607 0.04135 0.04333 0.04583 0.05078 0.05336 0.05461 0.05636 0.06052 0.06307 0.06443 0.06715 0.06846 0.06898 0.07222 0.07624 0.07892 0.08679 0.09060 0.09489 0.09746 0.10545 0.10640 0.12281 0.13321 0.43740 0.45233 0.47848 0.48328 0.49012 0.49740 0.50626 0.50909 0.53495 0.54948 0.55027 0.55086 0.55167 0.65431 -1.23974026e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 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 D39 D40 D41 D42 D43 D44 D45 D46 1.84732 1.85313 3.34762 3.54446 3.47932 1.86413 1.85350 1.82368 3.49738 3.43136 1.87156 1.82363 3.38641 3.41552 3.29923 1.82352 3.41001 1.85146 1.85673 1.82381 1.85540 1.85760 1.82412 1.80535 1.79972 1.71805 1.83589 1.63551 1.91491 1.85773 1.94183 1.66846 2.13555 2.09456 1.71145 1.83700 1.76676 1.92963 1.71348 1.77781 1.81610 2.95654 1.91769 1.62547 1.83494 1.95731 1.63015 2.08227 1.73270 2.09440 1.85185 2.83905 3.08417 2.96291 3.12623 3.01703 2.97944 3.09522 2.94779 2.88911 3.22859 3.25207 3.34612 3.24260 3.23510 3.06693 1.46236 -0.55018 -2.98189 1.28875 2.45494 0.60664 0.63883 -1.20947 -2.13318 -0.39556 1.49541 -0.39416 1.34345 -3.04876 -0.91120 -2.57935 1.73142 0.99763 -0.67053 -2.64294 0.06793 1.94565 1.62765 -2.81726 -2.22029 -0.38202 -0.50569 1.33259 1.11683 -0.79796 -2.88821 1.48017 -0.58556 -2.50036 -0.59058 -2.55656 1.37198 -0.59778 1.15716 -2.52622 -0.77128 0.53350 -1.29000 -0.87279 1.10117 -2.99926 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00041 -0.00000 0.00016 -0.00007 0.00004 -0.00001 -0.00053 -0.00064 0.00004 -0.00001 0.00059 -0.00049 -0.00033 -0.00000 0.00011 0.00004 -0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00005 0.00029 0.00016 0.00000 -0.00056 0.00006 -0.00006 -0.00009 -0.00031 0.00021 0.00009 0.00003 -0.00001 -0.00010 -0.00066 0.00012 -0.00038 0.00008 0.00002 0.00003 0.00016 -0.00005 0.00021 0.00010 0.00004 -0.00014 -0.00020 -0.00002 0.00003 -0.00026 -0.00024 -0.00028 0.00048 0.00043 0.00006 -0.00029 -0.00018 -0.00023 0.00033 -0.00047 -0.00001 -0.00055 0.00035 -0.00074 0.00010 -0.00063 0.00021 -0.00021 -0.00019 -0.00052 -0.00050 0.00003 -0.00011 -0.00008 0.00021 0.00008 0.00011 -0.00023 -0.00039 -0.00025 -0.00021 -0.00037 -0.00023 0.00294 0.00273 0.00003 0.00011 0.00009 0.00017 0.00008 0.00016 -0.00014 -0.00014 -0.00018 -0.00018 0.00023 0.00023 0.00052 0.00077 0.00037 -0.00029 -0.00016 -0.00005 0.00008 -0.00292 -0.00257 -0.00042 -0.00020 -0.00050 0.00001 -0.00001 -0.00004 -0.00028 0.00005 -0.00001 0.00000 -0.00001 0.00013 -0.00019 -0.00000 -0.00001 0.00001 -0.00007 -0.00012 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00003 -0.00020 0.00002 -0.00007 -0.00001 -0.00000 0.00003 0.00002 0.00005 0.00002 -0.00045 0.00009 0.00011 -0.00001 -0.00001 -0.00002 0.00017 -0.00002 -0.00008 0.00000 0.00013 0.00012 -0.00011 -0.00000 0.00001 0.00007 -0.00022 0.00003 -0.00012 -0.00005 -0.00002 -0.00016 0.00015 -0.00006 0.00025 -0.00010 0.00001 0.00013 0.00011 -0.00018 0.00027 -0.00020 0.00026 -0.00024 -0.00026 -0.00026 -0.00028 -0.00020 -0.00006 -0.00002 -0.00016 -0.00002 0.00003 0.00037 0.00033 0.00026 0.00014 0.00010 0.00002 -0.00014 -0.00022 0.00011 0.00013 0.00006 0.00009 0.00007 0.00010 0.00014 0.00014 0.00008 0.00008 0.00016 0.00016 0.00012 0.00008 0.00004 -0.00035 -0.00025 -0.00026 -0.00016 -0.00003 -0.00017 -0.00004 -0.00011 -0.00018 -0.00000 -0.00004 0.00036 -0.00028 0.00021 -0.00008 0.00005 -0.00002 -0.00041 -0.00084 0.00003 -0.00001 0.00059 -0.00056 -0.00045 -0.00001 0.00017 0.00002 -0.00002 -0.00002 -0.00007 0.00001 -0.00001 0.00004 0.00033 0.00018 -0.00003 -0.00059 -0.00014 -0.00004 -0.00016 -0.00032 0.00021 0.00012 0.00005 0.00004 -0.00008 -0.00111 0.00021 -0.00027 0.00008 0.00001 0.00000 0.00033 -0.00007 0.00013 0.00011 0.00018 -0.00003 -0.00031 -0.00002 0.00004 -0.00018 -0.00046 -0.00025 0.00035 0.00038 0.00004 -0.00044 -0.00003 -0.00029 0.00058 -0.00057 -0.00000 -0.00041 0.00046 -0.00092 0.00038 -0.00083 0.00047 -0.00045 -0.00045 -0.00078 -0.00078 -0.00017 -0.00017 -0.00009 0.00005 0.00006 0.00013 0.00015 -0.00006 0.00001 -0.00007 -0.00028 -0.00021 0.00280 0.00251 0.00014 0.00024 0.00015 0.00026 0.00015 0.00025 0.00000 0.00000 -0.00011 -0.00010 0.00039 0.00039 0.00064 0.00085 0.00041 -0.00063 -0.00041 -0.00031 -0.00008 -0.00295 -0.00274 -0.00046 -0.00031 -0.00068 1.84731 1.85309 3.34798 3.54418 3.47953 1.86405 1.85354 1.82366 3.49698 3.43052 1.87159 1.82362 3.38700 3.41496 3.29878 1.82351 3.41018 1.85148 1.85671 1.82379 1.85533 1.85761 1.82411 1.80540 1.80005 1.71822 1.83586 1.63492 1.91477 1.85769 1.94166 1.66814 2.13576 2.09469 1.71150 1.83703 1.76668 1.92852 1.71369 1.77753 1.81618 2.95655 1.91769 1.62580 1.83487 1.95743 1.63026 2.08245 1.73267 2.09409 1.85183 2.83909 3.08398 2.96246 3.12599 3.01739 2.97982 3.09526 2.94734 2.88908 3.22830 3.25266 3.34555 3.24260 3.23468 3.06739 1.46145 -0.54981 -2.98272 1.28921 2.45450 0.60619 0.63806 -1.21025 -2.13335 -0.39573 1.49531 -0.39411 1.34351 -3.04863 -0.91105 -2.57941 1.73143 0.99755 -0.67081 -2.64316 0.07073 1.94816 1.62779 -2.81702 -2.22014 -0.38176 -0.50554 1.33284 1.11684 -0.79796 -2.88832 1.48007 -0.58517 -2.49996 -0.58994 -2.55571 1.37239 -0.59842 1.15676 -2.52654 -0.77136 0.53055 -1.29274 -0.87325 1.10086 -2.99994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001448 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.953293e-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 R23 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 11 11 13 13 16 16 19 19 2 3 4 19 16 11 6 9 14 19 8 10 18 20 13 12 15 14 15 17 18 20 21 0.9776 0.9806 1.7715 1.8756 1.8412 0.9865 0.9808 0.9651 1.8507 1.8158 0.9904 0.965 1.792 1.8074 1.7459 0.965 1.8045 0.9797 0.9825 0.9651 0.9818 0.983 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 8 10 10 18 4 4 12 8 8 14 5 3 3 17 2 2 2 6 6 20 7 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 20 3 4 4 9 14 14 10 18 20 18 20 20 12 15 15 14 15 15 13 17 18 18 6 20 21 20 21 21 19 103.439 103.1163 98.4369 105.1888 93.7078 109.7161 106.44 111.2586 95.5955 122.3582 120.0097 98.0589 105.2521 101.228 110.5597 98.1753 101.8608 104.055 169.3973 109.8754 93.1328 105.1344 112.1454 93.4007 119.3056 99.2763 120.0005 106.1032 162.6656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 7 11 7 1 1 1 5 7 11 2 3 4 6 8 15 18 2 3 4 6 8 15 19 16 11 19 13 13 16 19 16 11 19 13 13 12 13 5 4 1 5 1 12 13 5 4 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.7098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7625 179.12 172.8633 170.7091 177.3431 168.8958 165.5335 184.9844 186.3301 191.7183 185.7875 185.3573 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 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 2 2 4 4 3 3 3 4 4 4 9 9 9 14 14 14 6 9 10 10 18 18 20 20 8 8 10 10 20 20 8 10 18 4 4 12 12 8 15 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 19 19 11 11 11 11 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 14 14 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 13 13 13 13 14 14 20 20 12 15 12 15 17 18 17 18 6 20 21 6 20 21 2 20 21 2 20 21 13 13 14 15 14 15 14 15 3 17 3 17 3 17 19 19 19 8 14 8 14 5 5 7 7 83.7873 -31.5232 -170.8498 73.8397 140.658 34.7578 36.6025 -69.2976 -122.2222 -22.664 85.6806 -22.5839 76.9742 -174.6812 -52.2079 -147.786 99.2028 57.1597 -38.4184 -151.4295 3.8922 111.4774 93.2577 -161.4171 -127.2132 -21.888 -28.9736 76.3516 63.9899 -45.72 -165.4825 84.8076 -33.5499 -143.2598 -33.8377 -146.48 78.6087 -34.2505 66.3005 -144.742 -44.1911 30.5672 -73.9114 -50.0074 63.