Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF6 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:1.2767,1.2762,-1.0686;1.8101,1.8326,-1.6439;.9547,1.8605,-.3438;-.4193,.5869,-1.5791;-1.5963,.6355,1.2075;-1.0118,-.0734,1.5778;.0902,-1.2373,2.0949;.7481,-1.25,1.3589;-2.3684,.6718,1.7804;-.3853,-2.0686,1.9988;-1.2943,.16,-1.5639;-1.5787,.2847,-.6409;1.7575,-1.3075,-.0425;1.0985,-1.7839,-.5894;1.7161,-.395,-.3815;-.3308,-2.3994,-1.4965;-.0092,-2.574,-2.3861;-.7447,-1.509,-1.5559;.1722,2.7033,.9586;-.2906,3.4236,.5194;-.5226,2.0315,1.1284; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071453/Gau-6010.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071453/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #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/ CONF6 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 3 4 5 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 15 19 11 6 9 12 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9618 0.9851 1.9006 1.8596 1.7375 0.9736 0.9906 0.9621 1.8814 1.7628 1.6842 0.9873 0.9625 1.728 0.9739 1.7572 0.9799 0.9743 1.8013 0.9619 0.9836 0.9623 0.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 6 6 6 9 9 12 6 6 8 4 4 12 5 8 8 14 14 14 17 3 3 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 4 15 4 15 15 11 9 12 21 12 21 21 8 10 10 12 18 18 11 14 15 15 17 18 18 20 21 21 106.1574 122.958 127.5841 96.9499 109.7786 89.0893 163.0867 106.1336 103.1978 102.9511 126.8364 119.0515 95.6166 102.475 104.0586 104.0997 102.7708 97.7813 102.0424 163.2852 94.3557 103.0684 103.4522 105.2183 93.1533 104.4298 103.7417 96.6902 104.5329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 1 11 5 1 5 7 13 1 11 5 3 6 8 14 15 18 21 3 6 8 14 15 18 21 19 7 13 16 13 16 19 19 7 13 16 13 16 19 7 1 11 4 5 7 4 7 1 11 4 5 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.2026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5061 174.8933 170.6895 171.2424 175.3242 170.1675 186.6076 180.2155 183.5241 186.4972 172.5122 185.7758 185.4037 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 4 4 2 2 4 4 15 15 2 3 15 1 1 9 9 12 12 21 21 6 9 21 6 6 9 9 12 12 6 6 10 10 4 18 4 4 12 12 8 8 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 11 11 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 13 13 13 13 12 12 16 16 16 16 16 16 16 16 8 14 8 14 8 14 20 21 20 21 20 21 11 11 11 12 18 8 10 8 10 8 10 11 11 11 3 20 3 20 3 20 14 15 14 15 5 5 14 17 14 17 17 18 17 18 155.9198 -108.3891 22.1324 117.8235 -73.5861 22.105 53.8807 159.7969 -72.7417 33.1744 -162.2827 -56.3665 -170.52 -56.1179 53.6979 27.3992 -76.8943 172.3461 64.4971 36.5508 -71.2982 -61.3768 -169.2258 -62.7377 175.1027 41.9987 70.2685 174.5383 -171.9385 -67.6686 -33.7346 70.5353 -73.3129 31.0362 33.5188 137.868 -15.92 85.0505 31.0727 -74.2757 -73.1559 -178.5043 -178.0998 76.8808 78.6839 -26.3355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.4452298933 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 36 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00047 0.00190 0.00288 0.00351 0.00428 0.00549 0.00649 0.00833 0.00868 0.01085 0.01149 0.01464 0.01597 0.01749 0.02382 0.02667 0.03059 0.03938 0.04229 0.04492 0.04777 0.04882 0.05197 0.05303 0.05332 0.05788 0.05958 0.06072 0.06308 0.06408 0.06721 0.06811 0.07124 0.07338 0.07891 0.08123 0.08749 0.09196 0.10220 0.10850 0.11504 0.14697 0.45607 0.46867 0.47418 0.47830 0.48098 0.49177 0.50054 0.51220 0.51781 0.54903 0.54986 0.55075 0.55098 0.58402 -3.70115935e-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 1.82311 1.86236 3.58311 3.46434 3.35389 1.84489 1.86756 1.82330 3.48252 3.39140 3.29444 1.86671 1.82395 3.33200 1.84942 3.36589 1.85135 1.84981 3.48974 1.82339 1.86265 1.82394 1.85687 1.85838 2.24708 2.16895 1.67146 1.96009 1.49361 2.83456 1.85934 1.85604 1.80830 2.19777 2.11054 1.58558 1.78007 1.93753 1.83558 1.80012 1.73717 1.80974 2.93288 1.71709 1.80724 1.81483 1.96496 1.58997 1.83672 1.91116 1.71909 1.83456 2.97881 2.96590 3.06256 2.96926 3.02884 2.99539 2.99537 3.28420 3.12077 3.11763 3.26671 3.05905 3.23428 3.26816 2.59379 -1.93217 0.27904 2.03626 -1.35141 0.40581 1.00769 2.89070 -1.30969 0.57333 -2.79450 -0.91149 -2.97804 -0.94428 1.01069 0.38770 -1.47278 2.82477 0.88742 0.41128 -1.52607 -1.20862 3.13721 -1.00583 3.08951 0.81718 1.26123 -3.07600 -2.93697 -0.99102 -0.59537 1.35058 -1.17980 0.67388 0.83093 2.68461 -0.31734 1.48749 0.56427 -1.39280 -1.26982 3.05629 -3.04921 1.39036 1.41274 -0.43088 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 -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 -0.00000 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00386 0.00073 -0.00016 0.00025 0.00000 -0.00000 0.00124 0.00030 -0.00019 -0.00004 -0.00000 0.00039 -0.00005 0.00021 0.00007 -0.00013 -0.00136 -0.00000 0.00001 -0.00001 -0.00001 0.00025 -0.01059 0.00591 0.00047 0.00249 0.00008 0.00422 -0.00001 -0.00168 -0.00144 -0.00034 0.00149 0.00154 0.00203 0.00099 0.00005 -0.00032 -0.00139 -0.00020 -0.00260 -0.00020 -0.00138 -0.00002 0.00191 0.00047 0.00003 0.00119 0.00029 0.00001 -0.00148 -0.00016 0.00021 0.00018 -0.00203 0.00001 -0.00031 -0.00015 -0.00009 0.00005 -0.00057 -0.00035 0.00000 -0.00009 0.01241 0.01153 0.00113 0.00024 0.00100 0.00011 -0.01423 -0.01390 -0.00228 -0.00195 -0.00235 -0.00202 0.00716 0.00260 0.00509 -0.00406 -0.00337 -0.00147 -0.00299 0.00034 -0.00117 -0.00064 -0.00215 -0.01043 -0.00827 -0.01161 -0.00010 0.00130 -0.00052 0.00088 0.00138 0.00278 0.00131 0.00098 0.00330 0.00297 0.01268 0.01103 -0.00300 -0.00518 -0.00227 -0.00446 -0.00158 -0.00203 -0.00016 -0.00062 0.00002 0.00001 0.00426 -0.00083 -0.00006 -0.00026 0.00000 0.00000 -0.00129 -0.00015 0.00017 0.00003 0.00000 -0.00020 0.00006 -0.00036 -0.00007 0.00014 0.00137 0.00000 0.00000 0.00001 0.00000 -0.00034 0.01103 -0.00622 -0.00048 -0.00262 0.00001 -0.00417 0.00005 0.00166 0.00141 0.00038 -0.00181 -0.00125 -0.00197 -0.00094 -0.00002 0.00020 0.00138 0.00053 0.00243 0.00001 0.00132 0.00001 -0.00167 -0.00035 -0.00001 -0.00050 -0.00040 0.00000 0.00149 -0.00000 -0.00010 -0.00029 0.00213 -0.00008 0.00032 -0.00007 0.00011 -0.00005 0.00044 0.00032 -0.00010 0.00005 -0.01253 -0.01185 -0.00074 -0.00006 -0.00065 0.00003 0.01440 0.01421 0.00190 0.00171 0.00184 0.00165 -0.00815 -0.00341 -0.00603 0.00515 0.00414 0.00203 0.00348 0.00012 0.00157 0.00082 0.00227 0.01038 0.00815 0.01162 0.00041 -0.00028 0.00068 -0.00001 -0.00110 -0.00179 -0.00160 -0.00132 -0.00348 -0.00320 -0.01319 -0.01148 0.00311 0.00499 0.00244 0.00433 0.00155 0.00192 0.00024 0.00061 0.00001 0.00003 0.00040 -0.00011 -0.00021 -0.00002 0.00000 -0.00000 -0.00004 0.00015 -0.00003 -0.00001 -0.00000 0.00020 0.00001 -0.00015 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00003 0.00042 -0.00028 0.00001 -0.00012 0.00008 0.00005 0.00004 -0.00001 -0.00002 0.00004 -0.00032 0.00029 0.00006 0.00006 0.00003 -0.00012 -0.00002 0.00036 -0.00016 -0.00020 -0.00007 -0.00000 0.00024 0.00012 0.00002 0.00069 -0.00011 0.00001 -0.00001 -0.00016 0.00011 -0.00011 0.00010 -0.00006 0.00001 -0.00022 0.00001 -0.00000 -0.00011 -0.00004 -0.00009 -0.00004 -0.00014 -0.00035 0.00040 0.00019 0.00034 0.00014 0.00016 0.00030 -0.00037 -0.00024 -0.00051 -0.00037 -0.00099 -0.00081 -0.00093 0.00111 0.00077 0.00055 0.00049 0.00046 0.00039 0.00018 0.00012 -0.00005 -0.00012 0.00001 0.00031 0.00103 0.00016 0.00087 0.00027 0.00098 -0.00029 -0.00034 -0.00017 -0.00023 -0.00050 -0.00045 0.00011 -0.00019 0.00017 -0.00013 -0.00003 -0.00011 0.00007 -0.00001 1.82312 1.86239 3.58352 3.46423 3.35368 1.84487 1.86756 1.82330 3.48248 3.39155 3.29441 1.86670 1.82395 3.33220 1.84943 3.36574 1.85135 1.84983 3.48975 1.82339 1.86266 1.82394 1.85688 1.85836 2.24750 2.16867 1.67147 1.95997 1.49369 2.83461 1.85938 1.85602 1.80827 2.19781 2.11022 1.58587 1.78012 1.93758 1.83562 1.80000 1.73715 1.81010 2.93272 1.71689 1.80718 1.81483 1.96520 1.59009 1.83674 1.91185 1.71899 1.83458 2.97880 2.96574 3.06267 2.96916 3.02894 2.99533 2.99537 3.28398 3.12079 3.11763 3.26659 3.05901 3.23419 3.26812 2.59365 -1.93252 0.27944 2.03645 -1.35107 0.40594 1.00785 2.89100 -1.31006 0.57309 -2.79501 -0.91186 -2.97904 -0.94509 1.00976 0.38880 -1.47201 2.82533 0.88791 0.41174 -1.52568 -1.20844 3.13733 -1.00588 3.08939 0.81719 1.26154 -3.07497 -2.93681 -0.99014 -0.59510 1.35157 -1.18009 0.67354 0.83075 2.68438 -0.31784 1.48704 0.56438 -1.39300 -1.26965 3.05616 -3.04924 1.39025 1.41281 -0.43089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001675 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.816379e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 5 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 15 19 11 6 9 12 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9647 0.9855 1.8961 1.8332 1.7748 0.9763 0.9883 0.9648 1.8429 1.7947 1.7433 0.9878 0.9652 1.7632 0.9787 1.7812 0.9797 0.9789 1.8467 0.9649 0.9857 0.9652 0.