Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF16 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:-1.6877,1.6202,-.433;-.86,2.1078,-.2012;-2.3249,2.2871,-.7076;.3109,.0761,1.6211;-1.4927,-.4608,1.5158;-1.287,-1.1869,.9024;-.4108,-.1095,-2.139;.4995,.1391,-1.9442;-1.7301,.2742,.9261;-.9446,.5299,-1.622;1.238,.3601,1.5075;1.6306,-.3408,.9513;-.5224,-2.2448,-.4873;-.5404,-1.5245,-1.1615;-.9215,-3.0118,-.9096;2.1642,-1.8733,.0663;2.3819,-2.4052,.8387;1.2505,-2.1413,-.1565;.7096,2.6544,.2076;.9905,1.8265,.6699;.5806,3.2927,.9167; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071483/Gau-37856.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071483/" 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/ CONF16 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 1 2 4 4 5 5 6 7 7 7 11 11 12 13 13 13 16 16 19 19 2 3 9 10 19 5 11 6 9 13 8 10 14 12 20 16 14 15 18 17 18 20 21 0.9882 0.9624 1.9133 1.7762 1.7116 1.8847 0.9762 0.9725 0.9718 1.9066 0.9636 0.9802 1.7247 0.9772 1.7069 1.8484 0.9869 0.9622 1.8065 0.9628 0.9778 0.989 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 9 4 4 6 5 8 8 10 1 4 4 12 6 6 6 14 14 15 12 12 17 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 9 10 9 10 10 6 9 9 13 10 14 14 5 12 20 20 14 15 18 15 18 18 17 18 18 20 21 21 106.2433 101.4831 96.2835 132.4926 120.7522 93.0329 92.6034 92.9937 103.5112 163.51 103.8619 99.6705 101.2609 163.2838 103.8331 99.7477 113.2734 94.911 126.5704 103.1955 105.9271 95.8085 122.2212 98.002 93.8167 104.0443 96.012 105.3576 104.4025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 11 7 13 11 1 5 1 11 7 13 11 2 4 10 12 14 18 20 2 4 10 12 14 18 20 19 11 7 16 13 16 19 19 11 7 16 13 16 19 4 2 6 6 4 4 1 4 2 6 6 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4583 172.7515 172.0219 170.4303 168.3965 172.6803 173.532 187.5186 188.6003 186.8713 182.9815 185.86 176.1369 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 9 9 3 3 9 9 10 10 2 3 10 6 6 9 9 4 9 4 6 5 5 5 8 8 8 10 10 10 4 4 20 20 4 4 12 12 6 6 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 9 9 9 11 11 11 11 6 6 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 16 16 8 14 8 14 8 14 20 21 20 21 20 21 5 5 5 12 20 12 20 13 13 1 1 14 15 18 6 15 18 6 15 18 17 18 17 18 2 21 2 21 12 17 12 17 12 17 8.2072 109.2433 120.9585 -138.0054 -93.3359 7.7002 164.2904 58.2734 21.9464 -84.0705 -71.2681 -177.285 -54.3036 -179.277 42.7388 -3.7858 111.3238 -107.3081 7.8015 -36.3012 57.4081 36.1354 -57.2669 -44.989 -158.9858 52.1615 94.9457 -134.2399 -8.2945 -10.4616 120.3528 -113.7018 -86.8802 17.4058 167.3153 -88.3986 -18.9907 87.1635 89.6086 -164.2373 -21.8341 75.234 73.7137 170.7818 -173.6556 -76.5875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 392.7777214409 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= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00069 0.00142 0.00271 0.00521 0.00562 0.00591 0.00747 0.00908 0.00956 0.01315 0.01473 0.01642 0.02064 0.02500 0.03018 0.03204 0.03699 0.03982 0.04256 0.04452 0.04948 0.05068 0.05365 0.05441 0.05633 0.05742 0.05853 0.06211 0.06341 0.06568 0.07024 0.07200 0.07293 0.07534 0.07746 0.08112 0.08611 0.09497 0.10529 0.11683 0.12988 0.16791 0.46165 0.46802 0.47512 0.48156 0.49126 0.49882 0.51506 0.51891 0.53461 0.54861 0.54909 0.54960 0.55128 0.61981 -2.74414971e-08 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 1.86518 1.82340 3.52748 3.36631 3.32527 3.51036 1.85353 1.84630 1.84659 3.55180 1.82398 1.85800 3.31153 1.85347 3.32217 3.46440 1.86572 1.82344 3.38807 1.82358 1.85598 1.86720 1.82381 1.85992 1.77448 1.91285 2.21573 2.08731 1.57805 1.64632 1.66312 1.81129 2.88193 1.83498 1.93254 1.78957 2.90337 1.80476 1.71639 1.85832 1.66348 2.14925 1.72118 1.85367 1.90627 2.11377 1.91472 1.68469 1.83517 1.71343 1.95611 1.83660 2.95962 3.02470 3.01505 2.97642 2.97940 2.99141 3.00480 3.04026 3.29541 3.14213 3.11215 3.09592 3.23024 3.15907 -0.52460 1.47997 1.66192 -2.61669 -2.29847 -0.29390 2.52694 0.62347 0.17413 -1.72935 -1.43103 2.94868 -0.81540 -2.93267 1.10658 -0.01290 1.86297 -1.82651 0.04937 -0.94600 0.73880 0.65994 -1.01175 -0.85279 -2.83018 1.07397 2.23135 -1.85676 0.50473 0.30469 2.49976 -1.42193 -1.70613 0.17141 2.81561 -1.59003 -0.20424 1.79340 1.64173 -2.64381 -0.20301 1.74047 1.49793 -2.84178 -2.60568 -0.66220 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00182 -0.00052 0.00062 -0.00074 0.00006 -0.00006 -0.00011 0.00123 -0.00000 0.00005 -0.00054 0.00001 0.00037 0.00018 0.00007 0.00002 -0.00028 -0.00001 0.00006 -0.00003 0.00000 0.00019 -0.00074 0.00009 0.00484 -0.00371 -0.00062 0.00166 0.00121 0.00010 -0.00085 -0.00003 0.00184 0.00115 -0.00207 0.00006 -0.00046 0.00297 -0.00192 0.00351 0.00212 -0.00032 -0.00122 -0.00250 0.00098 -0.00073 0.00016 -0.00008 -0.00192 0.00001 0.00062 0.00039 0.00053 0.00013 0.00088 -0.00015 0.00001 -0.00073 -0.00076 0.00102 0.00029 -0.00102 0.00074 -0.00013 -0.00266 -0.00024 -0.00575 -0.00334 -0.00171 0.00070 0.00828 0.00863 0.00219 0.00254 0.00295 0.00330 -0.00234 -0.00527 -0.00244 -0.00206 0.00103 -0.00235 0.00074 0.01808 0.01976 -0.00001 -0.00205 -0.01570 -0.01519 -0.01700 0.00024 0.00305 -0.00140 -0.00107 0.00174 -0.00271 0.00005 0.00010 -0.00009 -0.00004 -0.00086 -0.00299 -0.00039 -0.00252 -0.00018 0.00065 -0.00175 -0.00092 -0.00583 -0.00500 -0.00001 -0.00000 -0.00151 0.00036 -0.00039 0.00100 -0.00008 0.00002 0.00009 -0.00052 0.00000 -0.00005 0.00038 -0.00001 -0.00019 -0.00028 -0.00006 -0.00002 0.00019 0.00001 -0.00006 0.00001 -0.00001 -0.00027 0.00055 0.00025 -0.00490 0.00374 0.00060 -0.00179 -0.00123 -0.00001 0.00071 0.00005 -0.00164 -0.00107 0.00199 -0.00003 0.00026 -0.00291 0.00177 -0.00357 -0.00217 0.00030 0.00127 0.00265 -0.00063 0.00074 -0.00017 -0.00002 0.00201 -0.00003 -0.00045 -0.00026 -0.00057 0.00001 -0.00071 0.00016 0.00008 0.00076 0.00079 -0.00135 -0.00009 0.00090 -0.00082 0.00034 0.00170 -0.00037 0.00513 0.00306 0.00095 -0.00112 -0.00828 -0.00861 -0.00198 -0.00231 -0.00274 -0.00306 0.00185 0.00510 0.00229 0.00240 -0.00065 0.00260 -0.00044 -0.01875 -0.02048 0.00023 0.00241 0.01630 0.01596 0.01761 0.00049 -0.00249 0.00219 0.00160 -0.00138 0.00330 -0.00024 -0.00023 0.00004 0.00006 0.00053 0.00276 0.00004 0.00227 0.00018 -0.00027 0.00158 0.00113 0.00585 0.00541 -0.00002 0.00000 0.00031 -0.00016 0.00023 0.00026 -0.00002 -0.00004 -0.00002 0.00071 -0.00000 -0.00000 -0.00017 0.00000 0.00018 -0.00010 0.00001 -0.00000 -0.00009 0.00000 0.00000 -0.00002 -0.00000 -0.00007 -0.00019 0.00034 -0.00006 0.00003 -0.00001 -0.00014 -0.00002 0.00012 -0.00009 0.00004 0.00020 0.00008 -0.00007 0.00003 -0.00020 0.00006 -0.00014 -0.00007 -0.00005 -0.00002 0.00005 0.00017 0.00035 0.00002 -0.00001 -0.00010 0.00009 -0.00002 0.00017 0.00013 -0.00004 0.00014 0.00018 0.00001 0.00009 0.00002 0.00003 -0.00033 0.00018 -0.00011 -0.00007 0.00020 -0.00096 -0.00061 -0.00063 -0.00029 -0.00076 -0.00041 -0.00001 0.00002 0.00021 0.00023 0.00021 0.00023 -0.00049 -0.00016 -0.00016 0.00036 0.00040 0.00026 0.00030 -0.00068 -0.00072 0.00022 0.00036 0.00060 0.00075 0.00062 0.00072 0.00056 0.00080 0.00052 0.00036 0.00060 -0.00020 -0.00013 -0.00005 0.00002 -0.00033 -0.00023 -0.00035 -0.00025 -0.00001 0.00037 -0.00017 0.00022 0.00002 0.00040 1.86516 1.82340 3.52779 3.36615 3.32550 3.51062 1.85351 1.84626 1.84657 3.55251 1.82397 1.85800 3.31136 1.85347 3.32236 3.46430 1.86573 1.82344 3.38798 1.82358 1.85599 1.86718 1.82380 1.85985 1.77429 1.91320 2.21567 2.08734 1.57803 1.64617 1.66310 1.81141 2.88184 1.83502 1.93274 1.78965 2.90330 1.80479 1.71619 1.85838 1.66334 2.14918 1.72113 1.85366 1.90633 2.11394 1.91507 1.68471 1.83516 1.71332 1.95620 1.83659 2.95979 3.02483 3.01501 2.97656 2.97959 2.99142 3.00489 3.04028 3.29544 3.14180 3.11233 3.09580 3.23017 3.15927 -0.52556 1.47936 1.66129 -2.61698 -2.29923 -0.29431 2.52693 0.62349 0.17434 -1.72911 -1.43083 2.94891 -0.81589 -2.93283 1.10643 -0.01254 1.86338 -1.82625 0.04966 -0.94667 0.73808 0.66017 -1.01139 -0.85219 -2.82943 1.07459 2.23207 -1.85620 0.50552 0.30521 2.50013 -1.42133 -1.70633 0.17128 2.81556 -1.59001 -0.20457 1.79317 1.64138 -2.64406 -0.20302 1.74085 1.49776 -2.84156 -2.60567 -0.66180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001410 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.086309e-09 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 1 2 4 4 5 5 6 7 7 7 11 11 12 13 13 13 16 16 19 19 2 3 9 10 19 5 11 6 9 13 8 10 14 12 20 16 14 15 18 17 18 20 21 0.987 0.9649 1.8667 1.7814 1.7597 1.8576 0.9808 0.977 0.9772 1.8795 0.9652 0.9832 1.7524 0.9808 1.758 1.8333 0.9873 0.9649 1.7929 0.965 0.9821 0.9881 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 9 4 4 6 5 8 8 10 1 4 4 12 6 6 6 14 14 15 12 12 17 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 9 10 9 10 10 6 9 9 13 10 14 14 5 12 20 20 14 15 18 15 18 18 17 18 18 20 21 21 106.5655 101.6701 109.5985 126.9517 119.5939 90.4154 94.327 95.29 103.7794 165.1227 105.1369 110.7263 102.5346 166.351 103.4054 98.3417 106.474 95.3106 123.1431 98.6165 106.2076 109.2213 121.1102 109.7051 96.5255 105.1475 98.1722 112.0768 105.