Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF144 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:-.5995,.8194,-1.498;-.6598,1.6006,-.8924;-1.125,1.0495,-2.2712;3.1899,-1.2431,.4014;.4416,-2.3872,1.2267;.2712,-3.2963,.9635;-1.7198,-.9565,.3802;-1.3788,-.4221,-.3601;1.222,-2.1183,.688;-.9446,-1.4783,.6842;2.6058,-1.6794,-.2256;2.3796,-.9818,-.8835;1.9956,.2283,-2.0452;1.98,-.2303,-2.8908;1.058,.4648,-1.8735;-1.915,1.1227,2.0954;-2.8509,1.3401,2.1353;-1.871,.3203,1.5208;-.7902,2.8033,.2964;.1144,2.9364,.5965;-1.2082,2.2577,1.0043; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071487/Gau-17228.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071487/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF144 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9903 0.9628 1.8557 1.736 1.6961 0.9616 0.9617 0.9857 1.7441 0.9746 0.9827 1.7187 1.7153 0.9852 1.7208 0.9621 0.9821 0.9616 0.9879 1.7258 0.9622 0.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 6 6 9 8 8 10 4 4 9 12 12 14 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 15 8 15 15 9 10 10 10 18 18 9 12 12 14 15 15 18 21 21 20 21 21 105.6237 97.3072 110.5856 115.0302 113.3432 113.3864 104.397 105.4656 108.488 104.4876 97.3307 104.9835 105.0014 104.6898 110.5858 105.1775 105.3251 104.6524 104.5482 106.0267 98.5226 104.1494 98.2366 104.5401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 16 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 21 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 19 4 4 1 13 7 5 2 4 4 4 1 13 7 5 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.5777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8979 181.5187 179.602 180.4804 176.841 173.3599 175.1333 186.3417 168.9989 179.8862 180.5449 180.4017 180.204 179.8105 173.9277 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 10 10 8 8 10 10 4 4 9 9 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 4 12 17 21 17 21 14 15 14 15 2 20 2 20 -105.7 -0.1761 144.4017 -110.0744 8.6135 114.1375 94.6788 -155.1969 -146.2301 -36.1058 -12.8649 97.2594 -135.2363 118.157 106.9778 0.3711 -9.6489 -116.2556 -109.1309 149.1781 2.296 -99.395 -134.1318 113.337 113.545 1.0138 103.56 -4.4255 -149.8981 102.1163 141.7216 -108.0301 -105.4816 4.7667 -105.0182 149.2967 2.0983 -103.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 370.6661747847 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00111 0.00183 0.00292 0.00397 0.00425 0.00536 0.01015 0.01110 0.01173 0.01234 0.01315 0.01504 0.01764 0.01782 0.02024 0.02785 0.03684 0.03835 0.04124 0.04202 0.04559 0.05060 0.05152 0.05398 0.05861 0.06008 0.06463 0.06795 0.07045 0.07147 0.07175 0.07357 0.07576 0.07830 0.08148 0.08737 0.09088 0.09766 0.10367 0.10771 0.12316 0.13696 0.46962 0.47813 0.48782 0.49122 0.49739 0.50571 0.50854 0.51445 0.54887 0.55042 0.55081 0.55140 0.55294 0.56755 -4.50415339e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.86671 1.82423 3.48927 