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 6 6 6 9 9 12 6 6 8 4 4 12 5 8 8 14 14 14 17 3 3 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 4 15 4 15 15 11 9 12 21 12 21 21 8 10 10 12 18 18 11 14 15 15 17 18 18 20 21 21 106.4776 128.7484 124.2719 95.7678 112.305 85.5777 162.4081 106.5326 106.3431 103.6078 125.9228 120.9251 90.8468 101.9902 111.0121 105.1712 103.1393 99.5327 103.6906 168.0417 98.382 103.5473 103.9824 112.584 91.0986 105.2365 109.5013 98.4969 105.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 1 11 5 1 5 7 13 1 11 3 6 8 14 15 18 21 3 6 8 14 15 18 19 7 13 16 13 16 19 19 7 13 16 13 16 7 1 11 4 5 7 4 7 1 11 4 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.9334 175.4715 170.1262 173.5399 171.6234 171.622 188.1707 178.8071 178.6273 187.1685 175.2704 185.3106 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 4 4 2 2 4 4 15 15 2 3 15 1 1 9 9 12 12 21 21 6 9 21 6 6 9 9 12 12 6 6 10 10 4 18 4 4 12 12 8 8 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 11 11 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 13 13 13 13 12 12 16 16 16 16 16 16 16 8 14 8 14 8 14 20 21 20 21 20 21 11 11 11 12 18 8 10 8 10 8 10 11 11 11 3 20 3 20 3 20 14 15 14 15 5 5 14 17 14 17 17 18 17 148.6134 -110.7053 15.9879 116.6692 -77.4301 23.2512 57.7363 165.6249 -75.0395 32.8491 -160.1131 -52.2245 -170.6293 -54.1035 57.9081 22.2135 -84.3839 161.8476 50.8454 23.5647 -87.4376 -69.249 179.7488 -57.6296 177.0159 46.8208 72.2632 -176.2418 -168.2759 -56.781 -34.1123 77.3827 -67.5974 38.6105 47.6087 153.8166 -18.1821 85.2269 32.3304 -79.8018 -72.7554 175.1124 -174.7067 79.6618 80.9441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186656591 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:1.2767,1.2762,-1.0686;1.8101,1.8326,-1.6439;.9547,1.8605,-.3438;-.4193,.5869,-1.5791;-1.5963,.6355,1.2075;-1.0118,-.0734,1.5778;.0902,-1.2373,2.0949;.7481,-1.25,1.3589;-2.3684,.6718,1.7804;-.3853,-2.0686,1.9988;-1.2943,.16,-1.5639;-1.5787,.2847,-.6409;1.7575,-1.3075,-.0425;1.0985,-1.784,-.5894;1.7161,-.395,-.3815;-.3308,-2.3994,-1.4965;-.0092,-2.574,-2.3861;-.7447,-1.509,-1.5559;.1722,2.7033,.9586;-.2906,3.4236,.5194;-.5226,2.0315,1.1284; 0.000000 0.961787 0.000000 0.985066 1.556496 0.000000 1.900616 2.554666 2.244055 0.000000 3.720923 4.600745 3.227165 3.025302 0.000000 3.749988 4.687808 3.361510 3.279156 0.990612 0.000000 4.211143 5.134353 4.036250 4.133468 2.671959 1.684219 0.000000 3.543196 4.432558 3.552082 3.656333 3.012367 2.128302 0.987273 0.000000 4.665712 5.525655 4.119232 3.884833 0.962117 1.560981 3.128648 3.685592 0.000000 4.833108 5.771344 4.766658 4.455722 3.066732 2.133202 0.962497 1.537559 3.389713 0.000000 2.846273 3.527180 3.072126 0.973641 2.828048 3.163011 4.154095 3.834378 3.549622 4.299484 0.000000 3.052749 3.858194 2.998188 1.521701 1.881433 2.317789 3.547737 3.430521 2.576035 3.732278 0.973858 0.000000 2.821327 3.525339 3.282023 3.269282 4.072548 3.437657 2.711706 1.728040 4.925796 3.055724 3.712357 3.744751 0.000000 3.102613 3.833826 3.655534 2.983962 4.042799 3.475048 2.919048 2.050275 4.864727 2.996823 3.233281 3.383663 0.979943 0.000000 1.859640 2.562244 2.380835 2.637850 3.815539 3.373934 3.079826 2.167219 4.742819 3.589150 3.281534 3.374108 0.974325 1.534219 0.000000 4.034512 4.744988 4.596475 2.988694 4.257202 3.914791 3.798198 3.261696 4.931748 3.511332 2.735583 3.081191 2.768956 1.801251 3.074172 0.000000 4.267750 4.824833 4.976410 3.287958 5.072855 4.792809 4.677224 4.043721 5.784531 4.429895 3.130891 3.698848 3.196476 2.253753 3.426837 0.961911 0.000000 3.475786 4.207266 3.963644 2.121112 3.600078 3.457245 3.754929 3.285065 4.303860 3.616336 1.757228 2.179523 2.931155 2.099284 2.945438 0.983648 1.537661 0.000000 2.714077 3.195940 1.737547 3.356911 2.732206 3.081419 4.101995 4.015054 3.355072 4.915650 3.870608 3.387201 4.427452 4.836292 3.711998 5.684882 6.250594 4.990676 0.000000 3.096701 3.409414 2.177001 3.530865 3.154595 3.724141 4.934722 4.860707 3.671422 5.688730 3.999763 3.585751 5.185961 5.502504 4.406830 6.162177 6.670253 5.370615 0.962254 0.000000 2.938534 3.628625 2.092666 3.070493 1.762844 2.207191 3.463342 3.526486 2.383378 4.193677 3.368411 2.701228 4.209392 4.487340 3.630328 5.153589 5.816001 4.448575 0.981280 1.537117 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:-.6746,-1.7844,-.8869;-.9298,-2.6512,-1.2163;-1.5102,-1.2724,-.7867;-.0178,-1.4995,.8738;-1.187,1.2752,1.1679;-.6063,1.7034,.4891;.3941,2.286,-.7342;.7369,1.4554,-1.1431;-1.5039,1.985,1.7347;1.1527,2.6464,-.264;.2863,-1.0799,1.698;-.1913,-.2312,1.6964;1.3967,-.0452,-1.6899;1.9713,-.1643,-.9051;.6693,-.6749,-1.5358;2.7294,-.3327,.7202;3.2448,-1.1436,.6756;1.8847,-.6022,1.1462;-2.8398,-.2173,-.4151;-3.3942,-.7449,.1682;-2.3468,.38,.1874; 1.3546690 0.9766856 0.8889987 -19.12602 -19.12567 -19.12436 -19.12312 -19.12091 -19.11690 -19.11330 -1.02958 -1.01917 -1.01791 -1.01187 -1.00610 -0.99751 -0.99355 -0.54438 -0.53776 -0.52987 -0.52884 -0.52808 -0.52305 -0.52109 -0.43994 -0.42586 -0.41012 -0.40244 -0.39621 -0.39035 -0.37284 -0.32975 -0.32718 -0.32356 -0.32197 -0.32073 -0.31700 -0.31486 0.00848 0.04508 0.05040 0.06524 0.08240 0.09428 0.10620 0.11362 0.11625 0.13757 0.14557 0.15071 0.15559 0.15949 0.16282 0.16960 0.18450 0.18935 0.19484 0.20616 0.21346 0.22229 0.23116 0.23307 0.23870 0.25016 0.26421 0.26871 0.27505 0.27718 0.27977 0.28484 0.28762 0.30176 0.32484 0.36008 0.37711 0.39811 0.43710 0.44788 0.46649 0.49799 0.51099 0.52090 0.53272 0.53888 0.54342 0.54868 0.56701 0.58500 0.59673 0.61437 0.64316 0.64960 0.66214 0.68659 0.91932 0.92678 0.93904 0.96946 0.97682 0.99235 1.00653 1.02273 1.02883 1.04019 1.04347 1.05799 1.06596 1.07699 1.08383 1.09287 1.09894 1.10312 1.11336 1.12741 1.13356 1.20476 1.22255 1.22520 1.23894 1.26687 1.29215 1.31050 1.33514 1.34413 1.37725 1.38018 1.38325 1.39584 1.41692 1.42457 1.45234 1.47309 1.48866 1.50047 1.51787 1.55481 1.58805 1.59085 1.61330 1.62747 1.64047 1.67643 1.68564 1.70645 1.71689 1.72350 1.76240 1.80396 1.83508 1.85836 2.01778 2.03309 2.03785 2.05768 2.06903 2.20152 2.25086 2.30811 2.31442 2.33096 2.36225 2.38078 2.42753 2.46292 2.53214 2.56644 2.62824 2.63548 2.64453 2.70333 2.71804 2.71897 2.73217 2.74959 2.77443 2.79808 2.82920 2.86704 3.06443 3.07398 3.08420 3.09393 3.10648 3.11451 3.12465 3.13705 3.15522 3.15847 3.16202 3.17911 3.18785 3.19088 3.30659 3.31323 3.32213 3.32799 3.33793 3.36910 3.39009 3.68385 3.69374 3.70778 3.71791 3.73385 3.74161 3.75915 3.90501 3.91109 3.92312 3.92497 3.94322 3.94978 3.95424 4.99375 5.00435 5.01491 5.02401 5.03184 5.04670 5.06304 5.37496 5.40042 5.41815 5.43852 5.44238 5.48251 5.50202 5.65714 5.67230 5.67909 5.68672 5.69744 5.71154 5.74702 49.87597 49.88152 49.90897 49.91774 49.93645 49.94427 49.97932 1-A. -2.7621 -2.0601 3.1135 4.6441 -43.5348 -35.6643 -59.4185 1.8362 -4.2580 12.5163 2.6711 10.5416 -13.2127 1.8362 -4.2580 12.5163 -13.2237 -16.6440 9.8484 -2.4000 -27.6189 23.6589 -20.0828 7.2563 6.6496 -12.7864 -783.7717 -432.4020 -475.1631 -11.7885 -66.7377 31.5540 97.2346 6.7968 53.1419 -153.5118 -239.8997 -151.8891 -1.7661 0.1540 -7.8418 