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 1 11 7 13 11 1 5 1 11 7 13 2 4 10 12 14 18 20 2 4 10 12 14 18 19 11 7 16 13 16 19 19 11 7 16 13 16 4 2 6 6 4 4 1 4 2 6 6 4 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.5739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.3023 172.7495 170.5363 170.7072 171.3954 172.1621 174.1939 188.8131 180.0309 178.313 177.3829 185.0793 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 9 9 3 3 9 9 10 10 2 3 10 6 6 9 9 4 9 4 6 5 5 5 8 8 8 10 10 10 4 4 20 20 4 4 12 12 6 6 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 9 9 9 11 11 11 11 6 6 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 16 8 14 8 14 8 14 20 21 20 21 20 21 5 5 5 12 20 12 20 13 13 1 1 14 15 18 6 15 18 6 15 18 17 18 17 18 2 21 2 21 12 17 12 17 12 -30.0576 84.7961 95.221 -149.9253 -131.6929 -16.8392 144.7832 35.7222 9.9767 -99.0843 -81.9922 168.9469 -46.7191 -168.0294 63.4025 -0.7393 106.7405 -104.6513 2.8285 -54.2016 42.3303 37.8119 -57.9689 -48.8613 -162.1575 61.5341 127.847 -106.3846 28.9187 17.4574 143.2259 -81.4709 -97.754 9.8212 161.3227 -91.1021 -11.7024 102.7544 94.0643 -151.479 -11.6315 99.7217 85.8251 -162.8218 -149.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188784247 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:-1.6877,1.6202,-.433;-.86,2.1078,-.2012;-2.3249,2.2871,-.7076;.3109,.0761,1.6211;-1.4927,-.4608,1.5158;-1.287,-1.1869,.9024;-.4108,-.1095,-2.139;.4995,.1391,-1.9442;-1.7301,.2742,.9261;-.9446,.5299,-1.6221;1.238,.3601,1.5076;1.6306,-.3408,.9513;-.5224,-2.2448,-.4873;-.5404,-1.5245,-1.1615;-.9215,-3.0118,-.9096;2.1642,-1.8733,.0663;2.3819,-2.4052,.8387;1.2505,-2.1413,-.1564;.7096,2.6544,.2076;.9905,1.8265,.6699;.5806,3.2927,.9167; 0.000000 0.988188 0.000000 0.962375 1.560355 0.000000 3.255430 2.969758 4.154371 0.000000 2.857734 3.153773 3.631413 1.884739 0.000000 3.134296 3.500722 3.967107 2.159725 0.972456 0.000000 2.744598 2.978757 3.384674 3.833224 3.827748 3.343482 0.000000 3.043279 2.960080 3.757733 3.570826 4.037390 3.612886 0.963564 0.000000 1.913344 2.321684 2.659832 2.165145 0.971753 1.526938 3.358975 3.637067 0.000000 1.776236 2.125029 2.414396 3.507117 3.335860 3.072029 0.980248 1.530336 2.678717 0.000000 3.730037 3.221141 4.616776 0.976248 2.851415 3.022310 4.029469 3.536793 3.025728 3.819264 0.000000 4.095477 3.677881 5.030304 1.537548 3.176174 3.038120 3.710936 3.145409 3.416607 3.743216 0.977153 0.000000 4.037309 4.375061 4.882221 3.244369 2.852462 1.906617 2.701967 2.974884 3.130761 3.027372 3.723389 3.214019 0.000000 3.425816 3.770604 4.233007 3.321008 3.034184 2.220645 1.724673 2.112171 3.001445 2.143748 3.719940 3.252398 0.986872 0.000000 4.719116 5.168726 5.485291 4.178253 3.565957 2.597550 3.193123 3.608029 3.849807 3.612698 4.677117 4.136452 0.962239 1.555953 0.000000 5.224076 5.006600 6.169255 3.106784 4.179587 3.616703 3.821684 3.295886 4.529502 4.276686 2.814795 1.848364 2.768011 2.990624 3.430745 0.000000 5.863702 5.653157 6.823700 3.325362 4.387696 3.866398 4.683662 4.214408 4.908717 5.073005 3.066379 2.199727 3.196676 3.649169 3.786449 0.962758 0.000000 4.781090 4.744564 5.718235 2.993190 3.625710 2.910498 3.289253 2.993361 3.986308 3.755214 3.004307 2.147837 1.806470 2.144317 2.458227 0.977825 1.529690 0.000000 2.688271 1.711571 3.190754 2.967306 4.033170 4.384580 3.794873 3.316842 3.483421 3.255404 2.689462 3.220693 5.099354 4.571648 6.001236 4.757747 5.366070 4.839844 0.000000 2.903698 2.064492 3.619622 2.104925 3.480490 3.784338 3.688047 3.149927 3.142801 3.267835 1.706867 2.277332 4.494843 4.114191 5.436889 3.928166 4.457785 4.061267 0.988977 0.000000 3.124752 2.174663 3.477376 3.303881 4.329747 4.853304 4.679236 4.258740 3.801493 4.050293 3.062918 3.782328 5.818256 5.364763 6.733390 5.469764 5.976332 5.579303 0.962740 1.542269 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:-2.0605,-1.1807,.1541;-2.2668,-.2713,-.1729;-2.8869,-1.6727,.121;-.0204,1.1538,1.147;-.08,-.4768,2.0903;.6906,-.8312,1.6146;.0315,-1.532,-1.5875;.079,-.6368,-1.9408;-.8356,-.8058,1.5753;-.7581,-1.5138,-1.0069;.0073,1.902,.5205;.8117,1.7343,-.0083;1.9746,-1.2492,.2686;1.3047,-1.4532,-.4268;2.587,-1.9914,.2712;2.4583,1.2902,-.721;3.0101,1.7546,-.0831;2.4291,.3722,-.3855;-2.2991,1.3417,-.7443;-1.438,1.6121,-.3399;-2.9648,1.7879,-.2109; 1.3534968 0.9963555 0.8560561 -19.12711 -19.12676 -19.12568 -19.12360 -19.12198 -19.11594 -19.11513 -1.03026 -1.02114 -1.01814 -1.00846 -1.00605 -1.00395 -0.99247 -0.54577 -0.54237 -0.53220 -0.52798 -0.52517 -0.52272 -0.52085 -0.43471 -0.42307 -0.41547 -0.40360 -0.39457 -0.39188 -0.37519 -0.32903 -0.32751 -0.32434 -0.32363 -0.32229 -0.31803 -0.31452 0.00652 0.04294 0.05716 0.06182 0.07810 0.08841 0.11194 0.11316 0.12234 0.12643 0.14553 0.14853 0.15465 0.16379 0.16740 0.17677 0.18373 0.19071 0.19641 0.20150 0.21471 0.21919 0.22161 0.23886 0.24201 0.25193 0.25937 0.26347 0.27082 0.27336 0.27906 0.28049 0.29371 0.29537 0.29781 0.36377 0.36887 0.40580 0.43895 0.44925 0.46616 0.47561 0.51452 0.52296 0.52670 0.52976 0.55369 0.56019 0.56383 0.58507 0.60076 0.60879 0.63388 0.64285 0.66688 0.69399 0.90217 0.93789 0.94859 0.95944 0.96458 0.98110 0.99042 1.00664 1.02022 1.02921 1.04168 1.05239 1.06072 1.07179 1.08393 1.09152 1.09879 1.11354 1.11818 1.12121 1.14543 1.20701 1.23254 1.24863 1.27246 1.27804 1.28951 1.30891 1.32336 1.33845 1.34869 1.35917 1.39990 1.41262 1.42097 1.43219 1.44930 1.46087 1.46329 1.49700 1.54310 1.55056 1.56049 1.58251 1.59441 1.61388 1.63338 1.66373 1.68088 1.70669 1.72162 1.74406 1.77462 1.78705 1.82852 1.84160 2.02056 2.02340 2.03866 2.05386 2.07307 2.20221 2.25687 2.28585 2.30575 2.33063 2.35761 2.37314 2.41001 2.45025 2.55042 2.55717 2.60812 2.62381 2.64534 2.68328 2.69303 2.70970 2.73869 2.74985 2.76403 2.80194 2.81001 2.83364 3.05593 3.06713 3.08772 3.09937 3.10748 3.12035 3.12508 3.13557 3.14961 3.15991 3.16829 3.17699 3.19418 3.22083 3.30688 3.31805 3.32609 3.33159 3.35749 3.36812 3.37811 3.66555 3.67600 3.70855 3.72841 3.74511 3.74701 3.80231 3.90241 3.90980 3.91820 3.92723 3.94281 3.95209 3.96009 4.99516 5.00487 5.02320 5.02671 5.04037 5.04842 5.06545 5.35296 5.38447 5.39708 5.41648 5.46360 5.48695 5.49830 5.65280 5.66022 5.66247 5.67567 5.68153 5.73133 5.77764 49.87620 49.89162 49.90077 49.91643 49.92629 49.92880 49.97635 1-A. -0.7443 -2.4750 0.1308 2.5878 -26.3102 -49.2837 -64.1816 -1.1527 1.2893 0.4374 20.2816 -2.6919 -17.5897 -1.1527 1.2893 0.4374 -20.2568 -19.5738 -18.9311 3.7403 -12.7426 26.1878 1.2098 4.6599 11.9160 -0.0817 -590.2997 -574.9058 -472.9623 0.7780 19.3288 -12.6742 -26.1390 1.8023 1.5265 -119.5755 -241.8594 -199.9196 33.8776 4.6343 -1.5016 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:-1.5367,1.6592,-.4934;-.702,2.1038,-.2111;-2.1789,2.3599,-.6601;.1879,.0551,1.8637;-1.5247,-.4665,1.3681;-1.2162,-1.1821,.7788;-.977,-.2682,-2.3873;-.1973,.0179,-2.8791;-1.676,.285,.7622;-1.1783,.472,-1.7722;1.1271,.3269,1.9421;1.6028,-.3406,1.4034;-.3646,-2.1974,-.5541;-.5739,-1.5746,-1.2911;-.678,-3.0649,-.8375;2.2153,-1.6536,.2801;2.558,-2.3917,.7988;1.3339,-1.9497,-.0364;.8958,2.5586,.369;1.0512,1.7897,.9699;.8656,3.3305,.9476; 