3.34254 3.31122 1.82353 1.82358 1.86260 3.38295 1.84843 1.85654 3.31595 3.32091 1.86276 3.31962 1.82376 1.85914 1.82356 1.86708 3.35732 1.82388 1.86209 1.85106 1.71481 1.95398 2.05656 2.00087 1.86668 1.83583 1.93052 1.86834 1.84106 1.73162 1.88368 1.93547 1.83820 1.92238 1.91871 1.92048 1.83687 1.83875 1.95057 1.71977 1.92571 1.74264 1.83821 3.06595 3.13143 3.11760 3.16952 3.13553 3.08214 3.00300 3.07350 3.28399 2.95991 3.12557 3.18177 3.17229 3.19193 3.17558 2.99980 -1.93289 -0.01985 2.40454 -1.96560 0.07269 1.98573 1.58400 -2.63090 -2.58028 -0.51199 -0.26002 1.80826 -2.23083 2.14603 1.94096 0.03464 0.02736 -1.87897 -1.83437 2.61356 0.16676 -1.66850 -2.34470 1.91690 1.88392 -0.13766 1.98376 -0.01183 -2.40353 1.88406 2.38292 -1.89113 -1.80418 0.20495 -1.92420 2.38612 -0.02093 -1.99380 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 -0.00001 -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 0.00001 -0.00000 -0.00041 -0.00019 0.00005 -0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00006 0.00000 -0.00000 -0.00001 -0.00001 0.00013 0.00000 -0.00001 -0.00004 0.00014 0.00041 -0.00001 -0.00002 -0.00040 -0.00005 -0.00006 0.00023 0.00005 -0.00006 0.00020 -0.00007 -0.00006 -0.00026 0.00014 0.00036 -0.00009 -0.00006 -0.00013 0.00016 -0.00001 0.00006 -0.00013 -0.00014 0.00032 -0.00035 -0.00005 0.00007 -0.00012 -0.00006 -0.00029 0.00002 0.00010 -0.00003 -0.00006 -0.00001 -0.00026 -0.00008 -0.00011 -0.00026 -0.00001 -0.00028 -0.00004 0.00018 0.00042 -0.00039 -0.00019 -0.00005 0.00014 -0.00053 -0.00034 -0.00040 -0.00026 -0.00045 -0.00030 -0.00012 0.00003 0.00005 0.00002 0.00007 0.00004 -0.00094 -0.00062 -0.00090 -0.00058 0.00005 0.00017 0.00012 0.00024 0.00107 0.00125 0.00082 0.00100 0.00023 0.00033 0.00019 0.00028 0.00001 0.00000 0.00021 0.00007 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00000 0.00006 0.00001 0.00010 0.00001 0.00000 0.00001 0.00001 -0.00016 0.00001 0.00003 0.00001 0.00008 0.00012 -0.00006 -0.00001 -0.00011 -0.00002 -0.00004 -0.00001 -0.00002 0.00008 0.00002 -0.00005 -0.00002 -0.00017 0.00001 0.00007 0.00000 -0.00001 -0.00009 0.00007 -0.00003 0.00001 -0.00002 -0.00011 -0.00008 0.00042 -0.00012 -0.00030 0.00028 -0.00006 -0.00018 0.00005 -0.00016 -0.00031 -0.00006 0.00012 0.00011 -0.00004 0.00018 -0.00014 -0.00013 -0.00018 -0.00017 -0.00002 -0.00002 0.00009 0.00024 0.00011 0.00026 -0.00003 0.00011 -0.00014 -0.00009 -0.00012 -0.00007 -0.00003 0.00002 0.00003 -0.00005 -0.00005 -0.00013 0.00000 0.00015 -0.00009 0.00006 -0.00001 0.00008 0.00001 0.00010 0.00011 0.00010 -0.00008 -0.00010 -0.00003 0.00003 -0.00000 0.00005 0.00002 -0.00000 -0.00021 -0.00013 0.00005 -0.00000 0.00001 0.00003 -0.00008 -0.00002 -0.00001 0.00002 0.00007 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00022 0.00053 -0.00007 -0.00003 -0.00051 -0.00007 -0.00011 0.00022 0.00003 0.00002 0.00021 -0.00012 -0.00008 -0.00044 0.00015 0.00043 -0.00009 -0.00007 -0.00023 0.00023 -0.00004 