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:1.3453,1.2934,-1.0592;1.9761,1.8083,-1.5766;.9976,1.8965,-.3617;-.3454,.614,-1.5837;-1.6454,.5863,1.1894;-1.0672,-.0922,1.6159;.175,-1.1726,2.1894;.7558,-1.2578,1.3949;-2.4657,.6063,1.6971;-.1787,-2.0579,2.3399;-1.2319,.2056,-1.5614;-1.5054,.3183,-.6285;1.7052,-1.3151,-.0897;1.0627,-1.796,-.6516;1.6674,-.395,-.4217;-.3941,-2.4211,-1.5988;-.17,-2.665,-2.5051;-.7684,-1.5113,-1.6604;.1069,2.7113,.9394;-.3571,3.478,.5812;-.5904,2.0343,1.084; 0.000000 0.964749 0.000000 0.985516 1.562478 0.000000 1.896102 2.610713 2.223068 0.000000 3.807934 4.717963 3.332849 3.062799 0.000000 3.859485 4.802598 3.482637 3.355124 0.988271 0.000000 4.243106 5.129543 4.074798 4.207051 2.721749 1.743340 0.000000 3.588688 4.440707 3.618534 3.686248 3.034604 2.174981 0.987820 0.000000 4.753143 5.647192 4.230498 3.906276 0.964848 1.565339 3.221806 3.734138 0.000000 5.010731 5.910110 4.931483 4.749882 3.235245 2.275416 0.965193 1.551264 3.569483 0.000000 2.842076 3.586082 3.044551 0.976272 2.807638 3.195474 4.236500 3.851297 3.507215 4.631744 0.000000 3.043439 3.903776 2.971002 1.531434 1.842873 2.323321 3.603800 3.419239 2.532490 4.027134 0.978671 0.000000 2.805978 3.469807 3.299878 3.187222 4.059352 3.477160 2.748899 1.763219 4.927540 3.162929 3.620099 3.642269 0.000000 3.128968 3.831558 3.704512 2.942772 4.049594 3.547000 3.041140 2.138308 4.872102 3.249482 3.178020 3.326592 0.979693 0.000000 1.833249 2.506679 2.388191 2.533762 3.812328 3.423678 3.106458 2.208112 4.751266 3.714850 3.172695 3.258591 0.978878 1.543189 0.000000 4.136901 4.848286 4.702038 3.035492 4.287673 4.026266 4.029090 3.411433 4.931444 3.961272 2.757327 3.111355 2.812059 1.846689 3.120995 0.000000 4.478318 5.047562 5.173483 3.410475 5.137775 4.940267 4.938092 4.248187 5.799084 4.882853 3.202891 3.768904 3.342512 2.389538 3.587390 0.964895 0.000000 3.563022 4.307962 4.051986 2.168308 3.645618 3.582900 3.978205 3.423781 4.317156 4.080308 1.781150 2.226079 2.936664 2.109883 2.951880 0.985671 1.549987 0.000000 2.745628 3.261837 1.774801 3.312039 2.765635 3.113755 4.080597 4.047462 3.409280 4.978735 3.784870 3.283970 4.452566 4.874527 3.733221 5.747598 6.391055 5.035429 0.000000 3.218939 3.589958 2.285872 3.590203 3.223598 3.784322 4.949493 4.932398 3.733355 5.811293 4.008070 3.572914 5.260909 5.599238 4.483849 6.289120 6.877238 5.485170 0.965186 0.000000 2.981509 3.703660 2.151932 3.032205 1.794653 2.243217 3.477308 3.570252 2.435461 4.300300 3.279352 2.591276 4.226831 4.518521 3.642365 5.204480 5.928049 4.487201 0.982616 1.546496 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:-.6334,-1.783,-1.0111;-.8379,-2.6027,-1.4769;-1.4943,-1.3316,-.8486;.0373,-1.5527,.7474;-1.1647,1.2141,1.277;-.6617,1.7254,.5972;.2115,2.3681,-.768;.6603,1.5626,-1.1222;-1.4621,1.8527,1.9363;.9261,2.9491,-.4794;.318,-1.1493,1.5909;-.1823,-.3085,1.6128;1.3934,.0488,-1.6515;1.9961,-.0913,-.8919;.6828,-.6103,-1.5143;2.8076,-.3119,.7521;3.4125,-1.0636,.7689;1.9672,-.647,1.1433;-2.8397,-.3036,-.3166;-3.4398,-.8189,.2365;-2.345,.2711,.3084; 1.3182650 0.9638870 0.8695621 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.49D-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 -1.08671116e+00 -8.10520918e-01 1.22494289e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000895069 -0.003454200 -0.000292043 0.001971073 0.001311667 -0.001832106 -0.000156066 0.001248550 0.000954575 0.003237607 0.001627104 -0.000157996 0.000296316 0.001010550 -0.002429188 0.000074571 -0.000428235 0.000538107 0.000648484 0.001052463 0.002052770 0.001466252 -0.000012787 -0.000824483 -0.002445923 0.000312180 0.001460271 -0.001577501 -0.003074142 0.000770030 -0.001937133 -0.001183136 -0.002094887 -0.001057641 0.000985626 0.003537499 0.002206492 -0.000920895 0.001358550 -0.000990953 -0.001369085 -0.001008509 0.000150191 0.003220914 -0.001354229 0.000162924 -0.002141716 0.002055617 0.000868525 -0.001606473 -0.003134027 -0.001339192 0.002059109 -0.000234189 0.002398464 0.000327121 0.001079436 -0.001112396 0.003205955 -0.000964429 -0.001969025 -0.002170571 0.000519233 0.003537499 0.001683053 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361122078758 -535.361146822936 -0.000024744178 -535.361146918610 -0.000000095674 -535.361147066869 -0.000000148259 -535.361147079087 -0.000000012218 -535.361147079136 -0.000000000049 -535.361147079209 -0.000000000073 -535.361147079 7 5.335147290484e+02 -2.046049786321e+03 5.872017605488e+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) PT8908S Mon Apr 24 17:18:13 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 -0.769522 0.351475 0.415686 0.340138 -0.785852 0.437654 -0.729466 0.412416 0.348320 0.307493 -0.687736 0.359638 -0.761704 0.392038 0.381107 -0.755869 0.320822 0.418369 -0.721961 0.311177 0.415777 -0.00000 -19.12927 -19.12810 -19.12511 -19.12312 -19.12101 -19.11566 -19.11339 -1.02765 -1.01783 -1.01528 -1.01046 -1.00524 -0.99683 -0.99254 -0.54577 -0.53968 -0.53089 -0.52985 -0.52676 -0.52206 -0.51945 -0.44006 -0.42417 -0.40754 -0.39919 -0.39417 -0.38863 -0.37069 -0.33133 -0.32864 -0.32398 -0.32235 -0.32066 -0.31690 -0.31407 0.00805 0.04528 0.04897 0.06281 0.08070 0.09557 0.10692 0.11276 0.11521 0.13784 0.14506 0.14775 0.15578 0.15755 0.16110 0.17092 0.17696 0.19026 0.19369 0.20216 0.21232 0.22049 0.22694 0.23094 0.23712 0.24943 0.25997 0.26449 0.27152 0.27504 0.27863 0.28482 0.29331 0.30152 0.32133 0.35705 0.36382 0.37770 0.41802 0.43279 0.45472 0.49867 0.50293 0.51364 0.52877 0.53205 0.55075 0.55265 0.56722 0.58675 0.59095 0.60483 0.63195 0.64289 0.64807 0.67449 0.92780 0.93155 0.94705 0.97388 0.98200 1.00149 1.01718 1.02278 1.03090 1.03214 1.03994 1.04991 1.06220 1.07115 1.08188 1.08905 1.09685 1.10342 1.10603 1.11673 1.12767 1.21411 1.23153 1.23474 1.24162 1.26383 1.27228 1.31334 1.31770 1.33836 1.36392 1.36944 1.37758 1.39239 1.39749 1.41553 1.42868 1.46092 1.47923 1.49792 1.52423 1.54833 1.58670 1.58928 1.61345 1.63169 1.63674 1.66193 1.68555 1.70041 1.71226 1.72460 1.77105 1.79777 1.83606 1.85340 2.01775 2.03360 2.03474 2.04845 2.06367 2.17837 2.23446 2.28537 2.30769 2.32670 2.35300 2.35644 2.40174 2.43619 2.51695 2.55359 2.57816 2.59035 2.60586 2.68167 2.68840 2.70360 2.72495 2.73333 2.76675 2.78477 2.80931 2.85681 3.06134 3.07587 3.08166 3.09064 3.10434 3.11206 3.12428 3.13760 3.14646 3.15364 3.16235 3.16808 3.17222 3.18687 3.30485 3.30654 3.31933 3.32128 3.32552 3.35578 3.38579 3.68618 3.69849 3.70849 3.71801 3.72103 3.72428 3.75246 3.89651 3.90528 3.91566 3.92017 3.93226 3.94075 3.94867 4.99211 4.99752 5.00940 5.01370 5.02347 5.03596 5.06036 5.35372 5.38455 5.40663 5.43795 5.44250 5.46700 5.48532 5.65011 5.65814 5.66799 5.66996 5.68614 5.70611 5.74296 49.86664 49.87027 49.89991 49.90843 49.93021 49.93618 49.96788 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 -0.761491 0.353434 0.410050 0.335416 -0.756056 0.411734 -0.734725 0.410447 0.349845 0.314551 -0.700733 0.374211 -0.755124 0.379616 0.387854 -0.753958 0.324970 0.410141 -0.724173 0.316859 0.407131 -0.00000 -1.02700169e+00 -6.70479089e-01 1.11829366e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6104 -1.7042 2.8424 4.2187 -42.4125 -34.2571 -56.4382 2.3844 -4.7494 12.7869 1.9567 10.1122 -12.0689 2.3844 -4.7494 12.7869 -10.8406 -3.0103 12.0537 2.5826 -31.2929 25.0765 -21.7289 4.4738 0.3054 -16.0805 -747.2283 -418.4075 -460.0680 -18.8499 -56.3283 48.7010 91.8042 2.7007 64.7995 -164.2801 -232.2474 -145.0761 -8.1258 -6.4321 -8.0097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611471 3.638E-9 7.32E-6 -2.8538286,3.7712975,-0.9174689,1.6927896,-12.3450296,-2.9488157 C01 [X(H14O7)] -1.0114981 1.2283412 -0.472128 -0.000020513 -0.000003375 -0.000012605 0.000002011 -0.000010591 -0.000005281 0.000002838 -0.000000741 0.000003226 -0.000010585 -0.000002120 0.000011159 0.000004216 -0.000006662 -0.000006814 0.000003942 0.000008423 0.000010067 0.000001388 0.000006502 -0.000006511 0.000005539 -0.000001674 0.000001753 0.000005350 0.000005669 0.000001916 0.000007142 0.000009437 0.000005446 0.000000815 -0.000012351 -0.000006481 -0.000007498 0.000004859 0.000005562 0.000005652 0.000004438 -0.000003929 -0.000014934 -0.000002545 0.000006451 0.000008831 0.000006687 -0.000002331 0.000008087 -0.000001511 0.000002749 -0.000009905 -0.000007086 0.000009411 0.000005292 -0.000001527 0.000008498 -0.000003043 0.000001790 -0.000022389 0.000001518 0.000000691 0.000001675 0.000003858 0.000001688 -0.000001573 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:1.3453,1.2934,-1.0592;1.9761,1.8083,-1.5766;.9976,1.8965,-.3617;-.3454,.614,-1.5837;-1.6454,.5863,1.1894;-1.0672,-.0922,1.6159;.175,-1.1726,2.1894;.7558,-1.2578,1.3949;-2.4657,.6063,1.6971;-.1787,-2.0579,2.3399;-1.2319,.2056,-1.5614;-1.5054,.3183,-.6285;1.7052,-1.3151,-.0897;1.0627,-1.796,-.6516;1.6674,-.395,-.4217;-.3941,-2.4211,-1.5988;-.17,-2.665,-2.5051;-.7684,-1.5113,-1.6604;.1069,2.7113,.9394;-.3571,3.478,.5812;-.5904,2.0343,1.0841; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF6 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:1.3453,1.2934,-1.0592;1.9761,1.8083,-1.5766;.9976,1.8965,-.3617;-.3454,.614,-1.5837;-1.6454,.5863,1.1894;-1.0672,-.0922,1.6159;.175,-1.1726,2.1894;.7558,-1.2578,1.3949;-2.4657,.6063,1.6971;-.1787,-2.0579,2.3399;-1.2319,.2056,-1.5614;-1.5054,.3183,-.6285;1.7052,-1.3151,-.0897;1.0627,-1.796,-.6516;1.6674,-.395,-.4217;-.3941,-2.4211,-1.5988;-.17,-2.665,-2.5051;-.7684,-1.5113,-1.6604;.1069,2.7113,.9394;-.3571,3.478,.5812;-.5904,2.0343,1.084; Optimization 7H2O-solo/ CONF6 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/CONF6/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 3 4 5 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 15 19 11 6 9 12 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9647 0.9855 1.8961 1.8332 1.7748 0.9763 0.9883 0.9648 1.8429 1.7947 1.7433 0.9878 0.9652 1.7632 0.9787 1.7812 0.9797 0.9789 1.8467 0.9649 0.9857 0.9652 0.9826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 6 6 6 9 9 12 6 6 8 4 4 12 5 8 8 14 14 14 17 3 3 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 4 15 4 15 15 11 9 12 21 12 21 21 8 10 10 12 18 18 11 14 15 15 17 18 18 20 21 21 106.4776 128.7484 124.2719 95.7678 112.305 85.5777 162.4081 106.5326 106.3431 103.6078 125.9228 120.9251 90.8468 101.9902 111.0121 105.1712 103.1393 99.5327 103.6906 168.0417 98.382 103.5473 103.9824 112.584 91.0986 105.2365 109.5013 98.4969 105.1127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 13 1 11 5 1 5 7 13 1 11 5 3 6 8 14 15 18 21 3 6 8 14 15 18 21 19 7 13 16 13 16 19 19 7 13 16 13 16 19 7 1 11 4 5 7 4 7 1 11 4 5 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.6733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.9334 175.4715 170.1262 173.5399 171.6234 171.622 188.1707 178.8071 178.6273 187.1685 175.2704 185.3106 187.2518 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 4 4 2 2 4 4 15 15 2 3 15 1 1 9 9 12 12 21 21 6 9 21 6 6 9 9 12 12 6 6 10 10 4 18 4 4 12 12 8 8 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 11 11 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 13 13 13 13 12 12 16 16 16 16 16 16 16 16 8 14 8 14 8 14 20 21 20 21 20 21 11 11 11 12 18 8 10 8 10 8 10 11 11 11 3 20 3 20 3 20 14 15 14 15 5 5 14 17 14 17 17 18 17 18 148.6134 -110.7053 15.9879 116.6692 -77.4301 23.2512 57.7363 165.6249 -75.0395 32.8491 -160.1131 -52.2245 -170.6293 -54.1035 57.9081 22.2135 -84.3839 161.8476 50.8454 23.5647 -87.4376 -69.249 179.7488 -57.6296 177.0159 46.8208 72.2632 -176.2418 -168.2759 -56.781 -34.1123 77.3827 -67.5974 38.6105 47.6087 153.8166 -18.1821 85.2269 32.3304 -79.8018 -72.7554 175.1124 -174.7067 79.6618 80.9441 -24.6875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00031 0.00042 0.00060 0.00078 0.00122 0.00158 0.00202 0.00278 0.00352 0.00360 0.00388 0.00562 0.00596 0.00632 0.00754 0.00790 0.00798 0.00902 0.00954 0.01041 0.01067 0.01130 0.01174 0.01242 0.01275 0.01368 0.01483 0.01529 0.01592 0.01612 0.01644 0.01678 0.01867 0.01995 0.02250 0.04870 0.04910 0.05082 0.05381 0.05544 0.05763 0.06197 0.40605 0.41928 0.42279 0.43036 0.43245 0.44662 0.45571 0.46445 0.46932 0.52641 0.52657 0.52729 0.52802 0.52835 Angle between quadratic step and forces= 63.38 degrees. 1 2 3 0.00147200 0.00000253 0.00000000 0.00000246 0.00000113 0.00000113 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 1.82311 1.86236 3.58311 3.46434 3.35389 1.84489 1.86756 1.82330 3.48252 3.39140 3.29444 1.86671 1.82395 3.33200 1.84942 3.36589 1.85135 1.84981 3.48974 1.82339 1.86265 1.82394 1.85687 1.85838 2.24708 2.16895 1.67146 1.96009 1.49361 2.83456 1.85934 1.85604 1.80830 2.19777 2.11054 1.58558 1.78007 1.93753 1.83558 1.80012 1.73717 1.80974 2.93288 1.71709 1.80724 1.81483 1.96496 1.58997 1.83672 1.91116 1.71909 1.83456 2.97881 2.96590 3.06256 2.96926 3.02884 2.99539 2.99537 3.28420 3.12077 3.11763 3.26671 3.05905 3.23428 3.26816 2.59379 -1.93217 0.27904 2.03626 -1.35141 0.40581 1.00769 2.89070 -1.30969 0.57333 -2.79450 -0.91149 -2.97804 -0.94428 1.01069 0.38770 -1.47278 2.82477 0.88742 0.41128 -1.52607 -1.20862 3.13721 -1.00583 3.08951 0.81718 1.26123 -3.07600 -2.93697 -0.99102 -0.59537 1.35058 -1.17980 0.67388 0.83093 2.68461 -0.31734 1.48749 0.56427 -1.39280 -1.26982 3.05629 -3.04921 1.39036 1.41274 -0.43088 -0.00000 0.00000 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-0.00078 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00266 -0.00289 0.00115 -0.00118 0.00110 0.00015 0.00004 0.00028 -0.00119 0.00029 -0.00086 0.00127 0.00054 0.00002 0.00003 -0.00007 -0.00017 0.00009 -0.00085 -0.00091 -0.00004 -0.00006 0.00130 0.00035 0.00002 0.00194 -0.00006 0.00005 -0.00058 -0.00030 -0.00015 -0.00009 -0.00005 0.00041 0.00002 0.00013 0.00009 -0.00001 -0.00006 -0.00063 -0.00033 0.00008 -0.00180 -0.00284 0.00283 0.00178 0.00113 0.00009 0.00190 0.00228 -0.00197 -0.00158 -0.00348 -0.00310 -0.00465 -0.00212 -0.00326 0.00363 0.00360 0.00203 0.00177 0.00133 0.00108 0.00028 0.00002 0.00083 0.00021 -0.00000 0.00200 0.00415 0.00045 0.00261 0.00149 0.00365 -0.00063 -0.00096 -0.00041 -0.00074 -0.00207 -0.00224 -0.00034 -0.00195 -0.00029 -0.00190 0.00035 0.00006 0.00057 0.00028 -0.00000 0.00002 -0.00043 -0.00047 -0.00054 -0.00002 0.00002 -0.00000 -0.00024 -0.00011 -0.00028 -0.00000 -0.00001 0.00006 0.00001 -0.00022 0.00003 0.00006 -0.00078 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00266 -0.00289 0.00115 -0.00118 0.00110 0.00015 0.00004 0.00028 -0.00119 0.00029 -0.00086 0.00127 0.00054 0.00002 0.00003 -0.00007 -0.00017 0.00009 -0.00085 -0.00091 -0.00004 -0.00006 0.00130 0.00035 0.00002 0.00194 -0.00006 0.00005 -0.00058 -0.00030 -0.00015 -0.00009 -0.00005 0.00041 0.00002 0.00013 0.00008 -0.00001 -0.00006 -0.00063 -0.00033 0.00009 -0.00179 -0.00284 0.00283 0.00178 0.00113 0.00009 0.00190 0.00228 -0.00197 -0.00158 -0.00348 -0.00310 -0.00465 -0.00212 -0.00326 0.00363 0.00360 0.00203 0.00177 0.00133 0.00108 0.00028 0.00002 0.00083 0.00021 -0.00000 0.00200 0.00415 0.00045 0.00261 0.00149 0.00365 -0.00063 -0.00096 -0.00041 -0.00074 -0.00207 -0.00224 -0.00034 -0.00195 -0.00029 -0.00190 0.00035 0.00006 0.00057 0.00028 1.82311 1.86238 3.58269 3.46387 3.35335 1.84487 1.86758 1.82329 3.48228 3.39129 3.29415 1.86671 1.82394 3.33206 1.84943 3.36567 1.85139 1.84987 3.48895 1.82338 1.86266 1.82392 1.85689 1.85843 2.24974 2.16606 1.67262 1.95891 1.49471 2.83470 1.85938 1.85632 1.80711 2.19806 2.10968 1.58684 1.78060 1.93755 1.83561 1.80005 1.73701 1.80983 2.93203 1.71618 1.80720 1.81477 1.96626 1.59032 1.83674 1.91310 1.71903 1.83461 2.97823 2.96560 3.06240 2.96917 3.02879 2.99581 2.99539 3.28433 3.12086 3.11763 3.26665 3.05842 3.23395 3.26825 2.59200 -1.93501 0.28187 2.03804 -1.35028 0.40589 1.00959 2.89298 -1.31166 0.57174 -2.79798 -0.91458 -2.98269 -0.94640 1.00742 0.39133 -1.46918 2.82680 0.88919 0.41262 -1.52500 -1.20834 3.13723 -1.00500 3.08972 0.81718 1.26323 -3.07185 -2.93651 -0.98841 -0.59388 1.35423 -1.18042 0.67292 0.83051 2.68386 -0.31941 1.48525 0.56394 -1.39475 -1.27011 3.05439 -3.04886 1.39042 1.41331 -0.43060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.008456 0.001472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115762e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.9817295791 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) -0.0181752229 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964749 0.000000 0.985516 1.562478 0.000000 1.896102 2.610713 