0.000000 0.987013 0.000000 0.964899 1.564701 0.000000 3.332227 3.048606 4.157324 0.000000 2.825664 3.126896 3.539824 1.857603 0.000000 3.129635 3.470127 3.942479 2.163127 0.977019 0.000000 2.759514 3.230778 3.366675 4.419506 3.800316 3.304020 0.000000 3.190578 3.424111 3.786272 4.758559 4.476131 3.982270 0.965206 0.000000 1.866664 2.281224 2.565336 2.177214 0.977172 1.537604 3.273208 3.939184 0.000000 1.781374 2.308031 2.408739 3.906446 3.295848 3.040607 0.983211 1.547238 2.589584 0.000000 3.847417 3.337510 4.672631 0.980848 2.826812 3.020146 4.850190 5.009322 3.041542 4.374017 0.000000 4.177791 3.727455 5.084445 1.539522 3.130179 3.007442 4.585817 4.659290 3.398929 4.298808 0.980812 0.000000 4.031274 4.328073 4.906292 3.350342 2.834919 1.879532 2.730800 3.215735 3.100783 3.044931 3.850778 3.339223 0.000000 3.467120 3.835844 4.295844 3.631616 3.033666 2.202475 1.752384 2.280278 2.981392 2.187560 4.118535 3.677089 0.987298 0.000000 4.813868 5.206632 5.631396 4.216684 3.511853 2.539062 3.211388 3.728670 3.844084 3.692408 4.742246 4.200661 0.964925 1.561299 0.000000 5.064665 4.782279 6.024997 3.088233 4.071843 3.499360 4.384607 4.312211 4.374049 4.499666 2.805110 1.833283 2.765397 3.202234 3.407610 0.000000 5.903105 5.644229 6.866131 3.569023 4.549564 3.963279 5.211141 5.188869 5.009248 5.363857 3.278059 2.342040 3.226389 3.852750 3.688094 0.964995 0.000000 4.634038 4.539502 5.594792 2.990478 3.513451 2.785107 3.700595 3.781143 3.832952 3.897360 3.023314 2.175956 1.792889 2.314025 2.435830 0.982144 1.546329 0.000000 2.733149 1.759659 3.248433 3.000430 4.001043 4.315242 4.369804 4.266230 3.455115 3.638828 2.740097 3.158324 5.006035 4.690334 5.962922 4.414913 5.239557 4.547672 0.000000 2.975849 2.137053 3.662659 2.133781 3.447360 3.742899 4.429340 4.417385 3.121632 3.771806 1.758019 2.242894 4.497167 4.367112 5.461177 3.699682 4.447972 3.882836 0.988079 0.000000 3.262013 2.303137 3.577049 3.467925 4.506360 4.972479 5.240855 5.171734 3.970959 4.443638 3.174664 3.771993 5.858829 5.580622 6.816894 5.206555 5.969070 5.391493 0.965117 1.552016 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:-2.0265,-1.0862,.2438;-2.2071,-.234,-.2202;-2.8832,-1.5026,.3978;-.0357,1.4413,1.1111;-.0396,-.1716,2.0327;.7494,-.5205,1.574;.0245,-2.4271,-1.0253;-.003,-2.1925,-1.9611;-.7873,-.5574,1.5358;-.7564,-1.9826,-.6261;-.0155,2.1858,.4728;.7765,1.9954,-.0736;2.0045,-1.0878,.2951;1.3653,-1.631,-.2255;2.7447,-1.6703,.5047;2.239,1.3569,-.976;3.0333,1.813,-.6723;2.2649,.4778,-.5387;-2.1759,1.3481,-.9898;-1.4103,1.7298,-.4952;-2.9349,1.8887,-.7385; 1.1669569 1.0790785 0.7932917 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -2.92847798e-01 -9.73724167e-01 5.14655946e-02 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 -0.000828983 -0.002347788 0.001002824 0.000570251 0.000819163 -0.000045301 -0.002049737 0.001422066 -0.000759133 -0.002962509 -0.000924849 0.000518272 0.000411967 0.000196395 0.002914515 0.001061487 -0.003175544 -0.001863021 -0.000572499 -0.001655261 -0.001912273 0.002943522 0.000786342 -0.000376117 -0.000934621 0.003137805 -0.002287624 -0.001697992 0.001660104 0.001344242 0.001639190 0.001749282 0.001455552 0.001461453 -0.001923272 -0.000939928 0.000674338 0.000629948 0.002332362 -0.000434624 0.000666653 -0.001026108 -0.001083008 -0.002492261 -0.000839974 0.001397913 0.001649172 -0.000461801 0.002163947 -0.001760257 0.001779257 -0.003202414 -0.000567328 -0.001063300 0.000654332 0.000257831 -0.001613019 0.000550992 -0.000822600 0.000354300 0.000236993 0.002694399 0.001486274 0.003202414 0.001592422 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361127292946 -535.361127677255 -0.000000384308 -535.361127677156 0.000000000099 -535.361127681958 -0.000000004802 -535.361127682083 -0.000000000125 -535.361127682 5 5.335137461561e+02 -2.038011437060e+03 5.831869478286e+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) PT5680.600S Mon Apr 24 19:02:46 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 -0.789650 0.434949 0.351164 0.353493 -0.710120 0.369277 -0.673945 0.305119 0.367140 0.396797 -0.778153 0.401421 -0.773246 0.411892 0.344131 -0.723758 0.314137 0.407087 -0.761213 0.436916 0.316563 -0.00000 -19.12980 -19.12909 -19.12533 -19.12269 -19.12263 -19.11382 -19.11234 -1.02782 -1.02006 -1.01504 -1.00583 -1.00553 -1.00202 -0.98941 -0.54365 -0.54221 -0.53383 -0.52931 -0.52651 -0.52052 -0.51833 -0.43590 -0.41800 -0.41501 -0.40250 -0.39233 -0.39064 -0.37149 -0.33015 -0.32911 -0.32534 -0.32220 -0.32018 -0.31676 -0.31231 0.00741 0.04295 0.05131 0.06755 0.07822 0.08726 0.11284 0.11470 0.11671 0.11863 0.14643 0.14795 0.15494 0.15975 0.16687 0.16871 0.18000 0.18218 0.19981 0.20525 0.21403 0.21685 0.22908 0.23464 0.24001 0.24543 0.25307 0.26623 0.27074 0.27366 0.27532 0.27915 0.28720 0.29755 0.31120 0.34419 0.36115 0.38729 0.39963 0.44993 0.45371 0.49071 0.50105 0.51740 0.52155 0.53041 0.53834 0.56164 0.57476 0.59112 0.60029 0.60741 0.62855 0.63867 0.65104 0.66446 0.93852 0.94204 0.95405 0.95906 0.97649 0.98875 0.99241 0.99647 1.00590 1.03149 1.04036 1.05624 1.05938 1.07053 1.07437 1.08294 1.09659 1.10251 1.11078 1.12782 1.12954 1.22639 1.23230 1.25083 1.26029 1.27069 1.28013 1.29588 1.32259 1.32495 1.34444 1.34691 1.37168 1.39382 1.40023 1.41792 1.42921 1.44416 1.47909 1.48291 1.54157 1.55341 1.56927 1.58212 1.60322 1.61048 1.62455 1.65322 1.66645 1.67937 1.71411 1.74785 1.76023 1.78286 1.82648 1.84806 2.01868 2.02665 2.03442 2.04904 2.05155 2.21459 2.25218 2.28995 2.30385 2.30642 2.34258 2.35504 2.37644 2.43687 2.54095 2.54565 2.58447 2.59303 2.60260 2.67269 2.69024 2.70017 2.73097 2.74407 2.75838 2.78650 2.80157 2.80832 3.06417 3.07114 3.08371 3.09694 3.10718 3.11505 3.12185 3.13126 3.13831 3.15422 3.15524 3.16479 3.17975 3.20995 3.29174 3.30730 3.31895 3.32561 3.33630 3.35860 3.37845 3.67270 3.68311 3.70887 3.71149 3.72059 3.73488 3.77915 3.89367 3.90281 3.91129 3.91502 3.93367 3.93740 3.94413 4.99309 5.00156 5.00622 5.01529 5.03303 5.03946 5.05504 5.34760 5.38284 5.39619 5.40914 5.44478 5.47974 5.48324 5.64540 5.64855 5.65608 5.66887 5.67870 5.72879 5.74919 49.86691 49.88623 49.89592 49.91607 49.91838 49.92558 49.96028 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 -0.766751 0.420617 0.347251 0.364215 -0.722164 0.363557 -0.726300 0.313483 0.374350 0.421149 -0.782969 0.403288 -0.767016 0.431337 0.342380 -0.745293 0.321340 0.415789 -0.755153 0.426404 0.320487 0.00000 -1.11722260e-01 -1.26145684e+00 -5.60249895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2840 -3.2063 -1.4240 3.5198 -19.1300 -53.2646 -59.2803 -0.8483 1.0575 1.2324 24.7616 -9.3730 -15.3887 -0.8483 1.0575 1.2324 -5.2818 -1.2350 -27.3968 1.4100 -0.9969 15.2856 0.1909 -18.5720 -2.0173 -0.0217 -435.2605 -857.3956 -415.3626 3.4758 7.9975 -9.9132 -42.4842 3.3772 44.0739 -125.7773 -215.3477 -182.0439 -17.3855 3.4979 -2.5787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611277 9.374E-9 9.676E-6 -8.1178988,16.3791372,-8.2612383,-7.3810424,1.9906846,1.1780835 C01 [X(H14O7)] -0.5109145 -0.0113196 -1.2870406 0.000003874 -0.000008521 -0.000001792 -0.000005597 0.000005102 0.000005902 0.000010715 0.000011628 -0.000000273 -0.000004611 0.000004972 -0.000003499 -0.000011635 -0.000005981 -0.000034430 -0.000000681 0.000000456 0.000015550 0.000007551 0.000010718 0.000002190 0.000007000 0.000007234 0.000003004 0.000000950 0.000004223 0.000009056 0.000009235 -0.000015042 -0.000017258 0.000002026 -0.000023668 0.000001746 -0.000010014 0.000002396 0.000010514 -0.000000370 -0.000015328 -0.000006716 0.000013166 0.000010692 -0.000004623 -0.000003909 0.000010216 -0.000012271 0.000001919 0.000007364 0.000014805 -0.000008789 -0.000010076 -0.000003828 0.000000826 0.000000619 -0.000002591 0.000001936 -0.000003744 0.000012029 -0.000014181 0.000012529 0.000000916 0.000000589 -0.000005790 0.000011568 