0.00006 -0.00015 -0.00025 0.00023 0.00007 -0.00017 -0.00023 0.00016 -0.00012 -0.00047 0.00007 -0.00006 -0.00034 -0.00012 0.00011 -0.00015 -0.00012 0.00007 -0.00039 -0.00014 -0.00046 -0.00021 0.00015 0.00040 -0.00030 0.00004 0.00006 0.00040 -0.00056 -0.00022 -0.00054 -0.00035 -0.00056 -0.00037 -0.00014 0.00005 0.00008 -0.00003 0.00002 -0.00009 -0.00094 -0.00047 -0.00099 -0.00052 0.00004 0.00025 0.00013 0.00034 0.00117 0.00134 0.00074 0.00090 0.00021 0.00036 0.00018 0.00034 1.86673 1.82423 3.48906 3.34241 3.31127 1.82353 1.82359 1.86263 3.38287 1.84841 1.85653 3.31597 3.32098 1.86277 3.31966 1.82377 1.85914 1.82356 1.86708 3.35728 1.82390 1.86211 1.85104 1.71503 1.95451 2.05649 2.00084 1.86617 1.83575 1.93041 1.86856 1.84109 1.73165 1.88389 1.93535 1.83812 1.92195 1.91885 1.92091 1.83678 1.83868 1.95034 1.72000 1.92567 1.74270 1.83805 3.06570 3.13166 3.11767 3.16935 3.13530 3.08229 3.00288 3.07304 3.28406 2.95985 3.12523 3.18165 3.17240 3.19178 3.17546 2.99988 -1.93329 -0.02000 2.40409 -1.96581 0.07285 1.98614 1.58370 -2.63086 -2.58021 -0.51159 -0.26059 1.80804 -2.23137 2.14568 1.94040 0.03427 0.02721 -1.87892 -1.83429 2.61353 0.16678 -1.66859 -2.34564 1.91643 1.88293 -0.13818 1.98380 -0.01158 -2.40340 1.88440 2.38410 -1.88978 -1.80345 0.20586 -1.92399 2.38648 -0.02074 -1.99346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001493 0.000462 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.232094e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9878 0.9653 1.8464 1.7688 1.7522 0.965 0.965 0.9856 1.7902 0.9781 0.9824 1.7547 1.7573 0.9857 1.7567 0.9651 0.9838 0.965 0.988 1.7766 0.9652 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 6 6 9 8 8 10 4 4 9 12 12 14 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 15 8 15 15 9 10 10 10 18 18 9 12 12 14 15 15 18 21 21 20 21 21 106.0581 98.2515 111.9547 117.8322 114.6414 106.953 105.1852 110.6106 107.0482 105.4847 99.2147 107.9268 110.8942 105.3209 110.1445 109.9339 110.0355 105.245 105.3528 111.7592 98.5356 110.3353 99.8458 105.3215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 4 4 1 13 7 5 2 4 4 4 1 13 7 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.6658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4175 178.6255 181.6004 179.6527 176.5934 172.0593 176.0988 188.1585 169.5901 179.0821 182.3021 181.7587 182.8842 181.9471 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 10 10 8 8 10 10 4 4 9 9 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 4 12 17 21 17 21 14 15 14 15 2 20 2 -110.7467 -1.1374 137.7702 -112.6206 4.1649 113.7742 90.7566 -150.7393 -147.839 -29.3349 -14.8983 103.6058 -127.817 122.9586 111.2089 1.9846 1.5674 -107.657 -105.1017 149.7458 9.5544 -95.598 -134.3417 109.83 107.9408 -7.8876 113.6612 -0.6779 -137.712 107.9488 136.5315 -108.3535 -103.372 11.743 -110.2483 136.7145 -1.199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0160000075 