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191017340 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:1.0553,.1035,1.9685;.2429,.5819,1.7322;.7842,-.8358,1.9339;1.8883,.1007,.4261;-.604,2.4405,-1.4145;-.9495,2.096,-.5683;-1.4745,-1.2877,-.2959;-.898,-.9649,-1.0374;.2986,2.6997,-1.2081;-2.2592,-1.6638,-.7068;2.3288,.054,-.4526;2.567,.9655,-.65;.1508,-.2059,-2.1087;-.1781,.7099,-2.0322;.9682,-.1852,-1.5638;.1967,-2.5141,1.5164;.9417,-2.8234,.9923;-.4437,-2.1868,.853;-1.3927,1.1721,.9195;-1.5821,.2916,.5315;-2.1751,1.4069,1.4279; 0.000000 0.971957 0.000000 0.978255 1.530911 0.000000 1.752974 2.155253 2.090439 0.000000 4.433903 3.751479 4.886034 3.882555 0.000000 3.797920 3.001082 4.226344 3.608742 0.976794 0.000000 3.669159 3.249396 3.205940 3.709154 3.988521 3.434984 0.000000 3.740592 3.371266 3.416890 3.322808 3.438808 3.097073 0.993158 0.000000 4.171717 3.624004 4.754766 3.457220 0.961583 1.526947 4.458198 3.858841 0.000000 4.611496 4.153631 4.113500 4.647426 4.481630 3.983731 0.962249 1.565368 5.082659 0.000000 2.735998 3.066432 2.978793 0.983980 3.901488 3.863891 4.036070 3.433997 3.419307 4.905560 0.000000 3.144018 3.350198 3.619425 1.538340 3.579898 3.694651 4.640763 3.985382 2.909380 5.496233 0.962566 0.000000 4.187740 3.921997 4.140175 3.088410 2.838054 2.980231 2.664260 1.680439 3.045526 3.146201 2.748438 3.055860 0.000000 4.230186 3.790098 4.364120 3.268728 1.886236 2.158551 2.947161 2.076751 2.205892 3.423674 3.034764 3.084121 0.975989 0.000000 3.545125 3.461009 3.562511 2.210903 3.064023 3.142006 2.964801 2.089936 2.982863 3.651909 1.772905 2.171519 0.982608 1.527932 0.000000 2.791603 3.103872 1.826455 3.299608 5.811961 5.187686 2.753446 3.181203 5.883574 3.420092 3.875274 4.734896 4.297838 4.809049 3.937839 0.000000 3.087447 3.554178 2.204981 3.125225 5.990857 5.496559 3.139440 3.310303 5.979944 3.804915 3.505888 4.437868 4.134423 4.783904 3.673496 0.961971 0.000000 2.955737 2.985010 2.121571 3.294391 5.155448 4.540676 1.786328 2.296265 5.355048 2.450015 3.796328 4.610880 3.612348 4.097005 3.441017 0.978425 1.531001 0.000000 2.869678 1.919410 3.130423 3.486654 2.771027 1.806544 2.744878 2.939553 3.117842 3.381949 4.120945 4.264487 3.667577 3.225146 3.685515 4.058350 4.628030 3.490984 0.000000 3.009381 2.203860 2.972754 3.477315 3.059628 2.205809 1.786106 2.123231 3.516015 2.411435 4.039788 4.366430 3.197007 2.952739 3.334913 3.464960 4.035485 2.746205 0.980682 0.000000 3.525120 2.572912 3.747393 4.384196 3.408195 2.441653 3.274601 3.651583 3.839124 3.740716 5.064687 5.196172 4.529679 4.055366 4.622250 4.583356 5.272520 4.030228 0.962114 1.548909 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:1.2571,.7095,1.6781;.6038,-.0082,1.7307;1.9209,.3669,1.0464;.4681,1.7811,.537;-2.8893,-.1618,.3713;-2.1682,-.6702,.7905;.5397,-1.5256,-1.1419;-.0618,-.8092,-1.4756;-2.8126,.7138,.7613;.4503,-2.2618,-1.755;.0478,2.3541,-.1437;-.7402,2.7,.2875;-1.122,.4633,-1.7594;-1.8441,.2074,-1.1548;-.6695,1.1788,-1.2606;2.8741,-.2879,-.3672;2.9245,.5033,-.9122;2.1094,-.7796,-.7287;-.625,-1.4305,1.3418;-.2069,-1.6296,.4773;-.6333,-2.2623,1.8253; 1.3765045 0.9625705 0.9077450 -19.13020 -19.12770 -19.12287 -19.12256 -19.12163 -19.11575 -19.11433 -1.03117 -1.01871 -1.01612 -1.01468 -1.00970 -0.99675 -0.99393 -0.54959 -0.53444 -0.53231 -0.52940 -0.52653 -0.52174 -0.52046 -0.43243 -0.42147 -0.41703 -0.40325 -0.39788 -0.39361 -0.37866 -0.33087 -0.32672 -0.32328 -0.32184 -0.32061 -0.31696 -0.31531 0.00593 0.04335 0.05052 0.06285 0.08614 0.09725 0.10190 0.11196 0.11636 0.14231 0.14506 0.15008 0.15377 0.16245 0.16594 0.16965 0.17525 0.19518 0.19806 0.20697 0.21925 0.22543 0.23064 0.23406 0.23516 0.24641 0.26006 0.26430 0.26768 0.27528 0.27742 0.28006 0.28916 0.29303 0.29736 0.34931 0.39855 0.42468 0.44826 0.46189 0.46743 0.47711 0.51000 0.52561 0.53534 0.54440 0.55067 0.56241 0.56911 0.59358 0.60454 0.62257 0.62951 0.64947 0.65560 0.66413 0.90119 0.92872 0.95508 0.96287 0.97783 0.98405 1.01230 1.01319 1.01700 1.03565 1.03689 1.04956 1.05999 1.07025 1.07883 1.08682 1.09355 1.09753 1.11279 1.12396 1.14422 1.22273 1.24012 1.25074 1.26275 1.28679 1.29367 1.31297 1.33022 1.34166 1.36192 1.37750 1.38321 1.39800 1.40021 1.41274 1.44040 1.46161 1.47460 1.49800 1.52681 1.54716 1.56486 1.57446 1.60422 1.62326 1.63037 1.67836 1.69736 1.72188 1.74556 1.75376 1.76610 1.79549 1.79992 1.85036 2.03074 2.03532 2.03819 2.04091 2.06536 2.24268 2.27088 2.30242 2.31914 2.33472 2.34985 2.35749 2.45553 2.46738 2.55189 2.57718 2.59912 2.62189 2.63387 2.68122 2.70869 2.71387 2.73110 2.74912 2.76811 2.79129 2.82534 2.84434 3.06776 3.07567 3.09214 3.10231 3.10954 3.12091 3.13021 3.13351 3.14156 3.15832 3.16230 3.18210 3.19698 3.21614 3.29651 3.31343 3.33014 3.33833 3.34196 3.36280 3.38472 3.66316 3.69651 3.71437 3.72345 3.72906 3.75980 3.79293 3.89766 3.90726 3.92383 3.93050 3.93806 3.95125 3.95584 5.00445 5.01232 5.02739 5.04229 5.05095 5.05592 5.06794 5.36232 5.37359 5.39836 5.42291 5.45344 5.48437 5.49307 5.64535 5.65997 5.66981 5.69370 5.70422 5.72940 5.73464 49.88648 49.89007 49.90163 49.91833 49.93139 49.94187 49.98109 1-A. -1.7413 -3.1804 0.4661 3.6557 -64.6741 -37.8495 -52.3805 -4.2045 -11.6292 1.9558 -13.0394 13.7852 -0.7458 -4.2045 -11.6292 1.9558 5.0140 -41.1260 1.1567 -19.3221 30.3965 -4.8287 -0.0619 -27.5901 7.2766 -10.4375 -1132.4242 -434.1881 -476.2069 4.0410 -30.4417 -38.9128 17.0697 -62.6994 -1.3619 -209.7861 -228.4506 -112.7973 -3.0109 -25.2975 -1.3746 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:1.0968,.0729,1.922;.2876,.5644,1.6785;.8043,-.8631,1.9197;2.0273,.0583,.4147;-.9102,2.4049,-1.5062;-1.0826,2.1009,-.5897;-1.4366,-1.2822,-.3381;-.855,-.9378,-1.0619;-.2342,3.0886,-1.4228;-2.219,-1.6492,-.7677;2.4797,-.0317,-.4573;2.9785,.7866,-.5701;.2469,-.092,-2.1195;-.1243,.8088,-2.016;1.0692,-.0744,-1.5821;.0585,-2.5203,1.6243;.712,-3.1078,1.2251;-.4895,-2.1998,.8753;-1.3317,1.1612,.9439;-1.548,.2832,.5584;-2.0641,1.383,1.5323; 0.000000 0.977557 0.000000 0.980636 1.537158 0.000000 1.771484 2.209011 2.146989 0.000000 4.606378 3.868342 5.035424 4.222006 0.000000 3.895018 3.063145 4.317672 3.853890 0.980828 0.000000 3.655504 3.232599 3.208547 3.789759 3.903406 3.410881 0.000000 3.706077 3.327467 3.413013 3.388229 3.372559 3.083563 0.990385 0.000000 4.696145 4.032569 5.278849 4.204014 0.965050 1.545749 4.661171 4.089923 0.000000 4.603731 4.143262 4.120659 4.726959 4.323622 3.922466 0.965023 1.566239 5.178292 0.000000 2.754002 3.117984 3.024564 0.986456 4.304464 4.153921 4.112807 3.508051 4.246605 4.978925 0.000000 3.203282 3.513705 3.694266 1.550833 4.314708 4.268461 4.881261 4.232097 4.043202 5.743279 0.964967 0.000000 4.133247 3.854520 4.149737 3.100744 2.819524 2.986069 2.724785 1.745879 3.291369 3.214489 2.784203 3.260950 0.000000 4.188138 3.725358 4.375681 3.331803 1.850735 2.149889 2.984887 2.120020 2.358310 3.462233 3.149074 3.423192 0.979748 0.000000 3.507304 3.413215 3.599210 2.218675 3.173469 3.216659 3.047227 2.172239 3.424745 3.735703 1.804500 2.326027 0.982539 1.546884 0.000000 2.809204 3.093726 1.841178 3.462424 5.915746 5.249704 2.760276 3.248775 6.389866 3.415744 4.048228 4.927206 4.466360 4.936355 4.157496 0.000000 3.278815 3.724329 2.351516 3.522872 6.362456 5.800340 3.223736 3.520586 6.804523 3.832639 3.926487 4.850356 4.527430 5.151991 4.148385 0.965117 0.000000 2.962665 2.981635 2.133430 3.412549 5.201158 4.581934 1.792011 2.340760 5.771822 2.448201 3.910569 4.799467 3.735550 4.188603 3.603585 0.981834 1.546043 0.000000 2.835268 1.875647 3.100380 3.574863 2.779826 1.815798 2.761343 2.942212 3.243571 3.408061 4.232399 4.583718 3.667077 3.216059 3.697566 3.993664 4.741302 3.465638 0.000000 2.983022 2.168657 2.949585 3.585237 3.028377 2.199739 1.807415 2.143989 3.677173 2.437771 4.165674 4.692102 3.245612 2.988409 3.399925 3.402433 4.129218 2.717753 0.982997 0.000000 3.443770 2.494438 3.663707 4.443389 3.407058 2.445749 3.315989 3.684875 3.871707 3.808926 5.158091 5.495776 