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:-1.5367,1.6592,-.4934;-.702,2.1038,-.2111;-2.1789,2.3599,-.6601;.1879,.0551,1.8637;-1.5247,-.4665,1.3681;-1.2162,-1.1821,.7788;-.977,-.2682,-2.3873;-.1973,.0179,-2.8791;-1.676,.285,.7622;-1.1783,.472,-1.7722;1.1271,.3269,1.9421;1.6028,-.3406,1.4034;-.3646,-2.1974,-.5541;-.5739,-1.5746,-1.2911;-.678,-3.0649,-.8375;2.2153,-1.6536,.2801;2.558,-2.3917,.7988;1.3339,-1.9497,-.0364;.8958,2.5586,.369;1.0512,1.7897,.9699;.8656,3.3305,.9476; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF16 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:-1.5367,1.6592,-.4934;-.702,2.1038,-.2111;-2.1789,2.3599,-.6601;.1879,.0551,1.8637;-1.5247,-.4665,1.3681;-1.2162,-1.1821,.7788;-.977,-.2682,-2.3873;-.1973,.0179,-2.8791;-1.676,.285,.7622;-1.1783,.472,-1.7722;1.1271,.3269,1.9421;1.6028,-.3406,1.4034;-.3646,-2.1974,-.5541;-.5739,-1.5746,-1.2911;-.678,-3.0649,-.8375;2.2153,-1.6536,.2801;2.558,-2.3917,.7988;1.3339,-1.9497,-.0364;.8958,2.5586,.369;1.0512,1.7897,.9699;.8656,3.3305,.9476; Optimization 7H2O-solo/ CONF16 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/CONF16/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 1 2 4 4 5 5 6 7 7 7 11 11 12 13 13 13 16 16 19 19 2 3 9 10 19 5 11 6 9 13 8 10 14 12 20 16 14 15 18 17 18 20 21 0.987 0.9649 1.8667 1.7814 1.7597 1.8576 0.9808 0.977 0.9772 1.8795 0.9652 0.9832 1.7524 0.9808 1.758 1.8333 0.9873 0.9649 1.7929 0.965 0.9821 0.9881 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 9 4 4 6 5 8 8 10 1 4 4 12 6 6 6 14 14 15 12 12 17 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 9 10 9 10 10 6 9 9 13 10 14 14 5 12 20 20 14 15 18 15 18 18 17 18 18 20 21 21 106.5655 101.6701 109.5985 126.9517 119.5939 90.4154 94.327 95.29 103.7794 165.1227 105.1369 110.7263 102.5346 166.351 103.4054 98.3417 106.474 95.3106 123.1431 98.6165 106.2076 109.2213 121.1102 109.7051 96.5255 105.1475 98.1722 112.0768 105.2296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 1 11 7 13 11 1 5 1 11 7 13 11 2 4 10 12 14 18 20 2 4 10 12 14 18 20 19 11 7 16 13 16 19 19 11 7 16 13 16 19 4 2 6 6 4 4 1 4 2 6 6 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.5739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3023 172.7495 170.5363 170.7072 171.3954 172.1621 174.1939 188.8131 180.0309 178.313 177.3829 185.0793 181.0014 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 9 9 3 3 9 9 10 10 2 3 10 6 6 9 9 4 9 4 6 5 5 5 8 8 8 10 10 10 4 4 20 20 4 4 12 12 6 6 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 19 19 19 19 19 19 9 9 9 11 11 11 11 6 6 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 16 16 8 14 8 14 8 14 20 21 20 21 20 21 5 5 5 12 20 12 20 13 13 1 1 14 15 18 6 15 18 6 15 18 17 18 17 18 2 21 2 21 12 17 12 17 12 17 -30.0576 84.7961 95.221 -149.9253 -131.6929 -16.8392 144.7832 35.7222 9.9767 -99.0843 -81.9922 168.9469 -46.7191 -168.0294 63.4025 -0.7393 106.7405 -104.6513 2.8285 -54.2016 42.3303 37.8119 -57.9689 -48.8613 -162.1575 61.5341 127.847 -106.3846 28.9187 17.4574 143.2259 -81.4709 -97.754 9.8212 161.3227 -91.1021 -11.7024 102.7544 94.0643 -151.479 -11.6315 99.7217 85.8251 -162.8218 -149.2947 -37.9415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00029 0.00051 0.00081 0.00100 0.00122 0.00174 0.00250 0.00280 0.00317 0.00389 0.00516 0.00537 0.00575 0.00703 0.00810 0.00827 0.00864 0.00917 0.00972 0.01051 0.01150 0.01197 0.01207 0.01285 0.01317 0.01411 0.01419 0.01587 0.01660 0.01713 0.01771 0.01806 0.01854 0.01964 0.02166 0.03964 0.04957 0.05145 0.05344 0.05482 0.05697 0.06307 0.40584 0.40997 0.42032 0.42547 0.44046 0.44387 0.46176 0.46711 0.47342 0.52636 0.52686 0.52703 0.52755 0.52787 Angle between quadratic step and forces= 68.84 degrees. 1 2 0.00070525 0.00000041 0.00000041 0.00000013 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 1.86518 1.82340 3.52748 3.36631 3.32527 3.51036 1.85353 1.84630 1.84659 3.55180 1.82398 1.85800 3.31153 1.85347 3.32217 3.46440 1.86572 1.82344 3.38807 1.82358 1.85598 1.86720 1.82381 1.85992 1.77448 1.91285 2.21573 2.08731 1.57805 1.64632 1.66312 1.81129 2.88193 1.83498 1.93254 1.78957 2.90337 1.80476 1.71639 1.85832 1.66348 2.14925 1.72118 1.85367 1.90627 2.11377 1.91472 1.68469 1.83517 1.71343 1.95611 1.83660 2.95962 3.02470 3.01505 2.97642 2.97940 2.99141 3.00480 3.04026 3.29541 3.14213 3.11215 3.09592 3.23024 3.15907 -0.52460 1.47997 1.66192 -2.61669 -2.29847 -0.29390 2.52694 0.62347 0.17413 -1.72935 -1.43103 2.94868 -0.81540 -2.93267 1.10658 -0.01290 1.86297 -1.82651 0.04937 -0.94600 0.73880 0.65994 -1.01175 -0.85279 -2.83018 1.07397 2.23135 -1.85676 0.50473 0.30469 2.49976 -1.42193 -1.70613 0.17141 2.81561 -1.59003 -0.20424 1.79340 1.64173 -2.64381 -0.20301 1.74047 1.49793 -2.84178 -2.60568 -0.66220 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 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0.00057 -0.00020 0.00021 -0.00005 -0.00027 -0.00027 0.00015 -0.00002 -0.00004 0.00005 -0.00013 0.00036 0.00004 -0.00044 0.00049 -0.00013 -0.00035 -0.00001 -0.00011 -0.00108 0.00123 0.00154 0.00026 -0.00009 -0.00011 0.00033 -0.00002 0.00017 0.00026 0.00002 0.00014 0.00072 -0.00028 0.00005 0.00006 0.00006 0.00020 -0.00023 -0.00027 -0.00015 0.00008 -0.00010 -0.00015 0.00035 0.00030 0.00020 0.00015 0.00017 0.00015 0.00069 0.00067 0.00071 0.00070 -0.00093 -0.00025 -0.00038 0.00058 0.00103 0.00045 0.00090 -0.00177 -0.00210 0.00018 0.00051 0.00244 0.00281 0.00130 -0.00045 -0.00094 -0.00045 -0.00048 -0.00098 -0.00048 -0.00091 -0.00058 -0.00055 -0.00023 -0.00084 -0.00052 -0.00084 -0.00052 0.00054 0.00224 0.00021 0.00191 0.00005 0.00175 -0.00001 0.00001 -0.00015 0.00054 0.00002 0.00035 -0.00003 -0.00004 -0.00001 0.00057 -0.00000 -0.00007 -0.00035 -0.00003 0.00058 -0.00016 0.00002 -0.00001 0.00009 0.00000 -0.00001 -0.00007 -0.00000 -0.00017 -0.00029 0.00057 -0.00020 0.00021 -0.00005 -0.00027 -0.00027 0.00015 -0.00002 -0.00004 0.00005 -0.00013 0.00036 0.00004 -0.00044 0.00049 -0.00013 -0.00035 -0.00001 -0.00011 -0.00108 0.00123 0.00154 0.00026 -0.00009 -0.00011 0.00033 -0.00002 0.00017 0.00026 0.00002 0.00014 0.00072 -0.00028 0.00005 0.00006 0.00006 0.00020 -0.00023 -0.00027 -0.00015 0.00008 -0.00010 -0.00015 0.00035 0.00030 0.00020 0.00015 0.00017 0.00015 0.00069 0.00067 0.00072 0.00070 -0.00093 -0.00025 -0.00038 0.00058 0.00103 0.00045 0.00090 -0.00177 -0.00210 0.00018 0.00051 0.00244 0.00281 0.00130 -0.00045 -0.00095 -0.00045 -0.00048 -0.00098 -0.00048 -0.00091 -0.00058 -0.00055 -0.00023 -0.00084 -0.00052 -0.00084 -0.00052 0.00054 0.00224 0.00021 0.00191 0.00005 0.00175 1.86517 1.82340 3.52734 3.36685 3.32529 3.51071 1.85351 1.84626 1.84658 3.55237 1.82397 1.85793 3.31118 1.85344 3.32275 3.46424 1.86574 1.82344 3.38816 1.82358 1.85597 1.86713 1.82380 1.85975 1.77419 1.91343 2.21552 2.08752 1.57800 1.64605 1.66285 1.81145 2.88192 1.83494 1.93259 1.78944 2.90373 1.80481 1.71595 1.85881 1.66335 2.14890 1.72117 1.85356 1.90519 2.11500 1.91625 1.68495 1.83508 1.71331 1.95644 1.83658 2.95980 3.02496 3.01507 2.97656 2.98012 2.99114 3.00485 3.04031 3.29547 3.14233 3.11192 3.09564 3.23009 3.15915 -0.52470 1.47982 1.66227 -2.61639 -2.29828 -0.29375 2.52711 0.62362 0.17481 -1.72867 -1.43032 2.94938 -0.81633 -2.93292 1.10620 -0.01233 1.86400 -1.82606 0.05027 -0.94776 0.73671 0.66013 -1.01124 -0.85035 -2.82737 1.07528 2.23090 -1.85771 0.50428 0.30421 2.49879 -1.42241 -1.70704 0.17083 2.81506 -1.59026 -0.20508 1.79289 1.64089 -2.64433 -0.20247 1.74271 1.49814 -2.83987 -2.60563 -0.66046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003690 0.000705 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.405462e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 385.9586836869 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) -0.0176903728 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987013 0.000000 0.964899 1.564701 0.000000 3.332227 3.048606 4.157324 0.000000 2.825664 3.126896 3.539824 1.857603 0.000000 3.129635 3.470127 3.942479 2.163127 0.977019 0.000000 2.759514 3.230778 3.366675 4.419506 3.800316 3.304020 0.000000 3.190578 3.424111 3.786272 4.758559 4.476131 3.982270 