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:-.5995,.8194,-1.498;-.6598,1.6006,-.8924;-1.125,1.0495,-2.2712;3.1899,-1.2431,.4014;.4416,-2.3872,1.2267;.2712,-3.2963,.9635;-1.7198,-.9565,.3802;-1.3788,-.4221,-.3601;1.222,-2.1182,.688;-.9446,-1.4783,.6842;2.6058,-1.6794,-.2256;2.3796,-.9818,-.8835;1.9956,.2283,-2.0452;1.98,-.2303,-2.8908;1.058,.4648,-1.8735;-1.915,1.1227,2.0954;-2.8509,1.3402,2.1353;-1.871,.3203,1.5208;-.7901,2.8033,.2964;.1144,2.9364,.5965;-1.2082,2.2577,1.0043; 0.000000 0.990301 0.000000 0.962835 1.556065 0.000000 4.713897 4.957919 5.569328 0.000000 4.334754 4.648263 5.147892 3.089258 0.000000 4.874043 5.318956 5.594568 3.612609 0.961713 0.000000 2.817172 3.046585 3.377534 4.918129 2.726759 3.127186 0.000000 1.855692 2.211732 2.425398 4.703942 3.113408 3.568679 0.974587 0.000000 4.089767 4.457460 4.929536 2.172744 0.985679 1.538780 3.177847 3.277131 0.000000 3.187589 3.470825 3.893214 4.150896 1.744133 2.204871 0.982669 1.547460 2.259174 0.000000 4.258709 4.676253 5.054738 0.961609 2.700751 3.078792 4.427241 4.180418 1.715294 3.670676 0.000000 3.535051 3.988344 4.281838 1.541375 3.191249 3.635106 4.289824 3.835716 2.258601 3.708750 0.985217 0.000000 2.717236 3.203702 3.234798 3.094682 4.467821 4.944616 4.592469 3.827475 3.684483 4.359772 2.706019 1.720839 0.000000 3.113771 3.783479 3.415115 3.650786 4.896265 5.213148 4.991572 4.209903 4.116714 4.784602 3.097570 2.180316 0.962079 0.000000 1.736048 2.281125 2.294681 3.554854 4.257350 4.776363 3.849044 3.002487 3.641475 3.785240 3.115885 2.195284 0.982145 1.538908 0.000000 3.838629 3.275782 4.438115 5.875949 4.315938 5.058495 2.702376 2.950141 4.724949 3.114183 5.803135 5.634372 5.765208 6.470255 5.002352 0.000000 4.305907 3.746388 4.741365 6.794911 5.055583 5.711167 3.103887 3.391097 5.535656 3.699059 6.668349 6.470109 6.496270 7.146035 5.667081 0.961638 0.000000 3.313462 2.988260 3.932912 5.413849 3.572773 4.240192 1.718681 2.081137 4.025709 2.189246 5.204811 5.054035 5.260758 5.881822 4.485632 0.987910 1.542073 0.000000 2.681820 1.696088 3.127426 5.676728 5.415160 6.227134 3.873908 3.343792 5.331406 4.301922 5.647975 5.076060 4.458078 5.199516 3.686840 2.706685 3.125527 2.972009 0.000000 3.062392 2.144889 3.649717 5.192822 5.370775 6.245542 4.308782 3.797964 5.175430 4.540830 5.309327 4.761726 4.225128 5.066561 3.619431 3.107211 3.702530 3.411785 0.962249 0.000000 2.949658 2.080800 3.492201 5.653516 4.934179 5.747818 3.313896 3.011961 5.015443 3.758922 5.617806 5.189413 4.866436 5.614837 4.078175 1.725796 2.195335 2.111795 0.986673 1.541482 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:-.4527,-1.4191,1.0462;-1.1547,-1.5377,.3578;-.7304,-1.9568,1.7951;2.9635,.2724,-1.7267;1.3497,2.3505,-.1078;1.8478,2.8488,.5467;-.8256,1.3685,1.211;-.6545,.4112,1.2763;1.9384,1.595,-.3408;-.0404,1.727,.7413;2.9915,.3097,-.7662;2.6204,-.5541,-.4718;1.9894,-2.0686,.0476;2.5204,-2.314,.8114;1.1017,-1.8672,.4164;-2.7523,1.1314,-.669;-3.5853,1.2571,-.2052;-2.0597,1.2898,.0174;-2.3449,-1.5383,-.8505;-1.8519,-1.6703,-1.6662;-2.5558,-.5744,-.8417; 