2.223068 0.000000 3.807934 4.717963 3.332849 3.062799 0.000000 3.859485 4.802598 3.482637 3.355124 0.988271 0.000000 4.243106 5.129543 4.074798 4.207051 2.721749 1.743340 0.000000 3.588688 4.440707 3.618534 3.686248 3.034604 2.174981 0.987820 0.000000 4.753143 5.647192 4.230498 3.906276 0.964848 1.565339 3.221806 3.734138 0.000000 5.010731 5.910110 4.931483 4.749882 3.235245 2.275416 0.965193 1.551264 3.569483 0.000000 2.842076 3.586082 3.044551 0.976272 2.807638 3.195474 4.236500 3.851297 3.507215 4.631744 0.000000 3.043439 3.903776 2.971002 1.531434 1.842873 2.323321 3.603800 3.419239 2.532490 4.027134 0.978671 0.000000 2.805978 3.469807 3.299878 3.187222 4.059352 3.477160 2.748899 1.763219 4.927540 3.162929 3.620099 3.642269 0.000000 3.128968 3.831558 3.704512 2.942772 4.049594 3.547000 3.041140 2.138308 4.872102 3.249482 3.178020 3.326592 0.979693 0.000000 1.833249 2.506679 2.388191 2.533762 3.812328 3.423678 3.106458 2.208112 4.751266 3.714850 3.172695 3.258591 0.978878 1.543189 0.000000 4.136901 4.848286 4.702038 3.035492 4.287673 4.026266 4.029090 3.411433 4.931444 3.961272 2.757327 3.111355 2.812059 1.846689 3.120995 0.000000 4.478318 5.047562 5.173483 3.410475 5.137775 4.940267 4.938092 4.248187 5.799084 4.882853 3.202891 3.768904 3.342512 2.389538 3.587390 0.964895 0.000000 3.563022 4.307962 4.051986 2.168308 3.645618 3.582900 3.978205 3.423781 4.317156 4.080308 1.781150 2.226079 2.936664 2.109883 2.951880 0.985671 1.549987 0.000000 2.745628 3.261837 1.774801 3.312039 2.765635 3.113755 4.080597 4.047462 3.409280 4.978735 3.784870 3.283970 4.452566 4.874527 3.733221 5.747598 6.391055 5.035429 0.000000 3.218939 3.589958 2.285872 3.590203 3.223598 3.784322 4.949493 4.932398 3.733355 5.811293 4.008070 3.572914 5.260909 5.599238 4.483849 6.289120 6.877238 5.485170 0.965186 0.000000 2.981509 3.703660 2.151932 3.032205 1.794653 2.243217 3.477308 3.570252 2.435461 4.300300 3.279352 2.591276 4.226831 4.518521 3.642365 5.204480 5.928049 4.487201 0.982616 1.546496 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:-.6334,-1.783,-1.0111;-.8379,-2.6027,-1.4769;-1.4943,-1.3316,-.8486;.0373,-1.5527,.7474;-1.1647,1.2141,1.277;-.6617,1.7254,.5972;.2115,2.3681,-.768;.6603,1.5626,-1.1222;-1.4621,1.8527,1.9363;.9261,2.9491,-.4794;.318,-1.1493,1.5909;-.1823,-.3085,1.6128;1.3934,.0488,-1.6515;1.9961,-.0913,-.8919;.6828,-.6103,-1.5143;2.8076,-.3119,.7521;3.4125,-1.0636,.7689;1.9672,-.647,1.1433;-2.8397,-.3036,-.3166;-3.4398,-.8189,.2365;-2.345,.2711,.3084; 1.3182650 0.9638870 0.8695621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.49D-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 -535.361147079214 -535.361147079 1 5.335147311827e+02 -2.046049786544e+03 5.872017586368e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D+01 1.34D+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= 9.49D-01 1.23D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.00D-02 1.19D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.24D-05 6.59D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.22D-08 2.47D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.24D-11 6.70D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.67D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.096 0.239 76.190 -0.798 1.950 74.010 72.356 0.586 71.514 -0.834 2.640 68.296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2061.400S Mon Apr 24 17:22:32 2023 -19.12927 -19.12810 -19.12511 -19.12312 -19.12101 -19.11566 -19.11339 -1.02765 -1.01783 -1.01528 -1.01046 -1.00524 -0.99683 -0.99254 -0.54577 -0.53968 -0.53089 -0.52985 -0.52676 -0.52206 -0.51945 -0.44006 -0.42417 -0.40754 -0.39919 -0.39417 -0.38863 -0.37069 -0.33133 -0.32864 -0.32398 -0.32235 -0.32066 -0.31690 -0.31407 0.00805 0.04528 0.04897 0.06281 0.08070 0.09557 0.10692 0.11276 0.11521 0.13784 0.14506 0.14775 0.15578 0.15755 0.16110 0.17092 0.17696 0.19026 0.19369 0.20216 0.21232 0.22049 0.22694 0.23094 0.23712 0.24943 0.25997 0.26449 0.27152 0.27504 0.27863 0.28482 0.29331 0.30152 0.32133 0.35705 0.36382 0.37770 0.41802 0.43279 0.45472 0.49867 0.50293 0.51364 0.52877 0.53205 0.55075 0.55265 0.56722 0.58675 0.59095 0.60483 0.63195 0.64289 0.64807 0.67449 0.92780 0.93155 0.94705 0.97388 0.98200 1.00149 1.01718 1.02278 1.03090 1.03214 1.03994 1.04991 1.06220 1.07115 1.08188 1.08905 1.09685 1.10342 1.10603 1.11673 1.12767 1.21411 1.23153 1.23474 1.24162 1.26383 1.27228 1.31334 1.31770 1.33836 1.36392 1.36944 1.37758 1.39239 1.39749 1.41553 1.42868 1.46092 1.47923 1.49792 1.52423 1.54833 1.58670 1.58928 1.61345 1.63169 1.63674 1.66193 1.68555 1.70041 1.71226 1.72460 1.77105 1.79777 1.83606 1.85340 2.01775 2.03360 2.03474 2.04845 2.06367 2.17837 2.23446 2.28537 2.30769 2.32670 2.35300 2.35644 2.40174 2.43619 2.51695 2.55359 2.57816 2.59035 2.60586 2.68167 2.68840 2.70360 2.72495 2.73333 2.76675 2.78477 2.80931 2.85681 3.06134 3.07587 3.08166 3.09064 3.10434 3.11206 3.12428 3.13760 3.14646 3.15364 3.16235 3.16808 3.17222 3.18687 3.30485 3.30654 3.31933 3.32128 3.32552 3.35578 3.38579 3.68618 3.69849 3.70849 3.71801 3.72103 3.72428 3.75246 3.89651 3.90528 3.91566 3.92017 3.93226 3.94075 3.94867 4.99211 4.99752 5.00940 5.01370 5.02347 5.03596 5.06036 5.35372 5.38455 5.40663 5.43795 5.44250 5.46700 5.48532 5.65011 5.65814 5.66799 5.66996 5.68614 5.70611 5.74296 49.86664 49.87027 49.89991 49.90843 49.93021 49.93618 49.96788 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 -0.761491 0.353434 0.410050 0.335416 -0.756056 0.411734 -0.734725 0.410447 0.349845 0.314551 -0.700733 0.374211 -0.755124 0.379616 0.387854 -0.753958 0.324970 0.410141 -0.724173 0.316859 0.407131 -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 0.001993 0.005523 -0.009727 0.008894 0.012346 -0.018847 -0.000183 0.00000 -1.02700170e+00 -6.70478953e-01 1.11829364e+00 7.80957960e+01 2.39211757e-01 7.61903441e+01 -7.98412798e-01 1.95007580e+00 7.40100094e+01 -13.7955 -11.2571 -8.5081 -0.0011 -0.0001 0.0012 32.2693 39.5048 47.7662 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 32.1463 39.3327 47.5908 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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:1.3453,1.2934,-1.0592;1.9761,1.8083,-1.5766;.9976,1.8965,-.3617;-.3454,.614,-1.5837;-1.6454,.5863,1.1894;-1.0672,-.0922,1.6159;.175,-1.1726,2.1894;.7558,-1.2578,1.3949;-2.4657,.6063,1.6971;-.1787,-2.0579,2.3399;-1.2319,.2056,-1.5614;-1.5054,.3183,-.6285;1.7052,-1.3151,-.0897;1.0627,-1.796,-.6516;1.6674,-.395,-.4217;-.3941,-2.4211,-1.5988;-.17,-2.665,-2.5051;-.7684,-1.5113,-1.6604;.1069,2.7113,.9394;-.3571,3.478,.5812;-.5904,2.0343,1.0841; 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:1.3453,1.2934,-1.0592;1.9761,1.8083,-1.5766;.9976,1.8965,-.3617;-.3454,.614,-1.5837;-1.6454,.5863,1.1894;-1.0672,-.0922,1.6159;.175,-1.1726,2.1894;.7558,-1.2578,1.3949;-2.4657,.6063,1.6971;-.1787,-2.0579,2.3399;-1.2319,.2056,-1.5614;-1.5054,.3183,-.6285;1.7052,-1.3151,-.0897;1.0627,-1.796,-.6516;1.6674,-.395,-.4217;-.3941,-2.4211,-1.5988;-.17,-2.665,-2.5051;-.7684,-1.5113,-1.6604;.1069,2.7113,.9394;-.3571,3.478,.5812;-.5904,2.0343,1.084; 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/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.9817295791 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) -0.0181752229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964749 0.000000 0.985516 1.562478 0.000000 1.896102 2.610713 2.223068 0.000000 3.807934 4.717963 3.332849 3.062799 0.000000 3.859485 4.802598 3.482637 3.355124 0.988271 0.000000 4.243106 5.129543 4.074798 4.207051 2.721749 1.743340 0.000000 3.588688 4.440707 3.618534 3.686248 3.034604 2.174981 0.987820 0.000000 4.753143 5.647192 4.230498 3.906276 0.964848 1.565339 3.221806 3.734138 0.000000 5.010731 5.910110 4.931483 4.749882 3.235245 2.275416 0.965193 1.551264 3.569483 0.000000 2.842076 3.586082 3.044551 0.976272 2.807638 3.195474 4.236500 3.851297 3.507215 4.631744 0.000000 3.043439 3.903776 2.971002 1.531434 1.842873 2.323321 3.603800 3.419239 2.532490 4.027134 0.978671 0.000000 2.805978 3.469807 3.299878 3.187222 4.059352 3.477160 2.748899 