0.965206 0.000000 1.866664 2.281224 2.565336 2.177214 0.977172 1.537604 3.273208 3.939184 0.000000 1.781374 2.308031 2.408739 3.906446 3.295848 3.040607 0.983211 1.547238 2.589584 0.000000 3.847417 3.337510 4.672631 0.980848 2.826812 3.020146 4.850190 5.009322 3.041542 4.374017 0.000000 4.177791 3.727455 5.084445 1.539522 3.130179 3.007442 4.585817 4.659290 3.398929 4.298808 0.980812 0.000000 4.031274 4.328073 4.906292 3.350342 2.834919 1.879532 2.730800 3.215735 3.100783 3.044931 3.850778 3.339223 0.000000 3.467120 3.835844 4.295844 3.631616 3.033666 2.202475 1.752384 2.280278 2.981392 2.187560 4.118535 3.677089 0.987298 0.000000 4.813868 5.206632 5.631396 4.216684 3.511853 2.539062 3.211388 3.728670 3.844084 3.692408 4.742246 4.200661 0.964925 1.561299 0.000000 5.064665 4.782279 6.024997 3.088233 4.071843 3.499360 4.384607 4.312211 4.374049 4.499666 2.805110 1.833283 2.765397 3.202234 3.407610 0.000000 5.903105 5.644229 6.866131 3.569023 4.549564 3.963279 5.211141 5.188869 5.009248 5.363857 3.278059 2.342040 3.226389 3.852750 3.688094 0.964995 0.000000 4.634038 4.539502 5.594792 2.990478 3.513451 2.785107 3.700595 3.781143 3.832952 3.897360 3.023314 2.175956 1.792889 2.314025 2.435830 0.982144 1.546329 0.000000 2.733149 1.759659 3.248433 3.000430 4.001043 4.315242 4.369804 4.266230 3.455115 3.638828 2.740097 3.158324 5.006035 4.690334 5.962922 4.414913 5.239557 4.547672 0.000000 2.975849 2.137053 3.662659 2.133781 3.447360 3.742899 4.429340 4.417385 3.121632 3.771806 1.758019 2.242894 4.497167 4.367112 5.461177 3.699682 4.447972 3.882836 0.988079 0.000000 3.262013 2.303137 3.577049 3.467925 4.506360 4.972479 5.240855 5.171734 3.970959 4.443638 3.174664 3.771993 5.858829 5.580622 6.816894 5.206555 5.969070 5.391493 0.965117 1.552016 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:-2.0265,-1.0862,.2438;-2.2071,-.234,-.2202;-2.8832,-1.5026,.3978;-.0357,1.4413,1.1111;-.0396,-.1716,2.0327;.7494,-.5205,1.574;.0245,-2.4271,-1.0253;-.003,-2.1925,-1.9611;-.7873,-.5574,1.5358;-.7564,-1.9826,-.6261;-.0155,2.1858,.4728;.7765,1.9954,-.0736;2.0045,-1.0878,.2951;1.3653,-1.631,-.2255;2.7447,-1.6703,.5047;2.239,1.3569,-.976;3.0333,1.813,-.6723;2.2649,.4778,-.5387;-2.1759,1.3481,-.9898;-1.4103,1.7298,-.4952;-2.9349,1.8887,-.7385; 1.1669569 1.0790785 0.7932917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.47D-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 -535.361127682081 -535.361127682 1 5.335137726396e+02 -2.038011440713e+03 5.831869249986e+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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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 1.53D+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= 1.10D+00 1.93D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D-02 1.39D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.26D-05 5.19D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.04D-08 1.74D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.69D-11 7.58D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.71D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.001 0.650 75.621 -0.153 -0.917 72.949 74.323 0.389 69.731 -0.055 -1.045 67.400 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1684.900S Mon Apr 24 19:07:03 2023 -19.12980 -19.12909 -19.12533 -19.12268 -19.12263 -19.11382 -19.11235 -1.02782 -1.02006 -1.01504 -1.00583 -1.00553 -1.00202 -0.98941 -0.54365 -0.54221 -0.53384 -0.52931 -0.52651 -0.52052 -0.51833 -0.43590 -0.41800 -0.41501 -0.40250 -0.39233 -0.39065 -0.37149 -0.33015 -0.32911 -0.32534 -0.32221 -0.32018 -0.31676 -0.31231 0.00741 0.04295 0.05131 0.06755 0.07822 0.08726 0.11284 0.11470 0.11671 0.11863 0.14643 0.14795 0.15494 0.15975 0.16687 0.16871 0.18000 0.18218 0.19981 0.20525 0.21403 0.21685 0.22908 0.23464 0.24001 0.24543 0.25307 0.26623 0.27074 0.27366 0.27532 0.27915 0.28720 0.29755 0.31120 0.34419 0.36115 0.38729 0.39963 0.44993 0.45371 0.49071 0.50105 0.51740 0.52155 0.53041 0.53834 0.56164 0.57476 0.59112 0.60029 0.60741 0.62855 0.63867 0.65104 0.66446 0.93852 0.94204 0.95405 0.95906 0.97649 0.98875 0.99241 0.99647 1.00590 1.03149 1.04036 1.05624 1.05938 1.07053 1.07437 1.08294 1.09659 1.10251 1.11078 1.12782 1.12954 1.22639 1.23230 1.25083 1.26029 1.27068 1.28013 1.29588 1.32259 1.32495 1.34444 1.34691 1.37168 1.39382 1.40023 1.41792 1.42921 1.44416 1.47909 1.48291 1.54157 1.55341 1.56927 1.58212 1.60322 1.61048 1.62455 1.65322 1.66645 1.67937 1.71411 1.74785 1.76023 1.78286 1.82648 1.84806 2.01868 2.02665 2.03442 2.04904 2.05155 2.21459 2.25218 2.28995 2.30385 2.30642 2.34258 2.35504 2.37644 2.43687 2.54095 2.54565 2.58447 2.59303 2.60260 2.67269 2.69024 2.70017 2.73097 2.74407 2.75838 2.78650 2.80157 2.80832 3.06417 3.07114 3.08371 3.09693 3.10718 3.11505 3.12185 3.13126 3.13831 3.15422 3.15524 3.16479 3.17975 3.20995 3.29174 3.30730 3.31895 3.32561 3.33630 3.35860 3.37845 3.67270 3.68311 3.70887 3.71149 3.72059 3.73488 3.77915 3.89367 3.90281 3.91129 3.91502 3.93367 3.93740 3.94413 4.99309 5.00156 5.00622 5.01529 5.03303 5.03946 5.05504 5.34760 5.38284 5.39619 5.40914 5.44478 5.47973 5.48324 5.64540 5.64855 5.65608 5.66887 5.67870 5.72879 5.74919 49.86691 49.88623 49.89592 49.91607 49.91838 49.92558 49.96028 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 -0.766752 0.420617 0.347252 0.364215 -0.722164 0.363557 -0.726301 0.313483 0.374351 0.421149 -0.782969 0.403288 -0.767017 0.431337 0.342380 -0.745292 0.321339 0.415789 -0.755153 0.426404 0.320487 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 0.001117 0.015744 0.008331 -0.015466 0.006700 -0.008164 -0.008262 0.00000 -1.11723264e-01 -1.26145655e+00 -5.60251451e-01 7.90007206e+01 6.49947448e-01 7.56205165e+01 -1.53226730e-01 -9.16733301e-01 7.29488589e+01 -7.6736 -3.2176 -0.0009 -0.0006 0.0012 14.6125 30.2112 40.4780 50.5599 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 30.0303 40.0251 50.3500 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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:-1.5367,1.6592,-.4934;-.702,2.1038,-.2111;-2.1789,2.3599,-.6601;.1879,.0551,1.8637;-1.5247,-.4665,1.3681;-1.2162,-1.1821,.7788;-.977,-.2682,-2.3873;-.1973,.0179,-2.8791;-1.676,.285,.7622;-1.1783,.472,-1.7722;1.1271,.3269,1.9421;1.6028,-.3406,1.4034;-.3646,-2.1974,-.5541;-.5739,-1.5746,-1.2911;-.678,-3.0649,-.8375;2.2153,-1.6536,.2801;2.558,-2.3917,.7988;1.3339,-1.9497,-.0364;.8958,2.5586,.369;1.0512,1.7897,.9699;.8656,3.3305,.9476; 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:-1.5367,1.6592,-.4934;-.702,2.1038,-.2111;-2.1789,2.3599,-.6601;.1879,.0551,1.8637;-1.5247,-.4665,1.3681;-1.2162,-1.1821,.7788;-.977,-.2682,-2.3873;-.1973,.0179,-2.8791;-1.676,.285,.7622;-1.1783,.472,-1.7722;1.1271,.3269,1.9421;1.6028,-.3406,1.4034;-.3646,-2.1974,-.5541;-.5739,-1.5746,-1.2911;-.678,-3.0649,-.8375;2.2153,-1.6536,.2801;2.558,-2.3917,.7988;1.3339,-1.9497,-.0364;.8958,2.5586,.369;1.0512,1.7897,.9699;.8656,3.3305,.9476; 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/ CONF16 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 35 385.9586836869 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) -0.0176903728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987013 0.000000 0.964899 1.564701 0.000000 3.332227 3.048606 4.157324 0.000000 2.825664 3.126896 3.539824 1.857603 0.000000 3.129635 3.470127 3.942479 2.163127 0.977019 0.000000 2.759514 3.230778 3.366675 4.419506 3.800316 3.304020 0.000000 3.190578 3.424111 3.786272 4.758559 4.476131 3.982270 0.965206 0.000000 1.866664 2.281224 2.565336 2.177214 0.977172 1.537604 3.273208 3.939184 0.000000 1.781374 2.308031 2.408739 3.906446 3.295848 3.040607 0.983211 1.547238 2.589584 0.000000 3.847417 3.337510 4.672631 0.980848 2.826812 3.020146 4.850190 5.009322 3.041542 4.374017 0.000000 4.177791 3.727455 5.084445 1.539522 3.130179 3.007442 4.585817 4.659290 3.398929 4.298808 0.980812 0.000000 4.031274 4.328073 4.906292 3.350342 2.834919 1.879532 2.730800 3.215735 3.100783 3.044931 3.850778 3.339223 0.000000 3.467120 3.835844 