1.2710579 0.8395041 0.6061272 -19.12791 -19.12370 -19.12313 -19.12172 -19.12098 -19.11987 -19.11001 -1.02929 -1.02152 -1.01678 -1.00945 -1.00681 -0.99873 -0.99045 -0.53997 -0.53437 -0.53234 -0.53004 -0.52831 -0.52745 -0.52187 -0.43654 -0.43023 -0.41328 -0.40300 -0.39247 -0.38625 -0.37152 -0.33006 -0.32487 -0.32291 -0.32186 -0.32138 -0.32030 -0.31306 0.00753 0.04005 0.04870 0.06699 0.07665 0.09129 0.10426 0.11175 0.11577 0.13100 0.13556 0.14144 0.14893 0.15499 0.16041 0.17833 0.17915 0.18554 0.19186 0.19591 0.20362 0.20922 0.22011 0.22905 0.23344 0.24759 0.25601 0.26418 0.26915 0.27771 0.28146 0.28250 0.30180 0.31069 0.31448 0.33391 0.36336 0.36924 0.38173 0.39228 0.42308 0.47319 0.48564 0.49495 0.50343 0.53271 0.53658 0.54711 0.56329 0.58205 0.60028 0.62394 0.62870 0.64447 0.66338 0.68198 0.89809 0.93461 0.94687 0.96565 0.97163 0.97768 0.98759 0.99842 1.00189 1.01455 1.02268 1.04063 1.04972 1.07867 1.08743 1.09922 1.10351 1.11516 1.12428 1.13637 1.13960 1.19802 1.22556 1.24601 1.26902 1.28140 1.28862 1.29952 1.30861 1.31415 1.32444 1.34716 1.35866 1.37128 1.40241 1.42203 1.42934 1.43515 1.45419 1.47515 1.47842 1.50297 1.56260 1.57204 1.60580 1.61380 1.61838 1.64803 1.68659 1.69664 1.72858 1.75869 1.76774 1.78008 1.81889 1.83357 2.01370 2.02160 2.02797 2.03241 2.04333 2.05558 2.26291 2.28584 2.30887 2.33686 2.35422 2.37116 2.42790 2.46642 2.57864 2.59236 2.62248 2.62977 2.64382 2.65165 2.71163 2.72714 2.74510 2.77384 2.78613 2.79713 2.81163 2.83086 3.07469 3.08134 3.08540 3.09034 3.09697 3.10488 3.10753 3.11774 3.13105 3.14408 3.14813 3.15781 3.18353 3.21217 3.28649 3.29972 3.31129 3.32012 3.33046 3.35018 3.37827 3.64729 3.65395 3.70017 3.71927 3.74195 3.74674 3.75631 3.89393 3.90310 3.90784 3.92295 3.93170 3.94595 3.96209 4.98994 4.99946 5.00183 5.00865 5.01271 5.03980 5.07996 5.38690 5.40238 5.40786 5.40921 5.42480 5.43019 5.47998 5.65882 5.65977 5.66577 5.66980 5.67831 5.69043 5.75147 49.86898 49.88321 49.89811 49.90694 49.92816 49.93234 49.96505 1-A. 1.0108 -3.4398 1.8949 4.0552 -47.2642 -51.2748 -41.0894 0.3165 -0.5089 -3.4220 -0.7214 -4.7320 5.4534 0.3165 -0.5089 -3.4220 -26.2491 -4.7479 -10.3012 19.0090 15.0991 19.1807 17.6785 -26.2809 29.3638 -2.8051 -1206.8107 -770.6448 -198.9401 -113.3492 -32.1951 29.7703 -7.7917 -18.6070 -22.4880 -324.0704 -210.4430 -146.0873 -12.7511 35.3752 28.6485 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:-.6588,.8719,-1.5769;-.7175,1.6627,-.9879;-1.1828,1.0826,-2.3598;3.2418,-1.208,.5149;.3991,-2.5532,1.1769;.2659,-3.4634,.8856;-1.6776,-.9193,.3397;-1.3311,-.384,-.4021;1.2176,-2.2523,.7175;-.9373,-1.5072,.6071;2.659,-1.6685,-.101;2.4152,-.9971,-.7803;1.9603,.1592,-2.0221;2.0084,-.2561,-2.8919;1.018,.4195,-1.9115;-1.8352,1.1306,2.1454;-2.7646,1.2885,2.3513;-1.8295,.3424,1.5498;-.8641,2.8859,.2582;.0096,3.1843,.5397;-1.2012,2.3314,.9997; 0.000000 