1.763219 4.927540 3.162929 3.620099 3.642269 0.000000 3.128968 3.831558 3.704512 2.942772 4.049594 3.547000 3.041140 2.138308 4.872102 3.249482 3.178020 3.326592 0.979693 0.000000 1.833249 2.506679 2.388191 2.533762 3.812328 3.423678 3.106458 2.208112 4.751266 3.714850 3.172695 3.258591 0.978878 1.543189 0.000000 4.136901 4.848286 4.702038 3.035492 4.287673 4.026266 4.029090 3.411433 4.931444 3.961272 2.757327 3.111355 2.812059 1.846689 3.120995 0.000000 4.478318 5.047562 5.173483 3.410475 5.137775 4.940267 4.938092 4.248187 5.799084 4.882853 3.202891 3.768904 3.342512 2.389538 3.587390 0.964895 0.000000 3.563022 4.307962 4.051986 2.168308 3.645618 3.582900 3.978205 3.423781 4.317156 4.080308 1.781150 2.226079 2.936664 2.109883 2.951880 0.985671 1.549987 0.000000 2.745628 3.261837 1.774801 3.312039 2.765635 3.113755 4.080597 4.047462 3.409280 4.978735 3.784870 3.283970 4.452566 4.874527 3.733221 5.747598 6.391055 5.035429 0.000000 3.218939 3.589958 2.285872 3.590203 3.223598 3.784322 4.949493 4.932398 3.733355 5.811293 4.008070 3.572914 5.260909 5.599238 4.483849 6.289120 6.877238 5.485170 0.965186 0.000000 2.981509 3.703660 2.151932 3.032205 1.794653 2.243217 3.477308 3.570252 2.435461 4.300300 3.279352 2.591276 4.226831 4.518521 3.642365 5.204480 5.928049 4.487201 0.982616 1.546496 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:-.6334,-1.783,-1.0111;-.8379,-2.6027,-1.4769;-1.4943,-1.3316,-.8486;.0373,-1.5527,.7474;-1.1647,1.2141,1.277;-.6617,1.7254,.5972;.2115,2.3681,-.768;.6603,1.5626,-1.1222;-1.4621,1.8527,1.9363;.9261,2.9491,-.4794;.318,-1.1493,1.5909;-.1823,-.3085,1.6128;1.3934,.0488,-1.6515;1.9961,-.0913,-.8919;.6828,-.6103,-1.5143;2.8076,-.3119,.7521;3.4125,-1.0636,.7689;1.9672,-.647,1.1433;-2.8397,-.3036,-.3166;-3.4398,-.8189,.2365;-2.345,.2711,.3084; 1.3182650 0.9638870 0.8695621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.49D-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 -535.361147079211 -535.361147079 1 5.335147281395e+02 -2.046049786221e+03 5.872017613573e+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. PT49.800S Mon Apr 24 17:22:38 2023 -19.12927 -19.12810 -19.12511 -19.12312 -19.12101 -19.11566 -19.11339 -1.02765 -1.01783 -1.01528 -1.01046 -1.00524 -0.99683 -0.99254 -0.54577 -0.53968 -0.53089 -0.52985 -0.52676 -0.52206 -0.51945 -0.44006 -0.42417 -0.40754 -0.39919 -0.39417 -0.38863 -0.37069 -0.33133 -0.32864 -0.32398 -0.32235 -0.32066 -0.31690 -0.31407 0.00805 0.04528 0.04897 0.06281 0.08070 0.09557 0.10692 0.11276 0.11521 0.13784 0.14506 0.14775 0.15578 0.15755 0.16110 0.17092 0.17696 0.19026 0.19369 0.20216 0.21232 0.22049 0.22694 0.23094 0.23712 0.24943 0.25997 0.26449 0.27152 0.27504 0.27863 0.28482 0.29331 0.30152 0.32133 0.35705 0.36382 0.37770 0.41802 0.43279 0.45472 0.49867 0.50293 0.51364 0.52877 0.53205 0.55075 0.55265 0.56722 0.58675 0.59095 0.60483 0.63195 0.64289 0.64807 0.67449 0.92780 0.93155 0.94705 0.97388 0.98200 1.00149 1.01718 1.02278 1.03090 1.03214 1.03994 1.04991 1.06220 1.07115 1.08188 1.08905 1.09685 1.10342 1.10603 1.11673 1.12767 1.21411 1.23153 1.23474 1.24162 1.26383 1.27228 1.31334 1.31770 1.33836 1.36392 1.36944 1.37758 1.39239 1.39749 1.41553 1.42868 1.46092 1.47923 1.49792 1.52423 1.54833 1.58670 1.58928 1.61345 1.63169 1.63674 1.66193 1.68555 1.70041 1.71226 1.72460 1.77105 1.79777 1.83606 1.85340 2.01775 2.03360 2.03474 2.04845 2.06367 2.17837 2.23446 2.28537 2.30769 2.32670 2.35300 2.35644 2.40174 2.43619 2.51695 2.55359 2.57816 2.59035 2.60586 2.68167 2.68840 2.70360 2.72495 2.73333 2.76675 2.78477 2.80931 2.85681 3.06134 3.07587 3.08166 3.09064 3.10434 3.11206 3.12428 3.13760 3.14646 3.15364 3.16235 3.16808 3.17222 3.18687 3.30485 3.30654 3.31933 3.32128 3.32552 3.35578 3.38579 3.68618 3.69849 3.70849 3.71801 3.72103 3.72428 3.75246 3.89651 3.90528 3.91566 3.92017 3.93226 3.94075 3.94867 4.99211 4.99752 5.00940 5.01370 5.02347 5.03596 5.06036 5.35372 5.38455 5.40663 5.43795 5.44250 5.46700 5.48532 5.65011 5.65814 5.66799 5.66996 5.68614 5.70611 5.74296 49.86664 49.87027 49.89991 49.90843 49.93021 49.93618 49.96788 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 -0.761491 0.353434 0.410050 0.335416 -0.756056 0.411734 -0.734725 0.410447 0.349845 0.314551 -0.700733 0.374211 -0.755124 0.379616 0.387854 -0.753958 0.324970 0.410141 -0.724173 0.316860 0.407131 -0.00000 -2.6104 -1.7042 2.8424 4.2187 -42.4125 -34.2571 -56.4382 2.3844 -4.7494 12.7869 1.9567 10.1122 -12.0689 2.3844 -4.7494 12.7869 -10.8406 -3.0103 12.0537 2.5826 -31.2929 25.0765 -21.7289 4.4738 0.3054 -16.0805 -747.2282 -418.4076 -460.0680 -18.8499 -56.3283 48.7010 91.8042 2.7007 64.7995 -164.2801 -232.2474 -145.0761 -8.1258 -6.4321 -8.0097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611471 RMSD=2.942e-09 Dipole=-1.0114982,1.2283412,-0.4721281 Quadrupole=-2.8538284,3.771297,-0.9174686,1.6927885,-12.3450299,-2.9488159 PG=C01 [X(H14O7)] 0 1.3452848473 1.2933850559 -1.0591909611 0 1.976091492 1.8082812808 -1.5765930005 0 0.9975862221 1.8965347494 -0.3616539726 0 -0.3454266977 0.6139935528 -1.5837154006 0 -1.6454466747 0.5863319135 1.1893557048 0 -1.0671734954 -0.0921789896 1.615856297 0 0.1750159465 -1.1725520201 2.1894360487 0 0.7557563683 -1.2577914449 1.3949152517 0 -2.4656697627 0.6063182873 1.6970621108 0 -0.1787478325 -2.0578840329 2.3398888632 0 -1.231910954 0.2056352231 -1.5614421447 0 -1.50538047 0.3183125622 -0.6285351711 0 1.705199271 -1.3150918908 -0.0897452908 0 1.0627355933 -1.7960342931 -0.6516474517 0 1.6674454665 -0.3950011031 -0.421722597 0 -0.3941336115 -2.4210704799 -1.5988136059 0 -0.1700065676 -2.6649809588 -2.5050684496 0 -0.768355282 -1.5112846835 -1.6604246732 0 0.1069439131 2.7112815844 0.9394471227 0 -0.3571009853 3.4780216826 0.5811782663 0 -0.5904219464 2.0342999473 1.0840500971 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:1.3453,1.2934,-1.0592;1.9761,1.8083,-1.5766;.9976,1.8965,-.3617;-.3454,.614,-1.5837;-1.6454,.5863,1.1894;-1.0672,-.0922,1.6159;.175,-1.1726,2.1894;.7558,-1.2578,1.3949;-2.4657,.6063,1.6971;-.1787,-2.0579,2.3399;-1.2319,.2056,-1.5614;-1.5054,.3183,-.6285;1.7052,-1.3151,-.0897;1.0627,-1.796,-.6516;1.6674,-.395,-.4217;-.3941,-2.4211,-1.5988;-.17,-2.665,-2.5051;-.7684,-1.5113,-1.6604;.1069,2.7113,.9394;-.3571,3.478,.5812;-.5904,2.0343,1.084; 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/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.9817295791 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) -0.0181752229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964749 0.000000 0.985516 1.562478 0.000000 1.896102 2.610713 2.223068 0.000000 3.807934 4.717963 3.332849 3.062799 0.000000 3.859485 4.802598 3.482637 3.355124 0.988271 0.000000 4.243106 5.129543 4.074798 4.207051 2.721749 1.743340 0.000000 3.588688 4.440707 3.618534 3.686248 3.034604 2.174981 0.987820 0.000000 4.753143 5.647192 4.230498 3.906276 0.964848 1.565339 3.221806 3.734138 0.000000 5.010731 5.910110 4.931483 4.749882 3.235245 2.275416 0.965193 1.551264 3.569483 0.000000 2.842076 3.586082 3.044551 0.976272 2.807638 3.195474 4.236500 3.851297 3.507215 4.631744 0.000000 3.043439 3.903776 2.971002 1.531434 1.842873 2.323321 3.603800 3.419239 2.532490 4.027134 0.978671 0.000000 2.805978 3.469807 3.299878 3.187222 4.059352 3.477160 2.748899 1.763219 4.927540 3.162929 3.620099 3.642269 0.000000 3.128968 3.831558 3.704512 2.942772 4.049594 3.547000 3.041140 2.138308 4.872102 3.249482 3.178020 3.326592 0.979693 0.000000 1.833249 2.506679 2.388191 2.533762 3.812328 3.423678 3.106458 2.208112 4.751266 3.714850 3.172695 3.258591 0.978878 1.543189 0.000000 4.136901 4.848286 4.702038 3.035492 4.287673 4.026266 4.029090 3.411433 4.931444 3.961272 2.757327 3.111355 2.812059 1.846689 3.120995 0.000000 4.478318 5.047562 5.173483 3.410475 5.137775 4.940267 4.938092 4.248187 5.799084 4.882853 3.202891 3.768904 3.342512 2.389538 3.587390 0.964895 0.000000 3.563022 4.307962 4.051986 2.168308 3.645618 3.582900 3.978205 3.423781 4.317156 4.080308 1.781150 2.226079 2.936664 2.109883 2.951880 0.985671 1.549987 0.000000 2.745628 3.261837 1.774801 