4.566451 4.084456 4.652016 4.444116 5.288504 3.968363 0.965285 1.557059 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:1.3486,.5769,1.6394;.6446,-.1008,1.6685;1.986,.2154,.9876;.6399,1.8497,.6315;-2.9794,-.3034,.3308;-2.2236,-.7246,.7928;.4001,-1.4177,-1.2735;-.1745,-.6465,-1.51;-3.2898,.3861,.9304;.234,-2.0963,-1.9392;.2718,2.4961,-.0163;-.3013,3.0753,.5007;-1.2149,.7527,-1.5981;-1.9136,.4457,-.9838;-.71,1.4131,-1.0743;2.8831,-.5716,-.4144;3.2272,.1083,-1.0067;2.0551,-.8857,-.8384;-.6253,-1.4283,1.2903;-.2509,-1.6155,.401;-.5951,-2.2627,1.7746; 1.3480022 0.9393895 0.8523417 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= 2.65D-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 -6.85067463e-01 -1.25126259e+00 1.83381065e-01 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 0.002563992 0.001038440 0.001046030 -0.003606635 0.002287013 -0.000752618 -0.000601626 -0.002579259 0.000462486 -0.000405529 -0.000027255 0.002469576 -0.002036093 0.000102011 -0.003692451 -0.001465891 -0.001551886 0.003404150 0.000463445 0.000104892 0.002206601 -0.000176103 0.000024232 -0.000555664 0.003947280 0.001978296 0.000118678 -0.002347624 -0.001339755 -0.001026914 0.000983236 -0.001995868 -0.001761575 0.001553755 0.002728065 -0.000943977 0.000196173 -0.001462262 -0.002210063 -0.001015814 0.002218391 -0.000305530 0.001611171 -0.000442187 0.000596768 -0.000112801 -0.000116756 0.003191674 0.002911654 -0.002110840 -0.001335031 -0.002535166 0.001279398 -0.001994382 0.002612514 0.001140734 -0.000148723 -0.000320163 -0.002564896 -0.000682950 -0.002219775 0.001289490 0.001913914 0.003947280 0.001807656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360959272639 -535.360959925367 -0.000000652728 -535.360959923463 0.000000001904 -535.360959934992 -0.000000011530 -535.360959935060 -0.000000000067 -535.360959935081 -0.000000000022 -535.360959935 6 5.335120866486e+02 -2.044597560088e+03 5.862810058317e+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) PT8356.500S Mon Apr 24 16:17:21 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 -0.743201 0.362486 0.372639 0.413199 -0.662381 0.382253 -0.782337 0.432811 0.294927 0.344174 -0.731747 0.306325 -0.790166 0.365976 0.413967 -0.706267 0.307561 0.410001 -0.735111 0.403370 0.341522 -0.00000 -19.13220 -19.13043 -19.12381 -19.12300 -19.12134 -19.11449 -19.11275 -1.02975 -1.01714 -1.01376 -1.01229 -1.00820 -0.99459 -0.99225 -0.55018 -0.53600 -0.53187 -0.53006 -0.52885 -0.51991 -0.51841 -0.43087 -0.42118 -0.41381 -0.39845 -0.39565 -0.39297 -0.37591 -0.33196 -0.32753 -0.32308 -0.32210 -0.32053 -0.31588 -0.31486 0.00719 0.04500 0.05097 0.06212 0.07653 0.09967 0.10516 0.11386 0.11555 0.13716 0.14416 0.14711 0.15623 0.15838 0.16273 0.16949 0.17489 0.18187 0.19540 0.20550 0.21153 0.22219 0.22924 0.24037 0.24300 0.25209 0.25330 0.25994 0.26862 0.27486 0.27603 0.27815 0.28230 0.29027 0.29281 0.33283 0.38080 0.41854 0.43362 0.45565 0.46511 0.47531 0.49652 0.51099 0.52623 0.54052 0.54571 0.56320 0.56952 0.58556 0.59577 0.61194 0.62969 0.63988 0.64923 0.65391 0.90882 0.93403 0.96113 0.97912 0.98719 0.99699 1.01134 1.02148 1.02447 1.03894 1.04645 1.05082 1.05769 1.06683 1.07478 1.07879 1.09623 1.10470 1.11743 1.12397 1.13665 1.22775 1.23949 1.24890 1.27100 1.28151 1.28728 1.29739 1.30298 1.32064 1.34851 1.35692 1.38030 1.38559 1.39832 1.41147 1.42023 1.44697 1.46260 1.49528 1.51041 1.53490 1.58671 1.59463 1.60755 1.61198 1.62256 1.66457 1.70459 1.72437 1.74532 1.75290 1.77018 1.78416 1.80190 1.84537 2.01779 2.02622 2.03217 2.03655 2.05507 2.24020 2.24955 2.28112 2.30443 2.31285 2.33273 2.35537 2.42994 2.43840 2.55063 2.57435 2.57801 2.58679 2.59365 2.67082 2.68807 2.70538 2.72244 2.74828 2.75709 2.77454 2.81074 2.82553 3.06587 3.07955 3.08139 3.09516 3.09696 3.10553 3.12471 3.13283 3.13496 3.14627 3.16170 3.17095 3.18588 3.20290 3.29003 3.30467 3.31350 3.32390 3.32916 3.35725 3.36611 3.68529 3.69740 3.70558 3.70679 3.72743 3.75130 3.76489 3.89764 3.90601 3.91591 3.92115 3.92934 3.93683 3.94446 5.00040 5.01410 5.01528 5.02965 5.03684 5.06232 5.06274 5.34392 5.36464 5.39180 5.41179 5.44590 5.47288 5.48956 5.63447 5.64402 5.66271 5.68397 5.68526 5.72158 5.73058 49.87012 49.87742 49.89384 49.90556 49.92693 49.93850 49.96667 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 -0.741848 0.364679 0.376996 0.402095 -0.698497 0.383882 -0.754480 0.411836 0.310338 0.343922 -0.738104 0.316176 -0.790829 0.387218 0.410699 -0.710761 0.310900 0.400150 -0.714356 0.391330 0.338654 -0.00000 -7.37102624e-01 -1.16062019e+00 3.65056560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8735 -2.9500 0.9279 3.6157 -58.0970 -38.3557 -49.1581 -2.7419 -15.3845 4.5589 -9.5601 10.1813 -0.6212 -2.7419 -15.3845 4.5589 1.4162 -24.6160 -3.5759 -20.1852 32.4240 0.8313 -3.2499 -28.1257 14.5643 -10.9500 -1008.1673 -426.4503 -436.3036 -1.2060 -101.9676 -33.3236 32.6867 -67.1927 12.9654 -263.8491 -216.1867 -113.3517 2.1585 -17.9987 3.0366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3609599 5.601E-9 1.501E-5 5.9611284,7.7021159,-13.6632443,4.8859398,-4.5295456,3.9149739 C01 [X(H14O7)] -1.2369944 0.6942492 0.1071853 0.000000589 -0.000014023 -0.000017558 -0.000020537 0.000013212 -0.000008018 0.000013167 0.000025266 0.000016775 0.000024237 0.000000604 -0.000016776 -0.000004579 0.000006257 -0.000009306 -0.000005940 -0.000005892 0.000014331 -0.000007054 0.000034208 -0.000020302 0.000003792 -0.000007540 0.000004527 -0.000016160 -0.000018198 -0.000001595 0.000013000 -0.000006784 0.000011889 -0.000004918 0.000007030 0.000040756 -0.000019392 -0.000007301 -0.000020400 -0.000016374 -0.000004976 0.000008744 0.000018818 -0.000003817 0.000010734 -0.000009257 0.000012211 -0.000017657 0.000004094 0.000011333 -0.000020574 -0.000005000 0.000013670 0.000003888 0.000010227 -0.000030764 0.000027002 0.000019660 -0.000019693 -0.000004983 0.000001528 -0.000005968 0.000016250 0.000000101 0.000001166 -0.000017727 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:1.0968,.0729,1.922;.2876,.5644,1.6785;.8043,-.8631,1.9197;2.0273,.0583,.4147;-.9102,2.4049,-1.5062;-1.0826,2.1009,-.5897;-1.4366,-1.2822,-.3381;-.855,-.9378,-1.0619;-.2342,3.0886,-1.4228;-2.219,-1.6492,-.7677;2.4797,-.0317,-.4573;2.9785,.7866,-.5701;.2469,-.092,-2.1195;-.1243,.8088,-2.016;1.0692,-.0744,-1.5821;.0585,-2.5203,1.6243;.712,-3.1078,1.2251;-.4895,-2.1998,.8753;-1.3317,1.1612,.9439;-1.548,.2832,.5584;-2.0641,1.383,1.5323; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF19 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:1.0968,.0729,1.922;.2876,.5644,1.6785;.8043,-.8631,1.9197;2.0273,.0583,.4147;-.9102,2.4049,-1.5062;-1.0826,2.1009,-.5897;-1.4366,-1.2822,-.3381;-.855,-.9378,-1.0619;-.2342,3.0886,-1.4228;-2.219,-1.6492,-.7677;2.4797,-.0317,-.4573;2.9785,.7866,-.5701;.2469,-.092,-2.1195;-.1243,.8088,-2.016;1.0692,-.0744,-1.5821;.0585,-2.5203,1.6243;.712,-3.1078,1.2251;-.4895,-2.1998,.8753;-1.3317,1.1612,.9439;-1.548,.2832,.5584;-2.0641,1.383,1.5323; Optimization 7H2O-solo/ CONF19 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/CONF19/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 R23 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 11 11 13 13 16 16 19 19 2 3 4 19 16 11 6 9 14 19 8 10 18 20 13 12 15 14 15 17 18 20 21 0.9776 0.9806 1.7715 1.8756 1.8412 0.9865 0.9808 0.9651 1.8507 1.8158 0.9904 0.965 1.792 1.8074 1.7459 0.965 1.8045 0.9797 0.9825 0.9651 0.9818 0.983 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 8 10 10 18 4 4 12 8 8 14 5 3 3 17 2 2 2 6 6 20 7 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 19 19 19 20 3 4 4 9 14 14 10 18 20 18 20 20 12 15 15 14 15 15 13 17 18 18 6 20 21 20 21 21 19 103.439 103.1163 98.4369 105.1888 93.7078 109.7161 106.44 