4.295844 3.631616 3.033666 2.202475 1.752384 2.280278 2.981392 2.187560 4.118535 3.677089 0.987298 0.000000 4.813868 5.206632 5.631396 4.216684 3.511853 2.539062 3.211388 3.728670 3.844084 3.692408 4.742246 4.200661 0.964925 1.561299 0.000000 5.064665 4.782279 6.024997 3.088233 4.071843 3.499360 4.384607 4.312211 4.374049 4.499666 2.805110 1.833283 2.765397 3.202234 3.407610 0.000000 5.903105 5.644229 6.866131 3.569023 4.549564 3.963279 5.211141 5.188869 5.009248 5.363857 3.278059 2.342040 3.226389 3.852750 3.688094 0.964995 0.000000 4.634038 4.539502 5.594792 2.990478 3.513451 2.785107 3.700595 3.781143 3.832952 3.897360 3.023314 2.175956 1.792889 2.314025 2.435830 0.982144 1.546329 0.000000 2.733149 1.759659 3.248433 3.000430 4.001043 4.315242 4.369804 4.266230 3.455115 3.638828 2.740097 3.158324 5.006035 4.690334 5.962922 4.414913 5.239557 4.547672 0.000000 2.975849 2.137053 3.662659 2.133781 3.447360 3.742899 4.429340 4.417385 3.121632 3.771806 1.758019 2.242894 4.497167 4.367112 5.461177 3.699682 4.447972 3.882836 0.988079 0.000000 3.262013 2.303137 3.577049 3.467925 4.506360 4.972479 5.240855 5.171734 3.970959 4.443638 3.174664 3.771993 5.858829 5.580622 6.816894 5.206555 5.969070 5.391493 0.965117 1.552016 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:-2.0265,-1.0862,.2438;-2.2071,-.234,-.2202;-2.8832,-1.5026,.3978;-.0357,1.4413,1.1111;-.0396,-.1716,2.0327;.7494,-.5205,1.574;.0245,-2.4271,-1.0253;-.003,-2.1925,-1.9611;-.7873,-.5574,1.5358;-.7564,-1.9826,-.6261;-.0155,2.1858,.4728;.7765,1.9954,-.0736;2.0045,-1.0878,.2951;1.3653,-1.631,-.2255;2.7447,-1.6703,.5047;2.239,1.3569,-.976;3.0333,1.813,-.6723;2.2649,.4778,-.5387;-2.1759,1.3481,-.9898;-1.4103,1.7298,-.4952;-2.9349,1.8887,-.7385; 1.1669569 1.0790785 0.7932917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.47D-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 -535.361127682090 -535.361127682086 0.000000000004 -535.361127682 2 5.335137556262e+02 -2.038011410440e+03 5.831869117383e+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. PT89.600S Mon Apr 24 19:07:16 2023 -19.12980 -19.12909 -19.12533 -19.12269 -19.12263 -19.11382 -19.11234 -1.02782 -1.02006 -1.01504 -1.00583 -1.00553 -1.00202 -0.98941 -0.54365 -0.54221 -0.53383 -0.52931 -0.52651 -0.52052 -0.51833 -0.43590 -0.41800 -0.41501 -0.40250 -0.39233 -0.39064 -0.37149 -0.33015 -0.32911 -0.32534 -0.32221 -0.32018 -0.31676 -0.31231 0.00741 0.04295 0.05131 0.06755 0.07822 0.08726 0.11284 0.11470 0.11671 0.11863 0.14643 0.14795 0.15494 0.15975 0.16687 0.16871 0.18000 0.18218 0.19981 0.20525 0.21403 0.21685 0.22908 0.23464 0.24001 0.24543 0.25307 0.26623 0.27074 0.27366 0.27532 0.27915 0.28720 0.29755 0.31120 0.34419 0.36115 0.38729 0.39963 0.44993 0.45371 0.49071 0.50105 0.51740 0.52155 0.53041 0.53834 0.56164 0.57476 0.59112 0.60029 0.60741 0.62855 0.63867 0.65104 0.66446 0.93852 0.94204 0.95405 0.95906 0.97649 0.98875 0.99241 0.99647 1.00590 1.03149 1.04036 1.05624 1.05938 1.07053 1.07437 1.08294 1.09659 1.10251 1.11078 1.12782 1.12954 1.22639 1.23230 1.25083 1.26029 1.27069 1.28013 1.29588 1.32259 1.32495 1.34444 1.34691 1.37168 1.39382 1.40023 1.41792 1.42921 1.44416 1.47909 1.48291 1.54157 1.55341 1.56927 1.58212 1.60322 1.61048 1.62455 1.65322 1.66645 1.67937 1.71411 1.74785 1.76023 1.78286 1.82648 1.84806 2.01868 2.02665 2.03442 2.04904 2.05155 2.21459 2.25218 2.28995 2.30385 2.30642 2.34258 2.35504 2.37644 2.43687 2.54095 2.54565 2.58447 2.59303 2.60260 2.67269 2.69024 2.70017 2.73097 2.74407 2.75838 2.78650 2.80157 2.80832 3.06417 3.07114 3.08371 3.09694 3.10718 3.11505 3.12185 3.13126 3.13831 3.15422 3.15524 3.16479 3.17975 3.20995 3.29174 3.30730 3.31895 3.32561 3.33630 3.35860 3.37845 3.67270 3.68311 3.70887 3.71149 3.72059 3.73488 3.77915 3.89367 3.90281 3.91129 3.91502 3.93367 3.93740 3.94413 4.99309 5.00156 5.00622 5.01529 5.03303 5.03946 5.05504 5.34760 5.38284 5.39619 5.40914 5.44478 5.47974 5.48324 5.64540 5.64855 5.65608 5.66887 5.67870 5.72879 5.74919 49.86691 49.88623 49.89592 49.91607 49.91838 49.92558 49.96028 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 -0.766751 0.420617 0.347252 0.364215 -0.722164 0.363557 -0.726301 0.313483 0.374350 0.421149 -0.782969 0.403288 -0.767016 0.431337 0.342380 -0.745292 0.321340 0.415789 -0.755153 0.426404 0.320487 -0.00000 -0.2840 -3.2063 -1.4240 3.5198 -19.1300 -53.2646 -59.2803 -0.8483 1.0575 1.2324 24.7616 -9.3730 -15.3887 -0.8483 1.0575 1.2324 -5.2818 -1.2350 -27.3968 1.4099 -0.9969 15.2856 0.1909 -18.5720 -2.0173 -0.0217 -435.2604 -857.3955 -415.3625 3.4758 7.9975 -9.9132 -42.4842 3.3772 44.0739 -125.7773 -215.3477 -182.0438 -17.3855 3.4979 -2.5787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611277 RMSD=7.062e-09 Dipole=-0.5109142,-0.0113191,-1.2870409 Quadrupole=-8.1178992,16.3791387,-8.2612395,-7.3810435,1.990683,1.1780825 PG=C01 [X(H14O7)] 0 -1.5367443096 1.6592207808 -0.4934307713 0 -0.7020048142 2.1038354813 -0.2110808498 0 -2.1788611355 2.3598904084 -0.6601010642 0 0.1879446858 0.0550756815 1.8636660218 0 -1.5246698718 -0.4665354648 1.3681255794 0 -1.2161553384 -1.1821302693 0.7787967082 0 -0.9769576501 -0.2681853658 -2.3872797255 0 -0.1972847771 0.017854521 -2.879128088 0 -1.6759671463 0.285017569 0.7622035651 0 -1.178347284 0.4719912913 -1.7722313969 0 1.1270986999 0.3269357633 1.9420524042 0 1.6027757304 -0.3406014463 1.4034262595 0 -0.3646105814 -2.1974078996 -0.554140873 0 -0.5738946814 -1.5746018919 -1.291073962 0 -0.6780122279 -3.0649237206 -0.8374725938 0 2.2152520377 -1.6536246703 0.2801417599 0 2.5579740536 -2.3917284532 0.798755129 0 1.3339428403 -1.9497422981 -0.0364272199 0 0.8958301621 2.5585813404 0.3690291796 0 1.0511657399 1.7897414702 0.9699080621 0 0.8655739809 3.3304589517 0.9475964304 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:-1.5367,1.6592,-.4934;-.702,2.1038,-.2111;-2.1789,2.3599,-.6601;.1879,.0551,1.8637;-1.5247,-.4665,1.3681;-1.2162,-1.1821,.7788;-.977,-.2682,-2.3873;-.1973,.0179,-2.8791;-1.676,.285,.7622;-1.1783,.472,-1.7722;1.1271,.3269,1.9421;1.6028,-.3406,1.4034;-.3646,-2.1974,-.5541;-.5739,-1.5746,-1.2911;-.678,-3.0649,-.8375;2.2153,-1.6536,.2801;2.558,-2.3917,.7988;1.3339,-1.9497,-.0364;.8958,2.5586,.369;1.0512,1.7897,.9699;.8656,3.3305,.9476; 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/ CONF16 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 35 385.9586836869 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) -0.0176903728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987013 0.000000 0.964899 1.564701 0.000000 3.332227 3.048606 4.157324 0.000000 2.825664 3.126896 3.539824 1.857603 0.000000 3.129635 3.470127 3.942479 2.163127 0.977019 0.000000 2.759514 3.230778 3.366675 4.419506 3.800316 3.304020 0.000000 3.190578 3.424111 3.786272 4.758559 4.476131 3.982270 0.965206 0.000000 1.866664 2.281224 2.565336 2.177214 0.977172 1.537604 3.273208 3.939184 0.000000 1.781374 2.308031 2.408739 3.906446 3.295848 3.040607 0.983211 1.547238 2.589584 0.000000 3.847417 3.337510 4.672631 0.980848 2.826812 3.020146 4.850190 5.009322 3.041542 4.374017 0.000000 4.177791 3.727455 5.084445 1.539522 3.130179 3.007442 4.585817 4.659290 3.398929 4.298808 0.980812 0.000000 4.031274 4.328073 4.906292 3.350342 2.834919 1.879532 2.730800 3.215735 3.100783 3.044931 3.850778 3.339223 0.000000 3.467120 3.835844 4.295844 3.631616 3.033666 2.202475 1.752384 2.280278 2.981392 2.187560 4.118535 3.677089 0.987298 0.000000 4.813868 5.206632 5.631396 4.216684 3.511853 2.539062 3.211388 3.728670 3.844084 3.692408 4.742246 4.200661 0.964925 1.561299 0.000000 5.064665 4.782279 6.024997 3.088233 4.071843 3.499360 4.384607 4.312211 4.374049 4.499666 2.805110 1.833283 2.765397 3.202234 3.407610 0.000000 5.903105 5.644229 6.866131 3.569023 4.549564 3.963279 5.211141 5.188869 5.009248 5.363857 3.278059 2.342040 3.226389 3.852750 3.688094 0.964995 0.000000 4.634038 4.539502 5.594792 2.990478 3.513451 2.785107 3.700595 3.781143 3.832952 3.897360 3.023314 2.175956 1.792889 2.314025 2.435830 0.982144 1.546329 