0.987819 0.000000 0.965339 1.560516 0.000000 4.890467 5.116221 5.752198 0.000000 4.520346 4.868967 5.313139 3.213835 0.000000 5.070903 5.545689 5.770431 3.752432 0.964998 0.000000 2.814130 3.057924 3.397011 4.931000 2.771868 3.247765 0.000000 1.846444 2.215556 2.450637 4.736249 3.192554 3.700250 0.978147 0.000000 4.306456 4.688297 5.133515 2.286707 0.985647 1.549518 3.209639 3.352636 0.000000 3.241458 3.555333 3.945830 4.190811 1.790182 2.313482 0.982441 1.560476 2.282730 0.000000 4.431633 4.825345 5.237301 0.964973 2.742733 3.149934 4.422800 4.202567 1.757348 3.668820 0.000000 3.684694 4.114756 4.445763 1.550967 3.211926 3.671183 4.243938 3.814943 2.291960 3.663846 0.985730 0.000000 2.750695 3.240554 3.293299 3.154027 4.475268 4.944651 4.469433 3.708583 3.724561 4.252716 2.742091 1.756668 0.000000 3.180601 3.839051 3.501303 3.746172 4.941814 5.252901 4.946707 4.167571 4.199755 4.741861 3.194843 2.274487 0.965091 0.000000 1.768794 2.326139 2.341867 3.671659 4.331008 4.844213 3.758520 2.905618 3.753597 3.725357 3.213998 2.288662 0.983816 1.548746 0.000000 3.912299 3.368942 4.552459 5.822720 4.415950 5.206468 2.736329 3.006264 4.775200 3.182884 5.751436 5.581453 5.719981 6.486256 5.010499 0.000000 4.476443 3.934574 4.973860 6.758918 5.113455 5.823562 3.178466 3.526068 5.573596 3.767977 6.646311 6.470050 6.536656 7.256716 5.765015 0.964988 0.000000 3.380341 3.069121 4.031257 5.403038 3.672845 4.394986 1.754724 2.141385 4.087724 2.259533 5.187940 5.023982 5.211027 5.900559 4.482706 0.988018 1.553140 0.000000 2.732353 1.752220 3.194896 5.803784 5.658861 6.479526 3.891986 3.368376 5.562793 4.407479 5.769124 5.187397 4.540037 5.295935 3.785898 2.754175 3.247270 3.011584 0.000000 3.205270 2.275349 3.774357 5.453450 5.785857 6.661663 4.441365 3.926433 5.571981 4.786528 5.565881 5.001300 4.418084 5.254330 3.830062 3.193607 3.817365 3.532568 0.965158 0.000000 3.010534 2.152143 3.584193 5.701152 5.143111 5.978786 3.351051 3.058631 5.190418 3.867635 5.666726 5.227393 4.883203 5.669435 4.129876 1.776616 2.314877 2.157223 0.985374 1.550834 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:-.6387,-1.4603,1.0868;-1.3525,-1.5176,.4064;-.947,-1.9775,1.8414;2.9525,.0573,-1.8656;1.659,2.2915,.0486;2.2394,2.6971,.7042;-.6709,1.3506,1.2187;-.5882,.377,1.2638;2.1574,1.5115,-.2901;.1712,1.6673,.8242;3.002,.0974,-.9027;2.5616,-.7252,-.5848;1.7971,-2.1816,.0318;2.3281,-2.5549,.746;.9309,-1.9597,.4422;-2.5968,1.4018,-.7245;-3.4108,1.7511,-.3418;-1.9204,1.47,-.0075;-2.5821,-1.3503,-.8308;-2.2333,-1.6209,-1.689;-2.6455,-.3679,-.8735; 1.2266142 0.8149042 0.5930411 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.63D-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 3.97676394e-01 -1.35332369e+00 7.45497036e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000016435 -0.001468963 0.000735118 -0.000231365 0.000346068 0.000060847 -0.001222681 0.000287998 -0.002454940 0.002975512 0.001108253 0.002403721 -0.000908920 0.000877604 0.002039769 -0.000942131 -0.003658431 -0.000072478 -0.002436399 -0.000656184 0.000941522 0.001068609 0.001864564 -0.002693594 0.001315923 0.000690187 -0.000756761 0.001225469 -0.001275167 0.000423579 -0.000382662 -0.002537685 -0.000173497 -0.000251086 0.001476786 -0.001498996 0.002509138 0.000592184 0.001256615 0.000664766 -0.001121748 -0.003349379 -0.002984669 0.000857955 0.000296333 0.001861327 0.000608497 0.001651851 -0.003720839 0.001185846 0.001242631 -0.000027456 -0.001664218 -0.000893113 -0.001101038 0.001267832 -0.001171745 0.003232513 0.001739936 0.000883970 -0.000627576 -0.000521314 0.001128548 0.003720839 0.001598058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.358189646875 -535.358190348802 -0.000000701927 -535.358190351774 -0.000000002972 -535.358190356280 -0.000000004506 -535.358190356524 -0.000000000245 -535.358190356517 0.000000000007 -535.358190357 6 5.335127819561e+02 -1.997954552292e+03 5.633105064476e+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) PT4560.100S Mon Apr 24 19:15:33 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 -0.771425 0.451127 0.327945 0.315941 -0.770627 0.317698 -0.815215 0.390826 0.447107 0.426037 -0.763046 0.446185 -0.750400 0.314832 0.435288 -0.763621 0.317611 0.437519 -0.737679 0.311909 0.431987 0.00000 -19.13029 -19.12448 -19.12389 -19.12255 -19.12148 -19.12104 -19.11108 -1.02676 -1.01853 -1.01468 -1.00862 -1.00558 -0.99889 -0.99055 -0.54201 -0.53437 -0.53126 -0.53053 -0.52938 -0.52663 -0.52265 -0.43455 -0.42809 -0.41080 -0.40101 -0.39081 -0.38297 -0.36918 -0.33102 -0.32509 -0.32318 -0.32239 -0.32220 -0.32090 -0.31413 0.00698 0.03866 0.04761 0.06577 0.07512 0.08980 0.10253 0.11000 0.11554 0.13145 0.13510 0.13854 0.14781 0.15273 0.15998 0.17460 0.17848 0.18557 0.18950 0.19421 0.20104 0.20997 0.21881 0.22405 0.23359 0.24282 0.25205 0.26083 0.26865 0.27036 0.27748 0.28096 0.29245 0.30303 0.30652 0.32587 0.34967 0.35297 0.36733 0.38046 0.40459 0.47316 0.48914 0.49412 0.50445 0.52891 0.53131 0.54787 0.56660 0.58365 0.60199 0.61340 0.62532 0.63843 0.65051 0.67158 0.90174 0.94188 0.95043 0.97106 0.97726 0.97871 0.98767 1.00002 1.00311 1.01440 1.02250 1.03636 1.04947 1.07063 1.08108 1.08818 1.09651 1.10872 1.11822 1.12005 1.14493 1.20085 1.23630 1.25797 1.26982 1.27486 1.28824 1.29414 1.29635 1.31252 1.31962 1.33517 1.34205 1.36528 1.38127 1.39736 1.41344 1.41737 1.43312 1.45045 1.46659 1.49052 1.54647 1.55759 1.60081 1.61097 1.61728 1.64385 1.66897 1.69075 1.72930 1.75666 1.76195 1.77723 1.81400 1.82397 2.01481 2.02365 2.02749 2.03119 2.03791 2.04701 2.26090 2.26601 2.28643 2.30579 2.32886 2.33559 2.38540 2.42191 2.55483 2.56220 2.58159 2.58959 2.59414 2.59902 2.69518 2.70723 2.72321 2.73825 2.74833 2.76659 2.79140 2.80166 3.07551 3.07955 3.08361 3.09052 3.09725 3.10311 3.10818 3.11655 3.12963 3.14579 3.14839 3.15671 3.17399 3.20703 3.28375 3.29799 3.30509 3.31128 3.32280 3.33645 3.36500 3.65414 