111.2586 95.5955 122.3582 120.0097 98.0589 105.2521 101.228 110.5597 98.1753 101.8608 104.055 169.3973 109.8754 93.1328 105.1344 112.1454 93.4007 119.3056 99.2763 120.0005 106.1032 162.6656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 7 11 7 1 1 1 5 7 11 7 2 3 4 6 8 15 18 2 3 4 6 8 15 18 19 16 11 19 13 13 16 19 16 11 19 13 13 16 12 13 5 4 1 5 1 12 13 5 4 1 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.7098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7625 179.12 172.8633 170.7091 177.3431 168.8958 165.5335 184.9844 186.3301 191.7183 185.7875 185.3573 175.7223 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 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 2 2 4 4 3 3 3 4 4 4 9 9 9 14 14 14 6 9 10 10 18 18 20 20 8 8 10 10 20 20 8 10 18 4 4 12 12 8 15 2 6 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 19 19 19 11 11 11 11 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 14 14 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 13 13 13 13 14 14 20 20 20 12 15 12 15 17 18 17 18 6 20 21 6 20 21 2 20 21 2 20 21 13 13 14 15 14 15 14 15 3 17 3 17 3 17 19 19 19 8 14 8 14 5 5 7 7 7 83.7873 -31.5232 -170.8498 73.8397 140.658 34.7578 36.6025 -69.2976 -122.2222 -22.664 85.6806 -22.5839 76.9742 -174.6812 -52.2079 -147.786 99.2028 57.1597 -38.4184 -151.4295 3.8922 111.4774 93.2577 -161.4171 -127.2132 -21.888 -28.9736 76.3516 63.9899 -45.72 -165.4825 84.8076 -33.5499 -143.2598 -33.8377 -146.48 78.6087 -34.2505 66.3005 -144.742 -44.1911 30.5672 -73.9114 -50.0074 63.0923 -171.8448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00033 0.00048 0.00083 0.00131 0.00144 0.00222 0.00258 0.00293 0.00352 0.00399 0.00492 0.00505 0.00580 0.00629 0.00706 0.00816 0.00880 0.00921 0.00986 0.01039 0.01086 0.01119 0.01159 0.01204 0.01264 0.01389 0.01405 0.01531 0.01608 0.01692 0.01788 0.01814 0.01865 0.01929 0.02067 0.03867 0.04162 0.05288 0.05390 0.06143 0.06421 0.08149 0.38442 0.40035 0.42956 0.43043 0.44355 0.44819 0.45550 0.45818 0.46919 0.52612 0.52676 0.52755 0.52769 0.52812 Angle between quadratic step and forces= 73.35 degrees. 1 2 3 0.00164410 0.00000249 0.00000000 0.00000296 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 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 D39 D40 D41 D42 D43 D44 D45 D46 1.84732 1.85313 3.34762 3.54446 3.47932 1.86413 1.85350 1.82368 3.49738 3.43136 1.87156 1.82363 3.38641 3.41552 3.29923 1.82352 3.41001 1.85146 1.85673 1.82381 1.85540 1.85760 1.82412 1.80535 1.79972 1.71805 1.83589 1.63551 1.91491 1.85773 1.94183 1.66846 2.13555 2.09456 1.71145 1.83700 1.76676 1.92963 1.71348 1.77781 1.81610 2.95654 1.91769 1.62547 1.83494 1.95731 1.63015 2.08227 1.73270 2.09440 1.85185 2.83905 3.08417 2.96291 3.12623 3.01703 2.97944 3.09522 2.94779 2.88911 3.22859 3.25207 3.34612 3.24260 3.23510 3.06693 1.46236 -0.55018 -2.98189 1.28875 2.45494 0.60664 0.63883 -1.20947 -2.13318 -0.39556 1.49541 -0.39416 1.34345 -3.04876 -0.91120 -2.57935 1.73142 0.99763 -0.67053 -2.64294 0.06793 1.94565 1.62765 -2.81726 -2.22029 -0.38202 -0.50569 1.33259 1.11683 -0.79796 -2.88821 1.48017 -0.58556 -2.50036 -0.59058 -2.55656 1.37198 -0.59778 1.15716 -2.52622 -0.77128 0.53350 -1.29000 -0.87279 1.10117 -2.99926 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 0.00014 -0.00211 0.00106 -0.00008 0.00011 -0.00004 -0.00049 -0.00176 0.00001 -0.00003 0.00119 -0.00149 -0.00061 -0.00003 0.00048 0.00001 -0.00003 -0.00002 -0.00011 0.00004 -0.00002 -0.00014 0.00125 -0.00062 -0.00005 -0.00032 -0.00036 0.00010 -0.00005 0.00075 -0.00063 0.00117 -0.00104 0.00018 -0.00005 -0.00362 0.00025 -0.00030 0.00003 0.00030 -0.00038 0.00078 -0.00011 -0.00128 0.00105 0.00250 0.00063 -0.00216 0.00009 -0.00065 -0.00009 -0.00141 0.00040 0.00017 -0.00023 -0.00057 -0.00035 -0.00004 0.00010 0.00136 -0.00072 0.00004 0.00007 0.00050 -0.00090 0.00289 -0.00110 0.00269 -0.00023 -0.00021 -0.00124 -0.00121 -0.00187 -0.00084 0.00039 -0.00235 -0.00131 -0.00009 0.00141 0.00010 0.00019 0.00103 -0.00028 -0.00019 0.00796 0.00771 0.00305 0.00307 0.00227 0.00229 0.00139 0.00141 -0.00000 0.00023 -0.00069 -0.00046 -0.00038 -0.00015 0.00234 0.00131 0.00227 -0.00351 -0.00340 -0.00247 -0.00236 -0.00878 -0.00855 -0.00159 -0.00261 -0.00469 0.00008 -0.00009 0.00014 -0.00211 0.00106 -0.00008 0.00011 -0.00004 -0.00049 -0.00176 0.00001 -0.00003 0.00119 -0.00149 -0.00061 -0.00003 0.00048 0.00001 -0.00003 -0.00002 -0.00011 0.00004 -0.00002 -0.00013 0.00125 -0.00062 -0.00005 -0.00032 -0.00035 0.00010 -0.00005 0.00075 -0.00063 0.00117 -0.00104 0.00018 -0.00005 -0.00362 0.00024 -0.00030 0.00003 0.00030 -0.00038 0.00078 -0.00011 -0.00128 0.00105 0.00250 0.00063 -0.00216 0.00009 -0.00066 -0.00009 -0.00141 0.00040 0.00017 -0.00023 -0.00058 -0.00035 -0.00004 0.00010 0.00136 -0.00072 0.00004 0.00008 0.00050 -0.00090 0.00289 -0.00110 0.00269 -0.00023 -0.00021 -0.00124 -0.00121 -0.00187 -0.00084 0.00039 -0.00235 -0.00131 -0.00009 0.00141 0.00010 0.00019 0.00103 -0.00028 -0.00019 0.00796 0.00771 0.00305 0.00307 0.00227 0.00229 0.00139 0.00141 -0.00000 0.00023 -0.00069 -0.00046 -0.00038 -0.00015 0.00234 0.00131 0.00227 -0.00351 -0.00340 -0.00247 -0.00236 -0.00878 -0.00855 -0.00159 -0.00261 -0.00469 1.84740 1.85304 3.34776 3.54235 3.48038 1.86406 1.85361 1.82364 3.49689 3.42960 1.87157 1.82360 3.38760 3.41403 3.29862 1.82349 3.41049 1.85147 1.85670 1.82378 1.85529 1.85764 1.82410 1.80522 1.80097 1.71743 1.83584 1.63519 1.91455 1.85783 1.94178 1.66921 2.13493 2.09574 1.71041 1.83718 1.76671 1.92601 1.71373 1.77751 1.81614 2.95684 1.91731 1.62626 1.83483 1.95602 1.63120 2.08477 1.73333 2.09224 1.85194 2.83840 3.08408 2.96150 3.12663 3.01720 2.97921 3.09465 2.94744 2.88907 3.22869 3.25343 3.34539 3.24264 3.23517 3.06743 1.46146 -0.54729 -2.98299 1.29144 2.45471 0.60643 0.63760 -1.21068 -2.13505 -0.39640 1.49580 -0.39651 1.34214 -3.04885 -0.90979 -2.57925 1.73161 0.99865 -0.67081 -2.64313 0.07589 1.95336 1.63070 -2.81419 -2.21802 -0.37973 -0.50430 1.33399 1.11683 -0.79774 -2.88890 1.47971 -0.58593 -2.50050 -0.58824 -2.55525 1.37425 -0.60130 1.15376 -2.52869 -0.77364 0.52472 -1.29855 -0.87439 1.09856 -3.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.006047 0.001645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.513817e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.4530796585 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) -0.0181959827 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977557 0.000000 0.980636 1.537158 0.000000 1.771484 2.209011 2.146989 0.000000 4.606378 3.868342 5.035424 4.222006 0.000000 3.895018 3.063145 4.317672 3.853890 0.980828 0.000000 3.655504 3.232599 3.208547 3.789759 3.903406 3.410881 0.000000 3.706077 3.327467 3.413013 3.388229 3.372559 3.083563 0.990385 0.000000 4.696145 4.032569 5.278849 4.204014 0.965050 1.545749 4.661171 4.089923 0.000000 4.603731 4.143262 4.120659 4.726959 4.323622 3.922466 0.965023 1.566239 5.178292 0.000000 2.754002 3.117984 3.024564 0.986456 4.304464 4.153921 4.112807 3.508051 4.246605 4.978925 0.000000 3.203282 3.513705 3.694266 1.550833 4.314708 4.268461 4.881261 4.232097 4.043202 5.743279 0.964967 0.000000 4.133247 3.854520 4.149737 3.100744 2.819524 2.986069 2.724785 1.745879 3.291369 3.214489 2.784203 3.260950 0.000000 4.188138 3.725358 4.375681 3.331803 1.850735 2.149889 2.984887 2.120020 2.358310 3.462233 3.149074 3.423192 0.979748 0.000000 3.507304 3.413215 3.599210 2.218675 3.173469 3.216659 3.047227 2.172239 3.424745 3.735703 1.804500 2.326027 0.982539 1.546884 0.000000 2.809204 3.093726 1.841178 3.462424 5.915746 5.249704 2.760276 3.248775 6.389866 3.415744 4.048228 4.927206 4.466360 4.936355 4.157496 0.000000 3.278815 3.724329 2.351516 3.522872 6.362456 5.800340 3.223736 3.520586 