0.000000 2.733149 1.759659 3.248433 3.000430 4.001043 4.315242 4.369804 4.266230 3.455115 3.638828 2.740097 3.158324 5.006035 4.690334 5.962922 4.414913 5.239557 4.547672 0.000000 2.975849 2.137053 3.662659 2.133781 3.447360 3.742899 4.429340 4.417385 3.121632 3.771806 1.758019 2.242894 4.497167 4.367112 5.461177 3.699682 4.447972 3.882836 0.988079 0.000000 3.262013 2.303137 3.577049 3.467925 4.506360 4.972479 5.240855 5.171734 3.970959 4.443638 3.174664 3.771993 5.858829 5.580622 6.816894 5.206555 5.969070 5.391493 0.965117 1.552016 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:-2.0265,-1.0862,.2438;-2.2071,-.234,-.2202;-2.8832,-1.5026,.3978;-.0357,1.4413,1.1111;-.0396,-.1716,2.0327;.7494,-.5205,1.574;.0245,-2.4271,-1.0253;-.003,-2.1925,-1.9611;-.7873,-.5574,1.5358;-.7564,-1.9826,-.6261;-.0155,2.1858,.4728;.7765,1.9954,-.0736;2.0045,-1.0878,.2951;1.3653,-1.631,-.2255;2.7447,-1.6703,.5047;2.239,1.3569,-.976;3.0333,1.813,-.6723;2.2649,.4778,-.5387;-2.1759,1.3481,-.9898;-1.4103,1.7298,-.4952;-2.9349,1.8887,-.7385; 1.1669569 1.0790785 0.7932917 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.47D-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 -535.361127682090 -535.361127682089 0.000000000001 -535.361127682 2 5.335137556262e+02 -2.038011410440e+03 5.831869117383e+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 7.8144 158.66 0.0281 0.000 33 36 -0.11338 35 36 0.68311 -535.073954463 2 Singlet-A 7.9281 156.39 0.0558 0.000 34 36 0.68681 3 Singlet-A 7.9902 155.17 0.0133 0.000 30 36 -0.10873 33 36 0.65104 33 37 -0.13624 35 36 0.12039 4 Singlet-A 8.0206 154.58 0.0165 0.000 31 36 0.25117 32 36 0.62039 32 37 0.12681 5 Singlet-A 8.0994 153.08 0.1256 0.000 31 36 0.62708 32 36 -0.24154 6 Singlet-A 8.2172 150.88 0.0542 0.000 29 36 0.54763 30 36 -0.38830 30 37 0.14368 7 Singlet-A 8.2350 150.56 0.1960 0.000 29 36 0.39191 29 37 0.13663 30 36 0.54589 8 Singlet-A 8.8854 139.54 0.0055 0.000 35 37 0.66669 9 Singlet-A 8.9481 138.56 0.0121 0.000 33 36 0.15593 33 37 0.44277 33 38 -0.18403 33 40 -0.11770 34 37 0.35337 34 38 -0.13448 35 37 0.15576 35 38 0.13458 10 Singlet-A 9.0031 137.71 0.0140 0.000 32 36 0.11052 32 37 -0.33091 32 38 -0.15468 33 37 -0.21400 34 37 0.45312 34 38 0.12368 35 38 -0.17525 11 Singlet-A 9.0546 136.93 0.0104 0.000 32 36 -0.12074 32 37 0.42474 32 38 0.15973 33 37 -0.30391 34 37 0.34947 35 38 0.10605 12 Singlet-A 9.0979 136.28 0.0479 0.000 32 37 -0.22226 33 37 -0.13182 33 38 0.13152 34 38 -0.18853 35 38 0.57921 13 Singlet-A 9.1881 134.94 0.0461 0.000 29 37 -0.36910 30 36 0.12346 30 37 0.11218 31 37 0.38348 32 38 -0.14457 33 37 -0.15720 33 38 -0.15172 34 38 -0.19913 14 Singlet-A 9.2154 134.54 0.0085 0.000 29 36 -0.13358 29 37 0.24577 30 37 0.44207 32 37 -0.10583 32 38 0.12625 33 37 -0.11910 33 38 -0.21442 34 38 -0.20575 35 38 -0.12969 15 Singlet-A 9.2474 134.07 0.0366 0.000 28 36 0.19509 29 37 -0.11207 30 37 0.28017 33 38 -0.13852 34 38 0.50257 35 38 0.19799 16 Singlet-A 9.2716 133.72 0.0165 0.000 28 36 -0.24979 29 37 0.30044 31 37 0.43843 31 38 -0.13781 32 38 0.10320 33 38 -0.10734 34 38 0.21517 17 Singlet-A 9.3051 133.24 0.0200 0.000 28 36 0.17534 29 37 0.11812 30 37 -0.12705 31 36 0.14976 31 37 0.16927 31 38 0.51007 31 39 -0.21426 32 38 0.14453 33 38 -0.11646 18 Singlet-A 9.3214 133.01 0.0081 0.000 28 36 0.16663 30 37 0.26628 31 37 0.26791 33 37 0.16256 33 38 0.49279 19 Singlet-A 9.3730 132.28 0.0287 0.000 28 36 -0.17797 29 37 -0.31536 32 37 -0.21456 32 38 0.50328 33 38 0.10021 20 Singlet-A 9.4126 131.72 0.0203 0.000 28 36 0.16756 30 37 -0.13309 31 38 -0.14207 33 38 -0.11879 34 39 0.21297 35 39 0.54704 35 41 -0.13529 PT1626.600S Mon Apr 24 19:10:43 2023 -19.12980 -19.12909 -19.12533 -19.12269 -19.12263 -19.11382 -19.11234 -1.02782 -1.02006 -1.01504 -1.00583 -1.00553 -1.00202 -0.98941 -0.54365 -0.54221 -0.53383 -0.52931 -0.52651 -0.52052 -0.51833 -0.43590 -0.41800 -0.41501 -0.40250 -0.39233 -0.39064 -0.37149 -0.33015 -0.32911 -0.32534 -0.32221 -0.32018 -0.31676 -0.31231 0.00741 0.04295 0.05131 0.06755 0.07822 0.08726 0.11284 0.11470 0.11671 0.11863 0.14643 0.14795 0.15494 0.15975 0.16687 0.16871 0.18000 0.18218 0.19981 0.20525 0.21403 0.21685 0.22908 0.23464 0.24001 0.24543 0.25307 0.26623 0.27074 0.27366 0.27532 0.27915 0.28720 0.29755 0.31120 0.34419 0.36115 0.38729 0.39963 0.44993 0.45371 0.49071 0.50105 0.51740 0.52155 0.53041 0.53834 0.56164 0.57476 0.59112 0.60029 0.60741 0.62855 0.63867 0.65104 0.66446 0.93852 0.94204 0.95405 0.95906 0.97649 0.98875 0.99241 0.99647 1.00590 1.03149 1.04036 1.05624 1.05938 1.07053 1.07437 1.08294 1.09659 1.10251 1.11078 1.12782 1.12954 1.22639 1.23230 1.25083 1.26029 1.27069 1.28013 1.29588 1.32259 1.32495 1.34444 1.34691 1.37168 1.39382 1.40023 1.41792 1.42921 1.44416 1.47909 1.48291 1.54157 1.55341 1.56927 1.58212 1.60322 1.61048 1.62455 1.65322 1.66645 1.67937 1.71411 1.74785 1.76023 1.78286 1.82648 1.84806 2.01868 2.02665 2.03442 2.04904 2.05155 2.21459 2.25218 2.28995 2.30385 2.30642 2.34258 2.35504 2.37644 2.43687 2.54095 2.54565 2.58447 2.59303 2.60260 2.67269 2.69024 2.70017 2.73097 2.74407 2.75838 2.78650 2.80157 2.80832 3.06417 3.07114 3.08371 3.09694 3.10718 3.11505 3.12185 3.13126 3.13831 3.15422 3.15524 3.16479 3.17975 3.20995 3.29174 3.30730 3.31895 3.32561 3.33630 3.35860 3.37845 3.67270 3.68311 3.70887 3.71149 3.72059 3.73488 3.77915 3.89367 3.90281 3.91129 3.91502 3.93367 3.93740 3.94413 4.99309 5.00156 5.00622 5.01529 5.03303 5.03946 5.05504 5.34760 5.38284 5.39619 5.40914 5.44478 5.47974 5.48324 5.64540 5.64855 5.65608 5.66887 5.67870 5.72879 5.74919 49.86691 49.88623 49.89592 49.91607 49.91838 49.92558 49.96028 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 -0.766751 0.420617 0.347252 0.364215 -0.722164 0.363557 -0.726301 0.313483 0.374350 0.421149 -0.782969 0.403288 -0.767016 0.431337 0.342380 -0.745292 0.321340 0.415789 -0.755153 0.426404 0.320487 0.00000 -0.2840 -3.2063 -1.4240 3.5198 -19.1300 -53.2646 -59.2803 -0.8483 1.0575 1.2324 24.7616 -9.3730 -15.3887 -0.8483 1.0575 1.2324 -5.2818 -1.2350 -27.3968 1.4099 -0.9969 15.2856 0.1909 -18.5720 -2.0173 -0.0217 -435.2604 -857.3955 -415.3625 3.4758 7.9975 -9.9132 -42.4842 3.3772 44.0739 -125.7773 -215.3477 -182.0438 -17.3855 3.4979 -2.5787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611277 RMSD=7.062e-09 PG=C01 [X(H14O7)] 0 -1.5367443096 1.6592207808 -0.4934307713 0 -0.7020048142 2.1038354813 -0.2110808498 0 -2.1788611355 2.3598904084 -0.6601010642 0 0.1879446858 0.0550756815 1.8636660218 0 -1.5246698718 -0.4665354648 1.3681255794 0 -1.2161553384 -1.1821302693 0.7787967082 0 -0.9769576501 -0.2681853658 -2.3872797255 0 -0.1972847771 0.017854521 -2.879128088 0 -1.6759671463 0.285017569 0.7622035651 0 -1.178347284 0.4719912913 -1.7722313969 0 1.1270986999 0.3269357633 1.9420524042 0 1.6027757304 -0.3406014463 1.4034262595 0 -0.3646105814 -2.1974078996 -0.554140873 0 -0.5738946814 -1.5746018919 -1.291073962 0 -0.6780122279 -3.0649237206 -0.8374725938 0 2.2152520377 -1.6536246703 0.2801417599 0 2.5579740536 -2.3917284532 0.798755129 0 1.3339428403 -1.9497422981 -0.0364272199 0 0.8958301621 2.5585813404 0.3690291796 0 1.0511657399 1.7897414702 0.9699080621 0 0.8655739809 3.3304589517 0.9475964304 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:-1.5367,1.6592,-.4934;-.702,2.1038,-.2111;-2.1789,2.3599,-.6601;.1879,.0551,1.8637;-1.5247,-.4665,1.3681;-1.2162,-1.1821,.7788;-.977,-.2682,-2.3873;-.1973,.0179,-2.8791;-1.676,.285,.7622;-1.1783,.472,-1.7722;1.1271,.3269,1.9421;1.6028,-.3406,1.4034;-.3646,-2.1974,-.5541;-.5739,-1.5746,-1.2911;-.678,-3.0649,-.8375;2.2153,-1.6536,.2801;2.558,-2.3917,.7988;1.3339,-1.9497,-.0364;.8958,2.5586,.369;1.0512,1.7897,.9699;.8656,3.3305,.9476; 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/ CONF16 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 35 385.9586836869 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) -0.0176903728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987013 0.000000 0.964899 1.564701 0.000000 3.332227 3.048606 4.157324 0.000000 