3.312039 2.765635 3.113755 4.080597 4.047462 3.409280 4.978735 3.784870 3.283970 4.452566 4.874527 3.733221 5.747598 6.391055 5.035429 0.000000 3.218939 3.589958 2.285872 3.590203 3.223598 3.784322 4.949493 4.932398 3.733355 5.811293 4.008070 3.572914 5.260909 5.599238 4.483849 6.289120 6.877238 5.485170 0.965186 0.000000 2.981509 3.703660 2.151932 3.032205 1.794653 2.243217 3.477308 3.570252 2.435461 4.300300 3.279352 2.591276 4.226831 4.518521 3.642365 5.204480 5.928049 4.487201 0.982616 1.546496 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:-.6334,-1.783,-1.0111;-.8379,-2.6027,-1.4769;-1.4943,-1.3316,-.8486;.0373,-1.5527,.7474;-1.1647,1.2141,1.277;-.6617,1.7254,.5972;.2115,2.3681,-.768;.6603,1.5626,-1.1222;-1.4621,1.8527,1.9363;.9261,2.9491,-.4794;.318,-1.1493,1.5909;-.1823,-.3085,1.6128;1.3934,.0488,-1.6515;1.9961,-.0913,-.8919;.6828,-.6103,-1.5143;2.8076,-.3119,.7521;3.4125,-1.0636,.7689;1.9672,-.647,1.1433;-2.8397,-.3036,-.3166;-3.4398,-.8189,.2365;-2.345,.2711,.3084; 1.3182650 0.9638870 0.8695621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.49D-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 -535.361147079211 -535.361147079 1 5.335147281395e+02 -2.046049786221e+03 5.872017613573e+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 7.8602 157.74 0.0388 0.000 35 36 0.68440 -535.072289032 2 Singlet-A 7.9472 156.01 0.0497 0.000 34 36 0.67251 3 Singlet-A 8.0163 154.66 0.0212 0.000 32 36 0.58462 32 37 0.13376 33 36 -0.33477 4 Singlet-A 8.0233 154.53 0.0132 0.000 31 36 -0.17443 32 36 0.32334 33 36 0.55939 33 37 -0.10435 5 Singlet-A 8.1134 152.81 0.1164 0.000 31 36 0.64576 33 36 0.11938 6 Singlet-A 8.1835 151.51 0.0292 0.000 29 38 0.11202 30 36 0.66994 7 Singlet-A 8.2997 149.38 0.2393 0.000 29 36 0.66820 30 38 0.10781 8 Singlet-A 8.9194 139.00 0.0302 0.000 33 36 0.15505 33 37 0.28528 33 38 -0.14925 33 39 0.10040 34 36 0.10735 34 37 0.35740 34 38 -0.22312 34 39 0.12123 35 37 -0.29235 35 38 0.12519 9 Singlet-A 8.9862 137.97 0.0123 0.000 34 37 0.31009 35 37 0.55647 35 38 0.16086 10 Singlet-A 9.0513 136.98 0.0314 0.000 31 36 -0.11740 31 37 -0.19655 33 37 -0.19160 33 38 0.18818 34 38 0.14105 35 37 -0.21633 35 38 0.50980 11 Singlet-A 9.0925 136.36 0.0158 0.000 30 38 0.10891 31 37 0.10536 32 36 -0.17069 32 37 0.57113 32 38 0.15543 32 40 0.10019 33 37 -0.12111 12 Singlet-A 9.1172 135.99 0.0170 0.000 28 36 0.10589 31 37 0.21181 32 37 0.14024 33 37 0.12643 34 37 -0.29956 34 38 -0.31163 35 37 0.15735 35 38 0.35351 13 Singlet-A 9.1313 135.78 0.0070 0.000 31 37 -0.13928 31 38 -0.18259 33 37 0.43124 33 38 -0.13490 34 37 -0.30308 34 38 0.29589 14 Singlet-A 9.1903 134.91 0.0080 0.000 29 37 -0.15619 30 37 -0.11000 30 38 -0.12243 31 37 -0.23198 31 38 -0.22918 32 37 0.17424 32 39 -0.10150 33 37 0.10029 33 38 0.36407 34 38 -0.19142 35 38 -0.20302 15 Singlet-A 9.2247 134.41 0.0212 0.000 29 37 -0.11980 29 38 -0.12896 30 36 0.10364 30 37 -0.24419 30 38 -0.14889 31 37 0.22640 32 38 -0.32075 32 40 0.10187 34 37 0.12825 34 38 0.37288 16 Singlet-A 9.2767 133.65 0.0138 0.000 28 36 -0.12720 29 38 -0.24602 30 38 0.23189 31 37 -0.27479 31 38 0.28618 32 38 -0.27913 33 38 -0.12045 34 38 -0.11372 35 39 -0.15093 17 Singlet-A 9.3093 133.18 0.0147 0.000 28 36 0.29317 30 37 0.35944 30 38 0.24425 31 37 0.11215 31 38 -0.29149 32 38 -0.28705 18 Singlet-A 9.3392 132.76 0.0013 0.000 30 37 0.14668 30 38 0.20154 31 37 0.14844 31 38 0.27455 33 37 0.26742 33 38 0.42710 34 37 0.10319 35 39 0.13020 19 Singlet-A 9.3837 132.13 0.0239 0.000 29 37 0.17654 29 38 0.17588 30 37 0.24933 30 38 -0.26600 31 37 -0.17891 31 38 0.10926 32 37 0.16153 32 38 -0.26228 35 39 0.35305 20 Singlet-A 9.3966 131.95 0.0202 0.000 28 36 0.43348 29 38 0.26762 31 37 -0.18036 31 38 0.22542 33 37 0.13549 35 39 -0.29527 PT1948.600S Mon Apr 24 17:26:44 2023 -19.12927 -19.12810 -19.12511 -19.12312 -19.12101 -19.11566 -19.11339 -1.02765 -1.01783 -1.01528 -1.01046 -1.00524 -0.99683 -0.99254 -0.54577 -0.53968 -0.53089 -0.52985 -0.52676 -0.52206 -0.51945 -0.44006 -0.42417 -0.40754 -0.39919 -0.39417 -0.38863 -0.37069 -0.33133 -0.32864 -0.32398 -0.32235 -0.32066 -0.31690 -0.31407 0.00805 0.04528 0.04897 0.06281 0.08070 0.09557 0.10692 0.11276 0.11521 0.13784 0.14506 0.14775 0.15578 0.15755 0.16110 0.17092 0.17696 0.19026 0.19369 0.20216 0.21232 0.22049 0.22694 0.23094 0.23712 0.24943 0.25997 0.26449 0.27152 0.27504 0.27863 0.28482 0.29331 0.30152 0.32133 0.35705 0.36382 0.37770 0.41802 0.43279 0.45472 0.49867 0.50293 0.51364 0.52877 0.53205 0.55075 0.55265 0.56722 0.58675 0.59095 0.60483 0.63195 0.64289 0.64807 0.67449 0.92780 0.93155 0.94705 0.97388 0.98200 1.00149 1.01718 1.02278 1.03090 1.03214 1.03994 1.04991 1.06220 1.07115 1.08188 1.08905 1.09685 1.10342 1.10603 1.11673 1.12767 1.21411 1.23153 1.23474 1.24162 1.26383 1.27228 1.31334 1.31770 1.33836 1.36392 1.36944 1.37758 1.39239 1.39749 1.41553 1.42868 1.46092 1.47923 1.49792 1.52423 1.54833 1.58670 1.58928 1.61345 1.63169 1.63674 1.66193 1.68555 1.70041 1.71226 1.72460 1.77105 1.79777 1.83606 1.85340 2.01775 2.03360 2.03474 2.04845 2.06367 2.17837 2.23446 2.28537 2.30769 2.32670 2.35300 2.35644 2.40174 2.43619 2.51695 2.55359 2.57816 2.59035 2.60586 2.68167 2.68840 2.70360 2.72495 2.73333 2.76675 2.78477 2.80931 2.85681 3.06134 3.07587 3.08166 3.09064 3.10434 3.11206 3.12428 3.13760 3.14646 3.15364 3.16235 3.16808 3.17222 3.18687 3.30485 3.30654 3.31933 3.32128 3.32552 3.35578 3.38579 3.68618 3.69849 3.70849 3.71801 3.72103 3.72428 3.75246 3.89651 3.90528 3.91566 3.92017 3.93226 3.94075 3.94867 4.99211 4.99752 5.00940 5.01370 5.02347 5.03596 5.06036 5.35372 5.38455 5.40663 5.43795 5.44250 5.46700 5.48532 5.65011 5.65814 5.66799 5.66996 5.68614 5.70611 5.74296 49.86664 49.87027 49.89991 49.90843 49.93021 49.93618 49.96788 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 -0.761491 0.353434 0.410050 0.335416 -0.756056 0.411734 -0.734725 0.410447 0.349845 0.314551 -0.700733 0.374211 -0.755124 0.379616 0.387854 -0.753958 0.324970 0.410141 -0.724173 0.316860 0.407131 -0.00000 -2.6104 -1.7042 2.8424 4.2187 -42.4125 -34.2571 -56.4382 2.3844 -4.7494 12.7869 1.9567 10.1122 -12.0689 2.3844 -4.7494 12.7869 -10.8406 -3.0103 12.0537 2.5826 -31.2929 25.0765 -21.7289 4.4738 0.3054 -16.0805 -747.2282 -418.4076 -460.0680 -18.8499 -56.3283 48.7010 91.8042 2.7007 64.7995 -164.2801 -232.2474 -145.0761 -8.1258 -6.4321 -8.0097 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611471 RMSD=2.942e-09 PG=C01 [X(H14O7)] 0 1.3452848473 1.2933850559 -1.0591909611 0 1.976091492 1.8082812808 -1.5765930005 0 0.9975862221 1.8965347494 -0.3616539726 0 -0.3454266977 0.6139935528 -1.5837154006 0 -1.6454466747 0.5863319135 1.1893557048 0 -1.0671734954 -0.0921789896 1.615856297 0 0.1750159465 -1.1725520201 2.1894360487 0 0.7557563683 -1.2577914449 1.3949152517 0 -2.4656697627 0.6063182873 1.6970621108 0 -0.1787478325 -2.0578840329 2.3398888632 0 -1.231910954 0.2056352231 -1.5614421447 0 -1.50538047 0.3183125622 -0.6285351711 0 1.705199271 -1.3150918908 -0.0897452908 0 1.0627355933 -1.7960342931 -0.6516474517 0 1.6674454665 -0.3950011031 -0.421722597 0 -0.3941336115 -2.4210704799 -1.5988136059 0 -0.1700065676 -2.6649809588 -2.5050684496 0 -0.768355282 -1.5112846835 -1.6604246732 0 0.1069439131 2.7112815844 0.9394471227 0 -0.3571009853 3.4780216826 0.5811782663 0 -0.5904219464 2.0342999473 1.0840500971 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:1.3453,1.2934,-1.0592;1.9761,1.8083,-1.5766;.9976,1.8965,-.3617;-.3454,.614,-1.5837;-1.6454,.5863,1.1894;-1.0672,-.0922,1.6159;.175,-1.1726,2.1894;.7558,-1.2578,1.3949;-2.4657,.6063,1.6971;-.1787,-2.0579,2.3399;-1.2319,.2056,-1.5614;-1.5054,.3183,-.6285;1.7052,-1.3151,-.0897;1.0627,-1.796,-.6516;1.6674,-.395,-.4217;-.3941,-2.4211,-1.5988;-.17,-2.665,-2.5051;-.7684,-1.5113,-1.6604;.1069,2.7113,.9394;-.3571,3.478,.5812;-.5904,2.0343,1.084; 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/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 389.9817295791 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) -0.0181752229 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964749 0.000000 