6.804523 3.832639 3.926487 4.850356 4.527430 5.151991 4.148385 0.965117 0.000000 2.962665 2.981635 2.133430 3.412549 5.201158 4.581934 1.792011 2.340760 5.771822 2.448201 3.910569 4.799467 3.735550 4.188603 3.603585 0.981834 1.546043 0.000000 2.835268 1.875647 3.100380 3.574863 2.779826 1.815798 2.761343 2.942212 3.243571 3.408061 4.232399 4.583718 3.667077 3.216059 3.697566 3.993664 4.741302 3.465638 0.000000 2.983022 2.168657 2.949585 3.585237 3.028377 2.199739 1.807415 2.143989 3.677173 2.437771 4.165674 4.692102 3.245612 2.988409 3.399925 3.402433 4.129218 2.717753 0.982997 0.000000 3.443770 2.494438 3.663707 4.443389 3.407058 2.445749 3.315989 3.684875 3.871707 3.808926 5.158091 5.495776 4.566451 4.084456 4.652016 4.444116 5.288504 3.968363 0.965285 1.557059 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:1.3486,.5769,1.6394;.6446,-.1008,1.6685;1.986,.2154,.9876;.6399,1.8497,.6315;-2.9794,-.3034,.3308;-2.2236,-.7246,.7928;.4001,-1.4177,-1.2735;-.1745,-.6465,-1.51;-3.2898,.3861,.9304;.234,-2.0963,-1.9392;.2718,2.4961,-.0163;-.3013,3.0753,.5007;-1.2149,.7527,-1.5981;-1.9136,.4457,-.9838;-.71,1.4131,-1.0743;2.8831,-.5716,-.4144;3.2272,.1083,-1.0067;2.0551,-.8857,-.8384;-.6253,-1.4283,1.2903;-.2509,-1.6155,.401;-.5951,-2.2627,1.7746; 1.3480022 0.9393895 0.8523417 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= 2.65D-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 -535.360959935075 -535.360959935 1 5.335120819485e+02 -2.044597549869e+03 5.862810003121e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 3.00D+01 1.57D+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= 1.30D+00 1.76D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.15D-02 1.72D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.27D-05 5.74D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.76D-08 2.55D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.51D-11 6.56D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.02D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.946 -0.306 76.365 -0.919 -0.363 73.789 71.700 -0.364 71.411 -1.223 -0.034 68.889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1770.200S Mon Apr 24 16:21:05 2023 -19.13220 -19.13043 -19.12381 -19.12300 -19.12134 -19.11449 -19.11275 -1.02975 -1.01714 -1.01376 -1.01229 -1.00820 -0.99459 -0.99225 -0.55018 -0.53600 -0.53187 -0.53006 -0.52885 -0.51991 -0.51841 -0.43087 -0.42118 -0.41381 -0.39845 -0.39565 -0.39297 -0.37591 -0.33196 -0.32753 -0.32308 -0.32210 -0.32053 -0.31588 -0.31486 0.00719 0.04500 0.05097 0.06212 0.07653 0.09967 0.10516 0.11386 0.11555 0.13716 0.14416 0.14711 0.15623 0.15838 0.16273 0.16949 0.17489 0.18187 0.19540 0.20550 0.21153 0.22219 0.22924 0.24037 0.24300 0.25209 0.25330 0.25994 0.26862 0.27486 0.27603 0.27815 0.28230 0.29027 0.29281 0.33283 0.38080 0.41854 0.43362 0.45565 0.46511 0.47531 0.49652 0.51099 0.52623 0.54052 0.54571 0.56320 0.56952 0.58556 0.59577 0.61194 0.62969 0.63988 0.64923 0.65391 0.90882 0.93403 0.96113 0.97912 0.98719 0.99699 1.01134 1.02148 1.02447 1.03894 1.04645 1.05082 1.05769 1.06683 1.07478 1.07879 1.09623 1.10470 1.11743 1.12397 1.13665 1.22775 1.23949 1.24890 1.27100 1.28151 1.28728 1.29739 1.30298 1.32064 1.34851 1.35692 1.38030 1.38559 1.39832 1.41147 1.42023 1.44697 1.46260 1.49528 1.51041 1.53490 1.58671 1.59463 1.60755 1.61198 1.62256 1.66457 1.70459 1.72437 1.74532 1.75290 1.77018 1.78416 1.80190 1.84537 2.01779 2.02622 2.03217 2.03655 2.05507 2.24020 2.24955 2.28112 2.30443 2.31285 2.33273 2.35537 2.42994 2.43840 2.55063 2.57435 2.57801 2.58679 2.59365 2.67082 2.68807 2.70538 2.72244 2.74828 2.75709 2.77454 2.81074 2.82553 3.06587 3.07955 3.08139 3.09516 3.09696 3.10553 3.12471 3.13283 3.13496 3.14627 3.16170 3.17095 3.18588 3.20290 3.29003 3.30467 3.31350 3.32390 3.32916 3.35725 3.36611 3.68529 3.69740 3.70558 3.70679 3.72743 3.75130 3.76489 3.89764 3.90601 3.91591 3.92115 3.92934 3.93683 3.94446 5.00040 5.01410 5.01528 5.02965 5.03684 5.06232 5.06274 5.34392 5.36464 5.39180 5.41179 5.44590 5.47288 5.48956 5.63447 5.64402 5.66271 5.68397 5.68526 5.72158 5.73058 49.87012 49.87742 49.89384 49.90556 49.92693 49.93850 49.96667 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 -0.741848 0.364679 0.376996 0.402095 -0.698497 0.383882 -0.754480 0.411836 0.310338 0.343922 -0.738104 0.316176 -0.790830 0.387218 0.410699 -0.710761 0.310900 0.400150 -0.714356 0.391330 0.338654 -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 -0.000173 -0.004277 0.001278 -0.019832 0.007087 0.000289 0.015628 0.00000 -7.37102475e-01 -1.16062010e+00 3.65056715e-01 7.79459992e+01 -3.06152121e-01 7.63649475e+01 -9.18826812e-01 -3.63181111e-01 7.37893773e+01 -16.5825 -13.0528 -0.0013 0.0007 0.0009 10.2205 35.2747 38.6125 48.3162 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 34.9294 38.3707 48.0405 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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:1.0968,.0729,1.922;.2876,.5644,1.6785;.8043,-.8631,1.9197;2.0273,.0583,.4147;-.9102,2.4049,-1.5062;-1.0826,2.1009,-.5897;-1.4366,-1.2822,-.3381;-.855,-.9378,-1.0619;-.2342,3.0886,-1.4228;-2.219,-1.6492,-.7677;2.4797,-.0317,-.4573;2.9785,.7866,-.5701;.2469,-.092,-2.1195;-.1243,.8088,-2.016;1.0692,-.0744,-1.5821;.0585,-2.5203,1.6243;.712,-3.1078,1.2251;-.4895,-2.1998,.8753;-1.3317,1.1612,.9439;-1.548,.2832,.5584;-2.0641,1.383,1.5323; 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:1.0968,.0729,1.922;.2876,.5644,1.6785;.8043,-.8631,1.9197;2.0273,.0583,.4147;-.9102,2.4049,-1.5062;-1.0826,2.1009,-.5897;-1.4366,-1.2822,-.3381;-.855,-.9378,-1.0619;-.2342,3.0886,-1.4228;-2.219,-1.6492,-.7677;2.4797,-.0317,-.4573;2.9785,.7866,-.5701;.2469,-.092,-2.1195;-.1243,.8088,-2.016;1.0692,-.0744,-1.5821;.0585,-2.5203,1.6243;.712,-3.1078,1.2251;-.4895,-2.1998,.8753;-1.3317,1.1612,.9439;-1.548,.2832,.5584;-2.0641,1.383,1.5323; 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/ CONF19 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 35 389.4530796585 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) -0.0181959827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977557 0.000000 0.980636 1.537158 0.000000 1.771484 2.209011 2.146989 0.000000 4.606378 3.868342 5.035424 4.222006 0.000000 3.895018 3.063145 4.317672 3.853890 0.980828 0.000000 3.655504 3.232599 3.208547 3.789759 3.903406 3.410881 0.000000 3.706077 3.327467 3.413013 3.388229 3.372559 3.083563 0.990385 0.000000 4.696145 4.032569 5.278849 4.204014 0.965050 1.545749 4.661171 4.089923 0.000000 4.603731 4.143262 4.120659 4.726959 4.323622 3.922466 0.965023 1.566239 5.178292 0.000000 2.754002 3.117984 3.024564 0.986456 4.304464 4.153921 4.112807 3.508051 4.246605 4.978925 0.000000 3.203282 3.513705 3.694266 1.550833 4.314708 4.268461 4.881261 4.232097 4.043202 5.743279 0.964967 0.000000 4.133247 3.854520 4.149737 3.100744 2.819524 2.986069 2.724785 1.745879 3.291369 3.214489 2.784203 3.260950 0.000000 4.188138 3.725358 4.375681 3.331803 1.850735 2.149889 2.984887 2.120020 2.358310 3.462233 3.149074 3.423192 0.979748 0.000000 3.507304 3.413215 3.599210 2.218675 3.173469 3.216659 3.047227 2.172239 3.424745 3.735703 1.804500 2.326027 0.982539 1.546884 0.000000 2.809204 3.093726 1.841178 3.462424 5.915746 5.249704 2.760276 3.248775 6.389866 3.415744 4.048228 4.927206 4.466360 4.936355 4.157496 0.000000 3.278815 3.724329 2.351516 3.522872 6.362456 5.800340 3.223736 3.520586 6.804523 3.832639 3.926487 4.850356 4.527430 5.151991 4.148385 0.965117 0.000000 2.962665 2.981635 2.133430 3.412549 5.201158 4.581934 1.792011 2.340760 5.771822 2.448201 3.910569 4.799467 3.735550 4.188603 3.603585 0.981834 1.546043 0.000000 2.835268 1.875647 3.100380 3.574863 2.779826 1.815798 2.761343 