2.825664 3.126896 3.539824 1.857603 0.000000 3.129635 3.470127 3.942479 2.163127 0.977019 0.000000 2.759514 3.230778 3.366675 4.419506 3.800316 3.304020 0.000000 3.190578 3.424111 3.786272 4.758559 4.476131 3.982270 0.965206 0.000000 1.866664 2.281224 2.565336 2.177214 0.977172 1.537604 3.273208 3.939184 0.000000 1.781374 2.308031 2.408739 3.906446 3.295848 3.040607 0.983211 1.547238 2.589584 0.000000 3.847417 3.337510 4.672631 0.980848 2.826812 3.020146 4.850190 5.009322 3.041542 4.374017 0.000000 4.177791 3.727455 5.084445 1.539522 3.130179 3.007442 4.585817 4.659290 3.398929 4.298808 0.980812 0.000000 4.031274 4.328073 4.906292 3.350342 2.834919 1.879532 2.730800 3.215735 3.100783 3.044931 3.850778 3.339223 0.000000 3.467120 3.835844 4.295844 3.631616 3.033666 2.202475 1.752384 2.280278 2.981392 2.187560 4.118535 3.677089 0.987298 0.000000 4.813868 5.206632 5.631396 4.216684 3.511853 2.539062 3.211388 3.728670 3.844084 3.692408 4.742246 4.200661 0.964925 1.561299 0.000000 5.064665 4.782279 6.024997 3.088233 4.071843 3.499360 4.384607 4.312211 4.374049 4.499666 2.805110 1.833283 2.765397 3.202234 3.407610 0.000000 5.903105 5.644229 6.866131 3.569023 4.549564 3.963279 5.211141 5.188869 5.009248 5.363857 3.278059 2.342040 3.226389 3.852750 3.688094 0.964995 0.000000 4.634038 4.539502 5.594792 2.990478 3.513451 2.785107 3.700595 3.781143 3.832952 3.897360 3.023314 2.175956 1.792889 2.314025 2.435830 0.982144 1.546329 0.000000 2.733149 1.759659 3.248433 3.000430 4.001043 4.315242 4.369804 4.266230 3.455115 3.638828 2.740097 3.158324 5.006035 4.690334 5.962922 4.414913 5.239557 4.547672 0.000000 2.975849 2.137053 3.662659 2.133781 3.447360 3.742899 4.429340 4.417385 3.121632 3.771806 1.758019 2.242894 4.497167 4.367112 5.461177 3.699682 4.447972 3.882836 0.988079 0.000000 3.262013 2.303137 3.577049 3.467925 4.506360 4.972479 5.240855 5.171734 3.970959 4.443638 3.174664 3.771993 5.858829 5.580622 6.816894 5.206555 5.969070 5.391493 0.965117 1.552016 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:-2.0265,-1.0862,.2438;-2.2071,-.234,-.2202;-2.8832,-1.5026,.3978;-.0357,1.4413,1.1111;-.0396,-.1716,2.0327;.7494,-.5205,1.574;.0245,-2.4271,-1.0253;-.003,-2.1925,-1.9611;-.7873,-.5574,1.5358;-.7564,-1.9826,-.6261;-.0155,2.1858,.4728;.7765,1.9954,-.0736;2.0045,-1.0878,.2951;1.3653,-1.631,-.2255;2.7447,-1.6703,.5047;2.239,1.3569,-.976;3.0333,1.813,-.6723;2.2649,.4778,-.5387;-2.1759,1.3481,-.9898;-1.4103,1.7298,-.4952;-2.9349,1.8887,-.7385; 1.1669569 1.0790785 0.7932917 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= 2.38D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366616298551 -535.380066391266 -0.013450092715 -535.380127695450 -0.000061304183 -535.380139288793 -0.000011593343 -535.380145769125 -0.000006480332 -535.380145813074 -0.000000043949 -535.380145829952 -0.000000016879 -535.380145830174 -0.000000000222 -535.380145830 8 5.334657537324e+02 -2.038136039434e+03 5.833405244787e+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. PT465.600S Mon Apr 24 19:11:42 2023 -19.12948 -19.12880 -19.12518 -19.12254 -19.12238 -19.11381 -19.11209 -1.02689 -1.01914 -1.01397 -1.00478 -1.00448 -1.00094 -0.98825 -0.54260 -0.54116 -0.53278 -0.52821 -0.52534 -0.51947 -0.51717 -0.43596 -0.41803 -0.41516 -0.40285 -0.39254 -0.39083 -0.37176 -0.33043 -0.32937 -0.32562 -0.32236 -0.32048 -0.31696 -0.31254 0.00623 0.04099 0.04992 0.06597 0.07611 0.08545 0.11231 0.11399 0.11521 0.11732 0.14488 0.14681 0.15341 0.15809 0.16524 0.16722 0.17888 0.18083 0.19703 0.20158 0.21191 0.21495 0.22560 0.23185 0.23511 0.23950 0.25091 0.26376 0.26824 0.27019 0.27360 0.27529 0.28348 0.29543 0.29917 0.33153 0.34668 0.36870 0.38050 0.43101 0.43641 0.46296 0.47581 0.48370 0.49506 0.49940 0.50321 0.53022 0.53205 0.54485 0.54798 0.55714 0.56848 0.57105 0.57386 0.59601 0.60112 0.63248 0.65706 0.66958 0.68098 0.68933 0.69625 0.70500 0.71715 0.73621 0.74624 0.76211 0.78920 0.79957 0.81009 0.81799 0.81843 0.84707 0.84839 0.86056 0.86624 0.87421 0.88303 0.89429 0.90426 0.91327 0.92521 0.93315 0.94405 0.94841 0.95922 0.97865 0.98100 0.99651 1.00681 1.01122 1.02491 1.03544 1.03661 1.05040 1.05604 1.06313 1.06707 1.07770 1.09404 1.09859 1.10766 1.11511 1.12140 1.14921 1.15887 1.17409 1.18032 1.19249 1.20170 1.23202 1.24314 1.24933 1.25448 1.27036 1.28491 1.29242 1.30758 1.32597 1.34413 1.35823 1.37398 1.39039 1.39900 1.40598 1.42837 1.47264 1.48319 1.50354 1.51032 1.52713 1.53394 1.55590 1.56121 1.58295 1.58503 1.60491 1.61346 1.64863 1.65981 1.69165 1.70758 1.74515 1.76894 1.80909 1.83410 1.85196 1.93323 1.97039 2.00543 2.04076 2.12048 2.15068 2.17940 2.19643 2.20833 2.23226 2.29096 2.31017 2.32337 2.69337 2.72133 2.72515 2.73213 2.74182 2.74327 2.76193 2.77514 2.81891 2.83574 2.86342 2.87904 2.94393 2.97239 3.08517 3.09019 3.12847 3.15758 3.16940 3.18560 3.20484 3.22313 3.22816 3.24813 3.26992 3.27136 3.29000 3.31218 3.32353 3.34544 3.36177 3.38433 3.38562 3.40507 3.43529 3.43621 3.45158 3.46678 3.47494 3.48058 3.49799 3.50996 3.51576 3.52534 3.55702 3.56500 3.58172 3.58878 3.63667 3.77723 3.79933 3.81107 3.84754 3.87529 3.95606 3.96725 4.00894 4.02548 4.02772 4.04949 4.06710 4.09664 4.12014 4.13632 4.16799 4.18323 4.20984 4.21382 4.23476 4.25234 4.30027 4.31064 4.34787 4.35084 4.35995 4.37077 4.42532 4.63221 4.64161 4.64510 4.64759 4.65656 4.76639 4.77192 4.83031 4.83517 4.85002 4.86170 4.88315 4.89169 4.90197 5.02076 5.02480 5.03826 5.04536 5.05934 5.12946 5.14025 5.16258 5.17701 5.19944 5.21254 5.21369 5.24201 5.25391 5.26259 5.27172 5.29063 5.30082 5.31988 5.32092 5.34370 5.35276 5.37497 5.38197 5.38264 5.39699 5.40810 5.41293 5.43370 5.44648 5.45224 5.46630 5.46819 5.53299 5.55448 5.57442 5.58039 5.58549 5.59558 5.59704 5.60415 5.62203 5.62584 5.64897 5.68278 5.69597 5.72848 5.74942 5.76607 5.77383 5.78598 5.81702 5.84122 5.89589 5.90428 5.92998 6.92463 6.94189 6.95806 6.97555 6.99291 6.99609 7.00586 7.01310 7.02364 7.03066 7.06607 7.09029 7.10293 7.15802 14.36129 14.36748 14.36936 14.37836 14.37996 14.38263 14.38490 14.39156 14.39609 14.40100 14.40888 14.41681 14.43506 14.44363 14.45023 14.46036 14.46982 14.47339 14.48236 14.49665 14.51484 14.66470 14.66897 14.67288 14.67813 14.68152 14.69159 14.71342 15.05734 15.05995 15.06080 15.06689 15.07180 15.08352 15.09386 50.00183 50.00684 50.01691 50.03508 50.04462 50.05880 50.07363 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 -0.745049 0.462561 0.302716 0.416044 -0.794855 0.392638 -0.787887 0.289652 0.396071 0.488190 -0.856904 0.435751 -0.769566 0.492960 0.302511 -0.790972 0.296495 0.478761 -0.811414 0.507541 0.294755 -0.00000 -0.2940 -3.1230 -1.3974 3.4340 -19.6138 -52.4507 -58.2994 -0.8399 1.0365 1.1264 23.8409 -8.9961 -14.8447 -0.8399 1.0365 1.1264 -5.6886 -1.3863 -26.2974 1.6681 -1.1524 14.9858 0.1189 -17.6336 -2.1184 -0.0688 -440.8039 -844.6023 -406.7631 3.2348 9.2359 -9.7826 -40.3194 3.1431 43.0722 -126.7226 -213.5276 -180.9077 -18.4863 2.1744 -2.5977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801458 RMSD=8.430e-09 Dipole=-0.4969448,-0.0035557,-1.2563221 Quadrupole=-7.7876395,15.7861204,-7.998481,-7.0763296,1.9364557,1.1443768 PG=C01 [X(H14O7)] 0 -1.5367443096 1.6592207808 -0.4934307713 0 -0.7020048142 2.1038354813 -0.2110808498 0 -2.1788611355 2.3598904084 -0.6601010642 0 0.1879446858 0.0550756815 1.8636660218 0 -1.5246698718 -0.4665354648 1.3681255794 0 -1.2161553384 -1.1821302693 0.7787967082 0 -0.9769576501 -0.2681853658 -2.3872797255 0 -0.1972847771 0.017854521 -2.879128088 0 -1.6759671463 0.285017569 0.7622035651 0 -1.178347284 0.4719912913 -1.7722313969 0 1.1270986999 0.3269357633 1.9420524042 0 1.6027757304 -0.3406014463 1.4034262595 0 -0.3646105814 -2.1974078996 -0.554140873 0 -0.5738946814 -1.5746018919 -1.291073962 0 -0.6780122279 -3.0649237206 -0.8374725938 0 2.2152520377 -1.6536246703 0.2801417599 0 2.5579740536 -2.3917284532 0.798755129 0 1.3339428403 -1.9497422981 -0.0364272199 0 0.8958301621 2.5585813404 0.3690291796 0 1.0511657399 1.7897414702 0.9699080621 0 0.8655739809 3.3304589517 0.9475964304