0.985516 1.562478 0.000000 1.896102 2.610713 2.223068 0.000000 3.807934 4.717963 3.332849 3.062799 0.000000 3.859485 4.802598 3.482637 3.355124 0.988271 0.000000 4.243106 5.129543 4.074798 4.207051 2.721749 1.743340 0.000000 3.588688 4.440707 3.618534 3.686248 3.034604 2.174981 0.987820 0.000000 4.753143 5.647192 4.230498 3.906276 0.964848 1.565339 3.221806 3.734138 0.000000 5.010731 5.910110 4.931483 4.749882 3.235245 2.275416 0.965193 1.551264 3.569483 0.000000 2.842076 3.586082 3.044551 0.976272 2.807638 3.195474 4.236500 3.851297 3.507215 4.631744 0.000000 3.043439 3.903776 2.971002 1.531434 1.842873 2.323321 3.603800 3.419239 2.532490 4.027134 0.978671 0.000000 2.805978 3.469807 3.299878 3.187222 4.059352 3.477160 2.748899 1.763219 4.927540 3.162929 3.620099 3.642269 0.000000 3.128968 3.831558 3.704512 2.942772 4.049594 3.547000 3.041140 2.138308 4.872102 3.249482 3.178020 3.326592 0.979693 0.000000 1.833249 2.506679 2.388191 2.533762 3.812328 3.423678 3.106458 2.208112 4.751266 3.714850 3.172695 3.258591 0.978878 1.543189 0.000000 4.136901 4.848286 4.702038 3.035492 4.287673 4.026266 4.029090 3.411433 4.931444 3.961272 2.757327 3.111355 2.812059 1.846689 3.120995 0.000000 4.478318 5.047562 5.173483 3.410475 5.137775 4.940267 4.938092 4.248187 5.799084 4.882853 3.202891 3.768904 3.342512 2.389538 3.587390 0.964895 0.000000 3.563022 4.307962 4.051986 2.168308 3.645618 3.582900 3.978205 3.423781 4.317156 4.080308 1.781150 2.226079 2.936664 2.109883 2.951880 0.985671 1.549987 0.000000 2.745628 3.261837 1.774801 3.312039 2.765635 3.113755 4.080597 4.047462 3.409280 4.978735 3.784870 3.283970 4.452566 4.874527 3.733221 5.747598 6.391055 5.035429 0.000000 3.218939 3.589958 2.285872 3.590203 3.223598 3.784322 4.949493 4.932398 3.733355 5.811293 4.008070 3.572914 5.260909 5.599238 4.483849 6.289120 6.877238 5.485170 0.965186 0.000000 2.981509 3.703660 2.151932 3.032205 1.794653 2.243217 3.477308 3.570252 2.435461 4.300300 3.279352 2.591276 4.226831 4.518521 3.642365 5.204480 5.928049 4.487201 0.982616 1.546496 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:-.6334,-1.783,-1.0111;-.8379,-2.6027,-1.4769;-1.4943,-1.3316,-.8486;.0373,-1.5527,.7474;-1.1647,1.2141,1.277;-.6617,1.7254,.5972;.2115,2.3681,-.768;.6603,1.5626,-1.1222;-1.4621,1.8527,1.9363;.9261,2.9491,-.4794;.318,-1.1493,1.5909;-.1823,-.3085,1.6128;1.3934,.0488,-1.6515;1.9961,-.0913,-.8919;.6828,-.6103,-1.5143;2.8076,-.3119,.7521;3.4125,-1.0636,.7689;1.9672,-.647,1.1433;-2.8397,-.3036,-.3166;-3.4398,-.8189,.2365;-2.345,.2711,.3084; 1.3182650 0.9638870 0.8695621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.56D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366687958818 -535.380012919017 -0.013324960199 -535.380073329835 -0.000060410817 -535.380084552504 -0.000011222669 -535.380090856574 -0.000006304070 -535.380090902530 -0.000000045957 -535.380090914685 -0.000000012154 -535.380090914890 -0.000000000205 -535.380090915 8 5.334671529374e+02 -2.046173427811e+03 5.873540343135e+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. PT564.500S Mon Apr 24 17:27:55 2023 -19.12899 -19.12781 -19.12496 -19.12288 -19.12073 -19.11561 -19.11327 -1.02672 -1.01692 -1.01417 -1.00940 -1.00417 -0.99579 -0.99143 -0.54473 -0.53864 -0.52963 -0.52871 -0.52568 -0.52105 -0.51838 -0.44017 -0.42420 -0.40773 -0.39939 -0.39444 -0.38876 -0.37096 -0.33164 -0.32894 -0.32422 -0.32257 -0.32084 -0.31721 -0.31429 0.00689 0.04371 0.04685 0.06118 0.07912 0.09390 0.10548 0.11187 0.11433 0.13697 0.14385 0.14637 0.15441 0.15560 0.15971 0.16917 0.17493 0.18726 0.19108 0.19880 0.20882 0.21875 0.22243 0.22772 0.23407 0.24484 0.25526 0.26049 0.26888 0.27287 0.27577 0.28292 0.29150 0.29569 0.31191 0.34289 0.35127 0.36343 0.39914 0.41507 0.43697 0.47246 0.47976 0.48957 0.49837 0.50123 0.51425 0.51907 0.53437 0.54286 0.54507 0.55870 0.57218 0.57888 0.59502 0.60709 0.62171 0.63143 0.64167 0.65843 0.67746 0.67904 0.70099 0.71323 0.72439 0.74436 0.74662 0.76462 0.77164 0.79214 0.80053 0.82586 0.83156 0.84259 0.84868 0.86458 0.87388 0.87484 0.88273 0.90286 0.90835 0.92025 0.92432 0.94041 0.94337 0.95722 0.96442 0.97278 0.98353 0.99508 0.99929 1.00531 1.03245 1.03625 1.04650 1.05248 1.05510 1.06042 1.06445 1.07558 1.09897 1.10494 1.11660 1.12801 1.13638 1.14058 1.16323 1.17812 1.19918 1.20883 1.22188 1.23890 1.24191 1.24979 1.25851 1.27139 1.30177 1.30427 1.33336 1.34559 1.35096 1.36789 1.37856 1.38827 1.40024 1.41334 1.41820 1.44996 1.48048 1.48539 1.52335 1.52508 1.53767 1.55748 1.56739 1.57852 1.58704 1.60111 1.61408 1.62826 1.64417 1.68170 1.72731 1.75545 1.78699 1.82161 1.84210 1.88303 1.91755 1.96111 2.05163 2.05980 2.07384 2.13707 2.16814 2.20295 2.21803 2.24255 2.29108 2.30244 2.35132 2.68538 2.69241 2.70106 2.72822 2.74547 2.74984 2.77999 2.80382 2.82021 2.84543 2.85720 2.89089 2.96399 3.00611 3.08681 3.11891 3.13577 3.14684 3.16990 3.18830 3.21580 3.23306 3.24577 3.25164 3.27556 3.28729 3.29523 3.30682 3.32887 3.35117 3.35782 3.39856 3.40000 3.42120 3.42895 3.44789 3.45585 3.47089 3.47446 3.48420 3.48877 3.49883 3.52250 3.53174 3.54605 3.56569 3.57360 3.60828 3.63031 3.80874 3.82560 3.84417 3.86797 3.89593 3.93255 3.98085 4.01584 4.02029 4.03300 4.03861 4.05953 4.11205 4.14064 4.14092 4.15106 4.15950 4.17325 4.20537 4.22187 4.27548 4.31825 4.33598 4.33931 4.34485 4.36763 4.41079 4.41753 4.63545 4.64335 4.64601 4.64844 4.65435 4.73252 4.76724 4.84350 4.85658 4.86266 4.86417 4.88278 4.89258 4.90456 5.02029 5.02169 5.02589 5.03053 5.04522 5.14374 5.15198 5.16464 5.17784 5.18097 5.19565 5.21516 5.25221 5.25385 5.28136 5.28856 5.29625 5.30198 5.30974 5.31627 5.34569 5.35513 5.37109 5.37916 5.38888 5.39591 5.41279 5.41732 5.42939 5.43848 5.45126 5.46134 5.48004 5.51512 5.53313 5.55389 5.58130 5.58611 5.59285 5.59976 5.60740 5.61121 5.62242 5.66254 5.68427 5.71093 5.71818 5.73954 5.76525 5.78509 5.79126 5.83778 5.84314 5.88387 5.90339 5.93977 6.92612 6.93724 6.94956 6.97353 6.98762 6.99733 7.00730 7.02368 7.02704 7.04181 7.07634 7.08551 7.10828 7.15993 14.35171 14.36509 14.37390 14.37552 14.37939 14.38537 14.38864 14.39602 14.39898 14.40430 14.41003 14.41619 14.43895 14.44876 14.45469 14.46964 14.47121 14.48322 14.48563 14.50039 14.51390 14.66606 14.67005 14.67064 14.67969 14.68670 14.69029 14.70403 15.05854 15.06159 15.06810 15.07028 15.07118 15.08413 15.09341 50.00561 50.00838 50.01860 50.02750 50.03896 50.07265 50.07798 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 -0.730890 0.305495 0.451883 0.357603 -0.748514 0.468137 -0.797138 0.492073 0.306163 0.292215 -0.768104 0.399274 -0.826062 0.416034 0.411982 -0.790613 0.292302 0.480013 -0.772537 0.291271 0.469413 -0.00000 -2.5721 -1.5761 2.6889 4.0411 -42.0735 -34.1616 -55.5740 2.3629 -4.5128 12.4096 1.8628 9.7748 -11.6376 2.3629 -4.5128 12.4096 -10.0359 -2.7328 11.6039 2.3707 -30.0500 23.8600 -21.3518 4.3686 0.2060 -15.6812 -741.7248 -416.3603 -453.4508 -16.4457 -53.2766 47.0249 89.5309 1.4662 62.7093 -165.0496 -230.1340 -143.7846 -7.7133 -5.6713 -8.1483 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3800909 RMSD=8.396e-09 Dipole=-0.9641228,1.193059,-0.4180699 Quadrupole=-2.7341264,3.6579703,-0.923844,1.7114206,-11.927033,-2.8679449 PG=C01 [X(H14O7)] 0 1.3452848473 1.2933850559 -1.0591909611 0 1.976091492 1.8082812808 -1.5765930005 0 0.9975862221 1.8965347494 -0.3616539726 0 -0.3454266977 0.6139935528 -1.5837154006 0 -1.6454466747 0.5863319135 1.1893557048 0 -1.0671734954 -0.0921789896 1.615856297 0 0.1750159465 -1.1725520201 2.1894360487 0 0.7557563683 -1.2577914449 1.3949152517 0 -2.4656697627 0.6063182873 1.6970621108 0 -0.1787478325 -2.0578840329 2.3398888632 0 -1.231910954 0.2056352231 -1.5614421447 0 -1.50538047 0.3183125622 -0.6285351711 0 1.705199271 -1.3150918908 -0.0897452908 0 1.0627355933 -1.7960342931 -0.6516474517 0 1.6674454665 -0.3950011031 -0.421722597 0 -0.3941336115 -2.4210704799 -1.5988136059 0 -0.1700065676 -2.6649809588 -2.5050684496 0 -0.768355282 -1.5112846835 -1.6604246732 0 0.1069439131 2.7112815844 0.9394471227 0 -0.3571009853 3.4780216826 0.5811782663 0 -0.5904219464 2.0342999473 1.0840500971