2.942212 3.243571 3.408061 4.232399 4.583718 3.667077 3.216059 3.697566 3.993664 4.741302 3.465638 0.000000 2.983022 2.168657 2.949585 3.585237 3.028377 2.199739 1.807415 2.143989 3.677173 2.437771 4.165674 4.692102 3.245612 2.988409 3.399925 3.402433 4.129218 2.717753 0.982997 0.000000 3.443770 2.494438 3.663707 4.443389 3.407058 2.445749 3.315989 3.684875 3.871707 3.808926 5.158091 5.495776 4.566451 4.084456 4.652016 4.444116 5.288504 3.968363 0.965285 1.557059 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:1.3486,.5769,1.6394;.6446,-.1008,1.6685;1.986,.2154,.9876;.6399,1.8497,.6315;-2.9794,-.3034,.3308;-2.2236,-.7246,.7928;.4001,-1.4177,-1.2735;-.1745,-.6465,-1.51;-3.2898,.3861,.9304;.234,-2.0963,-1.9392;.2718,2.4961,-.0163;-.3013,3.0753,.5007;-1.2149,.7527,-1.5981;-1.9136,.4457,-.9838;-.71,1.4131,-1.0743;2.8831,-.5716,-.4144;3.2272,.1083,-1.0067;2.0551,-.8857,-.8384;-.6253,-1.4283,1.2903;-.2509,-1.6155,.401;-.5951,-2.2627,1.7746; 1.3480022 0.9393895 0.8523417 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= 2.65D-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 -535.360959935079 -535.360959935 1 5.335120889194e+02 -2.044597551903e+03 5.862809953760e+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. PT42.800S Mon Apr 24 16:21:10 2023 -19.13220 -19.13043 -19.12381 -19.12300 -19.12134 -19.11449 -19.11275 -1.02975 -1.01714 -1.01376 -1.01229 -1.00820 -0.99459 -0.99225 -0.55018 -0.53600 -0.53187 -0.53006 -0.52885 -0.51991 -0.51841 -0.43087 -0.42118 -0.41381 -0.39845 -0.39565 -0.39297 -0.37591 -0.33197 -0.32753 -0.32308 -0.32210 -0.32053 -0.31588 -0.31486 0.00719 0.04500 0.05097 0.06212 0.07653 0.09967 0.10516 0.11386 0.11555 0.13716 0.14416 0.14711 0.15623 0.15838 0.16273 0.16949 0.17489 0.18187 0.19540 0.20550 0.21153 0.22219 0.22924 0.24037 0.24300 0.25209 0.25330 0.25994 0.26862 0.27486 0.27603 0.27815 0.28230 0.29027 0.29281 0.33283 0.38080 0.41854 0.43362 0.45565 0.46511 0.47531 0.49652 0.51099 0.52623 0.54052 0.54571 0.56320 0.56952 0.58556 0.59577 0.61194 0.62969 0.63988 0.64923 0.65391 0.90882 0.93403 0.96113 0.97912 0.98719 0.99699 1.01134 1.02148 1.02447 1.03894 1.04645 1.05082 1.05769 1.06683 1.07478 1.07879 1.09623 1.10470 1.11743 1.12397 1.13665 1.22775 1.23949 1.24890 1.27100 1.28151 1.28728 1.29739 1.30298 1.32064 1.34851 1.35692 1.38030 1.38559 1.39832 1.41147 1.42023 1.44697 1.46260 1.49528 1.51041 1.53490 1.58671 1.59463 1.60755 1.61198 1.62256 1.66457 1.70459 1.72437 1.74532 1.75290 1.77018 1.78416 1.80190 1.84537 2.01779 2.02622 2.03217 2.03655 2.05507 2.24020 2.24955 2.28112 2.30443 2.31285 2.33273 2.35537 2.42994 2.43840 2.55063 2.57435 2.57801 2.58679 2.59365 2.67082 2.68807 2.70538 2.72244 2.74828 2.75709 2.77454 2.81074 2.82553 3.06587 3.07955 3.08139 3.09516 3.09696 3.10553 3.12471 3.13283 3.13496 3.14627 3.16170 3.17095 3.18588 3.20290 3.29003 3.30467 3.31350 3.32390 3.32916 3.35725 3.36611 3.68529 3.69740 3.70558 3.70679 3.72743 3.75130 3.76489 3.89764 3.90601 3.91591 3.92115 3.92934 3.93683 3.94446 5.00040 5.01410 5.01528 5.02965 5.03684 5.06232 5.06274 5.34392 5.36464 5.39180 5.41179 5.44590 5.47288 5.48956 5.63447 5.64402 5.66271 5.68397 5.68526 5.72158 5.73058 49.87012 49.87742 49.89384 49.90556 49.92693 49.93850 49.96667 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 -0.741848 0.364679 0.376997 0.402095 -0.698497 0.383882 -0.754480 0.411836 0.310338 0.343922 -0.738104 0.316176 -0.790829 0.387218 0.410699 -0.710761 0.310900 0.400150 -0.714356 0.391330 0.338654 -0.00000 -1.8735 -2.9500 0.9279 3.6157 -58.0970 -38.3557 -49.1581 -2.7419 -15.3845 4.5589 -9.5601 10.1813 -0.6212 -2.7419 -15.3845 4.5589 1.4162 -24.6160 -3.5759 -20.1852 32.4240 0.8313 -3.2499 -28.1257 14.5643 -10.9500 -1008.1673 -426.4503 -436.3036 -1.2060 -101.9676 -33.3236 32.6867 -67.1927 12.9654 -263.8491 -216.1867 -113.3517 2.1585 -17.9987 3.0366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3609599 RMSD=1.326e-09 Dipole=-1.2369944,0.6942491,0.1071852 Quadrupole=5.9611285,7.7021161,-13.6632446,4.8859397,-4.5295459,3.9149744 PG=C01[X(H14O7)] 0 1.0967877396 0.0729240113 1.9220431594 0 0.2876410696 0.5644243812 1.6784721932 0 0.8042957671 -0.8630725643 1.9196680772 0 2.027304336 0.058277185 0.4147008402 0 -0.9102010216 2.4049174613 -1.506151532 0 -1.0825865929 2.1008760329 -0.5897093605 0 -1.4365931481 -1.2822408127 -0.3380945008 0 -0.854967588 -0.9378015672 -1.0619286886 0 -0.2342230641 3.0886025286 -1.4227846733 0 -2.2189682588 -1.6491519774 -0.7676695359 0 2.4796691403 -0.0316953436 -0.4572890699 0 2.9784602151 0.7866162813 -0.5701379693 0 0.24693142 -0.0919875539 -2.1195259403 0 -0.1243341085 0.808758514 -2.0159655236 0 1.0692457429 -0.0743837134 -1.5820577538 0 0.0585234419 -2.5203296802 1.6242732097 0 0.7119869467 -3.1077683019 1.2250833868 0 -0.4894937982 -2.1998339581 0.8753015849 0 -1.3317297097 1.161203396 0.9439349747 0 -1.5479826288 0.2831854855 0.5584444648 0 -2.0641169417 1.3830155376 1.5323086745 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:1.0968,.0729,1.922;.2876,.5644,1.6785;.8043,-.8631,1.9197;2.0273,.0583,.4147;-.9102,2.4049,-1.5062;-1.0826,2.1009,-.5897;-1.4366,-1.2822,-.3381;-.855,-.9378,-1.0619;-.2342,3.0886,-1.4228;-2.219,-1.6492,-.7677;2.4797,-.0317,-.4573;2.9785,.7866,-.5701;.2469,-.092,-2.1195;-.1243,.8088,-2.016;1.0692,-.0744,-1.5821;.0585,-2.5203,1.6243;.712,-3.1078,1.2251;-.4895,-2.1998,.8753;-1.3317,1.1612,.9439;-1.548,.2832,.5584;-2.0641,1.383,1.5323; 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/ CONF19 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 35 389.4530796585 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) -0.0181959827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977557 0.000000 0.980636 1.537158 0.000000 1.771484 2.209011 2.146989 0.000000 4.606378 3.868342 5.035424 4.222006 0.000000 3.895018 3.063145 4.317672 3.853890 0.980828 0.000000 3.655504 3.232599 3.208547 3.789759 3.903406 3.410881 0.000000 3.706077 3.327467 3.413013 3.388229 3.372559 3.083563 0.990385 0.000000 4.696145 4.032569 5.278849 4.204014 0.965050 1.545749 4.661171 4.089923 0.000000 4.603731 4.143262 4.120659 4.726959 4.323622 3.922466 0.965023 1.566239 5.178292 0.000000 2.754002 3.117984 3.024564 0.986456 4.304464 4.153921 4.112807 3.508051 4.246605 4.978925 0.000000 3.203282 3.513705 3.694266 1.550833 4.314708 4.268461 4.881261 4.232097 4.043202 5.743279 0.964967 0.000000 4.133247 3.854520 4.149737 3.100744 2.819524 2.986069 2.724785 1.745879 3.291369 3.214489 2.784203 3.260950 0.000000 4.188138 3.725358 4.375681 3.331803 1.850735 2.149889 2.984887 2.120020 2.358310 3.462233 3.149074 3.423192 0.979748 0.000000 3.507304 3.413215 3.599210 2.218675 3.173469 3.216659 3.047227 2.172239 3.424745 3.735703 1.804500 2.326027 0.982539 1.546884 0.000000 2.809204 3.093726 1.841178 3.462424 5.915746 5.249704 2.760276 3.248775 6.389866 3.415744 4.048228 4.927206 4.466360 4.936355 4.157496 0.000000 3.278815 3.724329 2.351516 3.522872 6.362456 5.800340 3.223736 3.520586 6.804523 3.832639 3.926487 4.850356 4.527430 5.151991 4.148385 0.965117 0.000000 2.962665 2.981635 2.133430 3.412549 5.201158 4.581934 1.792011 2.340760 5.771822 2.448201 3.910569 4.799467 3.735550 4.188603 3.603585 0.981834 1.546043 0.000000 2.835268 1.875647 3.100380 3.574863 2.779826 1.815798 2.761343 2.942212 3.243571 3.408061 4.232399 4.583718 3.667077 3.216059 3.697566 3.993664 4.741302 3.465638 0.000000 2.983022 2.168657 2.949585 3.585237 3.028377 2.199739 1.807415 2.143989 3.677173 2.437771 4.165674 4.692102 3.245612 2.988409 3.399925 3.402433 4.129218 2.717753 0.982997 0.000000 3.443770 2.494438 3.663707 4.443389 3.407058 2.445749 3.315989 3.684875 3.871707 3.808926 5.158091 5.495776 4.566451 4.084456 4.652016 4.444116 5.288504 3.968363 0.965285 1.557059 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:1.3486,.5769,1.6394;.6446,-.1008,1.6685;1.986,.2154,.9876;.6399,1.8497,.6315;-2.9794,-.3034,.3308;-2.2236,-.7246,.7928;.4001,-1.4177,-1.2735;-.1745,-.6465,-1.51;-3.2898,.3861,.9304;.234,-2.0963,-1.9392;.2718,2.4961,-.0163;-.3013,3.0753,.5007;-1.2149,.7527,-1.5981;-1.9136,.4457,-.9838;-.71,1.4131,-1.0743;2.8831,-.5716,-.4144;3.2272,.1083,-1.0067;2.0551,-.8857,-.8384;-.6253,-1.4283,1.2903;-.2509,-1.6155,.401;-.5951,-2.2627,1.7746; 1.3480022 0.9393895 0.8523417 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= 2.65D-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 -535.360959935079 -535.360959935 1 5.335120889194e+02 -2.044597551903e+03 5.862809953760e+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 7.8659 157.62 0.0316 0.000 35 36 0.68462 -535.071892178 2 Singlet-A 7.8951 157.04 0.0594 0.000 34 36 0.68584 3 Singlet-A 7.9844 155.28 0.0496 0.000 32 36 0.23456 33 36 0.62856 33 38 0.14785 4 Singlet-A 8.0270 154.46 0.0592 0.000 32 36 0.62440 32 37 -0.14688 33 36 -0.24555 5 Singlet-A 8.0733 153.57 0.0865 0.000 30 36 -0.11668 31 36 0.65946 31 37 0.15432 6 Singlet-A 8.1270 152.56 0.0523 0.000 30 36 0.66692 31 36 0.11951 7 Singlet-A 8.2670 149.97 0.1937 0.000 29 36 0.67968 8 Singlet-A 8.9443 138.62 0.0118 0.000 31 36 -0.14210 31 37 0.22767 31 40 -0.10509 34 37 -0.11434 35 37 0.59266 35 40 -0.11466 9 Singlet-A 8.9866 137.97 0.0020 0.000 32 36 0.11657 32 37 0.24911 32 40 0.10611 33 38 0.19583 34 37 0.51481 34 38 -0.14917 35 37 0.12379 35 38 -0.19000 10 Singlet-A 9.0187 137.47 0.0443 0.000 32 37 -0.20583 33 36 -0.14881 33 37 -0.17243 33 38 0.40225 34 37 -0.21019 35 38 -0.35634 11 Singlet-A 9.1011 136.23 0.0023 0.000 31 37 0.13502 32 36 0.12615 32 37 0.50611 32 40 0.14357 34 37 -0.35938 35 38 -0.16991 12 Singlet-A 9.1167 136.00 0.0166 0.000 31 36 -0.13405 31 37 0.54436 31 40 -0.13634 32 37 -0.16418 34 37 0.11649 35 37 -0.27133 35 38 -0.15169 13 Singlet-A 9.1581 135.38 0.0161 0.000 31 37 -0.11917 33 37 0.12193 33 38 -0.11460 34 38 0.54359 35 37 0.11025 35 38 -0.33451 14 Singlet-A 9.1837 135.01 0.0183 0.000 31 37 0.12327 33 37 -0.28873 33 38 0.32546 34 38 0.36804 35 38 0.33970 15 Singlet-A 9.2336 134.27 0.0081 0.000 33 37 0.58435 33 38 0.32095 35 38 0.13497 16 Singlet-A 9.3159 133.09 0.0348 0.000 29 36 0.13044 29 38 0.23275 30 37 0.53396 30 39 -0.22147 34 39 -0.20381 17 Singlet-A 9.3360 132.80 0.0024 0.000 29 37 0.18264 29 39 -0.20655 30 36 0.12077 30 37 -0.14360 30 38 0.50518 30 40 -0.10739 32 38 -0.21848 18 Singlet-A 9.4048 131.83 0.0166 0.000 28 36 0.30210 29 37 0.18513 31 38 0.24974 32 38 0.44824 34 39 -0.20750 35 39 0.19855 19 Singlet-A 9.4139 131.70 0.0153 0.000 29 37 0.17460 30 37 0.25152 30 38 -0.16594 34 39 0.47863 35 39 0.28946 20 Singlet-A 9.4243 131.56 0.0163 0.000 28 36 -0.20804 29 37 0.11147 29 39 -0.13646 30 37 0.16607 30 38 0.20282 31 38 -0.26525 32 38 0.41467 34 39 0.18699 35 39 -0.19031 PT1644S Mon Apr 24 16:24:37 2023 -19.13220 -19.13043 -19.12381 -19.12300 -19.12134 -19.11449 -19.11275 -1.02975 -1.01714 -1.01376 -1.01229 -1.00820 -0.99459 -0.99225 -0.55018 -0.53600 -0.53187 -0.53006 -0.52885 -0.51991 -0.51841 -0.43087 -0.42118 -0.41381 -0.39845 -0.39565 -0.39297 -0.37591 -0.33197 -0.32753 -0.32308 -0.32210 -0.32053 -0.31588 -0.31486 0.00719 0.04500 0.05097 0.06212 0.07653 0.09967 0.10516 0.11386 0.11555 0.13716 0.14416 0.14711 0.15623 0.15838 0.16273 0.16949 0.17489 0.18187 0.19540 0.20550 0.21153 0.22219 0.22924 0.24037 0.24300 0.25209 0.25330 0.25994 0.26862 0.27486 0.27603 0.27815 0.28230 0.29027 0.29281 0.33283 0.38080 0.41854 0.43362 0.45565 0.46511 0.47531 0.49652 0.51099 0.52623 0.54052 0.54571 0.56320 0.56952 0.58556 0.59577 0.61194 0.62969 0.63988 0.64923 0.65391 0.90882 0.93403 0.96113 0.97912 0.98719 0.99699 1.01134 1.02148 1.02447 1.03894 1.04645 1.05082 1.05769 1.06683 1.07478 1.07879 1.09623 1.10470 1.11743 1.12397 1.13665 1.22775 1.23949 1.24890 1.27100 1.28151 1.28728 1.29739 1.30298 1.32064 1.34851 1.35692 1.38030 1.38559 1.39832 1.41147 1.42023 1.44697 1.46260 1.49528 1.51041 1.53490 1.58671 1.59463 1.60755 1.61198 1.62256 1.66457 1.70459 1.72437 1.74532 1.75290 1.77018 1.78416 1.80190 1.84537 2.01779 2.02622 2.03217 2.03655 2.05507 2.24020 2.24955 2.28112 2.30443 2.31285 2.33273 2.35537 2.42994 2.43840 2.55063 2.57435 2.57801 2.58679 2.59365 2.67082 2.68807 2.70538 2.72244 2.74828 2.75709 2.77454 2.81074 2.82553 3.06587 3.07955 3.08139 3.09516 3.09696 3.10553 3.12471 3.13283 3.13496 3.14627 3.16170 3.17095 3.18588 3.20290 3.29003 3.30467 3.31350 3.32390 3.32916 3.35725 3.36611 3.68529 3.69740 3.70558 3.70679 3.72743 3.75130 3.76489 3.89764 3.90601 3.91591 3.92115 3.92934 3.93683 3.94446 5.00040 5.01410 5.01528 5.02965 5.03684 5.06232 5.06274 5.34392 5.36464 5.39180 5.41179 5.44590 5.47288 5.48956 5.63447 5.64402 5.66271 5.68397 5.68526 5.72158 5.73058 49.87012 49.87742 49.89384 49.90556 49.92693 49.93850 49.96667 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 -0.741848 0.364679 0.376997 0.402095 -0.698497 0.383882 -0.754480 0.411836 0.310338 0.343922 -0.738104 0.316176 -0.790829 0.387218 0.410699 -0.710761 0.310900 0.400150 -0.714356 0.391330 0.338654 -0.00000 -1.8735 -2.9500 0.9279 3.6157 -58.0970 -38.3557 -49.1581 -2.7419 -15.3845 4.5589 -9.5601 10.1813 -0.6212 -2.7419 -15.3845 4.5589 1.4162 -24.6160 -3.5759 -20.1852 32.4240 0.8313 -3.2499 -28.1257 14.5643 -10.9500 -1008.1673 -426.4503 -436.3036 -1.2060 -101.9676 -33.3236 32.6867 -67.1927 12.9654 -263.8491 -216.1867 -113.3517 2.1585 -17.9987 3.0366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3609599 RMSD=1.326e-09 PG=C01 [X(H14O7)] 0 1.0967877396 0.0729240113 1.9220431594 0 0.2876410696 0.5644243812 1.6784721932 0 0.8042957671 -0.8630725643 1.9196680772 0 2.027304336 0.058277185 0.4147008402 0 -0.9102010216 2.4049174613 -1.506151532 0 -1.0825865929 2.1008760329 -0.5897093605 0 -1.4365931481 -1.2822408127 -0.3380945008 0 -0.854967588 -0.9378015672 -1.0619286886 0 -0.2342230641 3.0886025286 -1.4227846733 0 -2.2189682588 -1.6491519774 -0.7676695359 0 2.4796691403 -0.0316953436 -0.4572890699 0 2.9784602151 0.7866162813 -0.5701379693 0 0.24693142 -0.0919875539 -2.1195259403 0 -0.1243341085 0.808758514 -2.0159655236 0 1.0692457429 -0.0743837134 -1.5820577538 0 0.0585234419 -2.5203296802 1.6242732097 0 0.7119869467 -3.1077683019 1.2250833868 0 -0.4894937982 -2.1998339581 0.8753015849 0 -1.3317297097 1.161203396 0.9439349747 0 -1.5479826288 0.2831854855 0.5584444648 0 -2.0641169417 1.3830155376 1.5323086745 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:1.0968,.0729,1.922;.2876,.5644,1.6785;.8043,-.8631,1.9197;2.0273,.0583,.4147;-.9102,2.4049,-1.5062;-1.0826,2.1009,-.5897;-1.4366,-1.2822,-.3381;-.855,-.9378,-1.0619;-.2342,3.0886,-1.4228;-2.219,-1.6492,-.7677;2.4797,-.0317,-.4573;2.9785,.7866,-.5701;.2469,-.092,-2.1195;-.1243,.8088,-2.016;1.0692,-.0744,-1.5821;.0585,-2.5203,1.6243;.712,-3.1078,1.2251;-.4895,-2.1998,.8753;-1.3317,1.1612,.9439;-1.548,.2832,.5584;-2.0641,1.383,1.5323; 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/ CONF19 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 35 389.4530796585 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) -0.0181959827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977557 0.000000 0.980636 1.537158 0.000000 1.771484 2.209011 2.146989 0.000000 4.606378 3.868342 5.035424 4.222006 0.000000 3.895018 3.063145 4.317672 3.853890 0.980828 0.000000 3.655504 3.232599 3.208547 3.789759 3.903406 3.410881 0.000000 3.706077 3.327467 3.413013 3.388229 3.372559 3.083563 0.990385 0.000000 4.696145 4.032569 5.278849 4.204014 0.965050 1.545749 4.661171 4.089923 0.000000 4.603731 4.143262 4.120659 4.726959 4.323622 3.922466 0.965023 1.566239 5.178292 0.000000 2.754002 3.117984 3.024564 0.986456 4.304464 4.153921 4.112807 3.508051 4.246605 4.978925 0.000000 3.203282 3.513705 3.694266 1.550833 4.314708 4.268461 4.881261 4.232097 4.043202 5.743279 0.964967 0.000000 4.133247 3.854520 4.149737 3.100744 2.819524 2.986069 2.724785 1.745879 3.291369 3.214489 2.784203 3.260950 0.000000 4.188138 3.725358 4.375681 3.331803 1.850735 2.149889 2.984887 2.120020 2.358310 3.462233 3.149074 3.423192 0.979748 0.000000 3.507304 3.413215 3.599210 2.218675 3.173469 3.216659 3.047227 2.172239 3.424745 3.735703 1.804500 2.326027 0.982539 1.546884 0.000000 2.809204 3.093726 1.841178 3.462424 5.915746 5.249704 2.760276 3.248775 6.389866 3.415744 4.048228 4.927206 4.466360 4.936355 4.157496 0.000000 3.278815 3.724329 2.351516 3.522872 6.362456 5.800340 3.223736 3.520586 6.804523 3.832639 3.926487 4.850356 4.527430 5.151991 4.148385 0.965117 0.000000 2.962665 2.981635 2.133430 3.412549 5.201158 4.581934 1.792011 2.340760 5.771822 2.448201 3.910569 4.799467 3.735550 4.188603 3.603585 0.981834 1.546043 0.000000 2.835268 1.875647 3.100380 3.574863 2.779826 1.815798 2.761343 2.942212 3.243571 3.408061 4.232399 4.583718 3.667077 3.216059 3.697566 3.993664 4.741302 3.465638 0.000000 2.983022 2.168657 2.949585 3.585237 3.028377 2.199739 1.807415 2.143989 3.677173 2.437771 4.165674 4.692102 3.245612 2.988409 3.399925 3.402433 4.129218 2.717753 0.982997 0.000000 3.443770 2.494438 3.663707 4.443389 3.407058 2.445749 3.315989 3.684875 3.871707 3.808926 5.158091 5.495776 4.566451 4.084456 4.652016 4.444116 5.288504 3.968363 0.965285 1.557059 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:1.3486,.5769,1.6394;.6446,-.1008,1.6685;1.986,.2154,.9876;.6399,1.8497,.6315;-2.9794,-.3034,.3308;-2.2236,-.7246,.7928;.4001,-1.4177,-1.2735;-.1745,-.6465,-1.51;-3.2898,.3861,.9304;.234,-2.0963,-1.9392;.2718,2.4961,-.0163;-.3013,3.0753,.5007;-1.2149,.7527,-1.5981;-1.9136,.4457,-.9838;-.71,1.4131,-1.0743;2.8831,-.5716,-.4144;3.2272,.1083,-1.0067;2.0551,-.8857,-.8384;-.6253,-1.4283,1.2903;-.2509,-1.6155,.401;-.5951,-2.2627,1.7746; 1.3480022 0.9393895 0.8523417 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= 1.52D-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 -535.366460062952 -535.380049858004 -0.013589795052 -535.380113623557 -0.000063765553 -535.380125871259 -0.000012247702 -535.380132528954 -0.000006657695 -535.380132577861 -0.000000048907 -535.380132585864 -0.000000008003 -535.380132586149 -0.000000000284 -535.380132586 8 5.334654983843e+02 -2.044746737176e+03 5.864575985329e+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. PT474.800S Mon Apr 24 16:25:37 2023 -19.13188 -19.13005 -19.12362 -19.12285 -19.12103 -19.11432 -19.11249 -1.02877 -1.01612 -1.01266 -1.01118 -1.00706 -0.99346 -0.99107 -0.54910 -0.53486 -0.53076 -0.52886 -0.52768 -0.51877 -0.51727 -0.43090 -0.42131 -0.41398 -0.39860 -0.39588 -0.39324 -0.37618 -0.33215 -0.32768 -0.32335 -0.32232 -0.32068 -0.31608 -0.31509 0.00616 0.04356 0.04914 0.06058 0.07494 0.09823 0.10358 0.11300 0.11466 0.13623 0.14246 0.14648 0.15486 0.15712 0.16112 0.16726 0.17217 0.18013 0.19254 0.20252 0.20847 0.21919 0.22628 0.23482 0.23616 0.24796 0.24844 0.25405 0.26625 0.27208 0.27325 0.27509 0.27920 0.28518 0.29091 0.31913 0.36207 0.40140 0.42279 0.43805 0.44732 0.45502 0.47743 0.48986 0.49658 0.50270 0.51861 0.52382 0.53397 0.53910 0.54395 0.56199 0.56802 0.57277 0.59188 0.60015 0.62082 0.63110 0.64025 0.65231 0.66378 0.67611 0.70092 0.71674 0.72917 0.73765 0.74740 0.75884 0.77329 0.79228 0.80323 0.81993 0.83000 0.85215 0.86069 0.86263 0.87702 0.87850 0.89600 0.90236 0.91286 0.91787 0.92446 0.93504 0.94220 0.94700 0.96412 0.98114 0.98362 0.98446 0.99651 1.01162 1.02142 1.02435 1.03682 1.04748 1.05099 1.06494 1.07713 1.08543 1.09667 1.09959 1.10999 1.11442 1.13129 1.13685 1.15881 1.16318 1.18205 1.20375 1.22045 1.22601 1.23531 1.26641 1.27750 1.29029 1.29737 1.31522 1.32510 1.33425 1.35087 1.37153 1.38008 1.39561 1.41075 1.43611 1.44922 1.45441 1.48799 1.50764 1.51917 1.53357 1.53614 1.56325 1.57259 1.58062 1.58969 1.59950 1.63286 1.63411 1.66043 1.67603 1.69591 1.74350 1.76869 1.82380 1.84921 1.85917 1.90083 1.91727 2.02250 2.04729 2.12242 2.15578 2.17335 2.20060 2.22441 2.26215 2.27613 2.33370 2.35363 2.68378 2.70928 2.72302 2.73637 2.73980 2.76336 2.77716 2.78592 2.81258 2.82284 2.86350 2.87887 2.93376 2.96266 3.07369 3.10414 3.11750 3.14163 3.16168 3.18866 3.19874 3.21518 3.24353 3.24935 3.27546 3.28273 3.29526 3.31469 3.32414 3.34816 3.37326 3.38651 3.39840 3.40804 3.43906 3.45427 3.46492 3.47331 3.48306 3.49852 3.50762 3.51622 3.52946 3.54425 3.54954 3.56788 3.58452 3.60436 3.63144 3.77994 3.79137 3.82130 3.84416 3.85900 3.91781 3.95507 4.01192 4.03522 4.04776 4.05658 4.06921 4.11512 4.14290 4.15060 4.16661 4.18835 4.19637 4.22537 4.25776 4.26796 4.31527 4.32390 4.33351 4.34540 4.35882 4.38325 4.42091 4.63450 4.64199 4.64591 4.65083 4.65263 4.75496 4.75803 4.83492 4.85110 4.86154 4.88352 4.88651 4.89099 4.91626 5.01273 5.01483 5.02697 5.04135 5.05486 5.11235 5.15051 5.15284 5.16695 5.19929 5.21312 5.21772 5.23502 5.25333 5.26618 5.28340 5.29483 5.30084 5.30649 5.31971 5.33088 5.35059 5.36366 5.36441 5.38433 5.38988 5.39697 5.41166 5.41487 5.42541 5.44527 5.45994 5.46859 5.55539 5.56698 5.57928 5.57977 5.59311 5.59974 5.60329 5.61132 5.61551 5.64619 5.67754 5.70024 5.70458 5.72688 5.74626 5.75239 5.77380 5.78959 5.82898 5.86849 5.89441 5.90471 5.95776 6.93435 6.94402 6.94865 6.96008 6.97653 6.99204 7.00687 7.01251 7.01272 7.04955 7.07990 7.08438 7.09051 7.15925 14.35399 14.35742 14.37073 14.37744 14.37875 14.38151 14.38608 14.38752 14.39711 14.40028 14.41185 14.41694 14.44193 14.45507 14.45972 14.46101 14.46758 14.47775 14.48148 14.51341 14.52057 14.67004 14.67428 14.68255 14.68555 14.68944 14.69787 14.70480 15.05419 15.05889 15.06538 15.07114 15.07190 15.08110 15.08733 49.99752 50.00691 50.01295 50.02931 50.04380 50.07108 50.07312 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 -0.816074 0.396441 0.418417 0.486721 -0.746579 0.457614 -0.760864 0.472777 0.283513 0.299519 -0.791217 0.293448 -0.860494 0.424399 0.446522 -0.761974 0.285070 0.465778 -0.728860 0.445202 0.290640 -0.00000 -1.7908 -2.8977 0.8763 3.5174 -57.0941 -38.1253 -48.5240 -2.5887 -14.6714 4.3606 -9.1796 9.7892 -0.6096 -2.5887 -14.6714 4.3606 1.5566 -23.9004 -3.4407 -19.3566 31.2378 0.7338 -3.4175 -27.1248 13.8580 -10.7925 -990.8235 -424.6751 -430.5282 -1.2205 -96.0583 -32.5764 31.1562 -63.4044 12.2969 -261.6681 -215.5165 -112.4015 2.3619 -17.9948 3.5736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801326 RMSD=7.889e-09 Dipole=-1.2125266,0.6582739,0.107002 Quadrupole=5.7484501,7.3121962,-13.0606462,4.6636592,-4.3245588,3.7514135 PG=C01 [X(H14O7)] 0 1.0967877396 0.0729240113 1.9220431594 0 0.2876410696 0.5644243812 1.6784721932 0 0.8042957671 -0.8630725643 1.9196680772 0 2.027304336 0.058277185 0.4147008402 0 -0.9102010216 2.4049174613 -1.506151532 0 -1.0825865929 2.1008760329 -0.5897093605 0 -1.4365931481 -1.2822408127 -0.3380945008 0 -0.854967588 -0.9378015672 -1.0619286886 0 -0.2342230641 3.0886025286 -1.4227846733 0 -2.2189682588 -1.6491519774 -0.7676695359 0 2.4796691403 -0.0316953436 -0.4572890699 0 2.9784602151 0.7866162813 -0.5701379693 0 0.24693142 -0.0919875539 -2.1195259403 0 -0.1243341085 0.808758514 -2.0159655236 0 1.0692457429 -0.0743837134 -1.5820577538 0 0.0585234419 -2.5203296802 1.6242732097 0 0.7119869467 -3.1077683019 1.2250833868 0 -0.4894937982 -2.1998339581 0.8753015849 0 -1.3317297097 1.161203396 0.9439349747 0 -1.5479826288 0.2831854855 0.5584444648 0 -2.0641169417 1.3830155376 1.5323086745