3.66247 3.69974 3.71759 3.72875 3.73355 3.74441 3.88801 3.89453 3.89959 3.90830 3.91786 3.92762 3.94502 4.98576 4.98839 4.99317 5.00088 5.00609 5.03051 5.06437 5.35714 5.38669 5.38834 5.40613 5.41276 5.42241 5.47428 5.64468 5.64990 5.65522 5.65938 5.65995 5.68134 5.74689 49.85935 49.87496 49.89290 49.89559 49.91541 49.91752 49.94660 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 -0.756465 0.437619 0.331753 0.318661 -0.764210 0.320301 -0.818615 0.398576 0.437910 0.423729 -0.755532 0.436260 -0.751283 0.319028 0.428639 -0.752141 0.320440 0.422290 -0.733252 0.315250 0.421040 -0.00000 2.50714692e-01 -1.49491919e+00 6.19813972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6373 -3.7997 1.5754 4.1624 -45.7950 -48.2572 -40.0593 -0.9742 1.2272 -3.0547 -1.0911 -3.5534 4.6445 -0.9742 1.2272 -3.0547 -17.2906 -16.1520 -12.3490 10.1423 22.6078 14.8264 14.1862 -27.5997 29.2163 -1.5664 -1277.2801 -776.3786 -207.3177 -120.5365 -3.3333 5.5615 -14.7383 -21.4841 -18.2538 -275.5688 -201.1413 -146.1912 1.9753 43.3339 37.6433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3581904 6.002E-9 1.01E-5 -0.7264096,-2.0618597,2.7882692,-0.1787117,2.0079012,2.4403532 C01 [X(H14O7)] 0.2735395 0.5100292 -1.5319455 0.000010195 0.000009913 0.000001677 0.000000268 0.000016130 -0.000000945 -0.000002365 0.000000917 0.000003341 -0.000002348 0.000003812 -0.000001574 -0.000015825 0.000003180 0.000007482 0.000001078 -0.000005338 -0.000014815 0.000009640 0.000020586 -0.000013039 -0.000009252 -0.000026830 0.000006146 -0.000000355 -0.000002103 -0.000014923 -0.000001479 -0.000005584 -0.000005102 0.000016880 -0.000010995 -0.000001868 -0.000002047 -0.000000072 0.000010894 0.000001922 0.000012058 0.000006522 -0.000002162 0.000007598 -0.000004691 0.000005615 -0.000000713 -0.000002518 0.000016120 -0.000004798 -0.000007785 -0.000004269 -0.000000302 -0.000008869 -0.000008932 -0.000011304 0.000008017 -0.000003050 0.000004506 -0.000018314 0.000002981 -0.000004641 0.000017572 -0.000012614 -0.000006023 0.000032791 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:-.6588,.8719,-1.5769;-.7175,1.6627,-.9879;-1.1828,1.0826,-2.3598;3.2418,-1.208,.5149;.3991,-2.5532,1.1769;.2659,-3.4634,.8856;-1.6776,-.9193,.3397;-1.3311,-.384,-.4021;1.2176,-2.2523,.7175;-.9373,-1.5072,.6071;2.659,-1.6685,-.101;2.4152,-.9971,-.7803;1.9603,.1592,-2.0221;2.0084,-.2561,-2.8919;1.018,.4195,-1.9115;-1.8352,1.1306,2.1454;-2.7646,1.2885,2.3513;-1.8295,.3424,1.5498;-.8641,2.8859,.2582;.0096,3.1843,.5397;-1.2012,2.3314,.9997; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF144 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:-.6588,.8719,-1.5769;-.7175,1.6627,-.9879;-1.1828,1.0826,-2.3598;3.2418,-1.208,.5149;.3991,-2.5532,1.1769;.2659,-3.4634,.8856;-1.6776,-.9193,.3397;-1.3311,-.384,-.4021;1.2176,-2.2523,.7175;-.9373,-1.5072,.6071;2.659,-1.6685,-.101;2.4152,-.9971,-.7803;1.9603,.1592,-2.0221;2.0084,-.2561,-2.8919;1.018,.4195,-1.9115;-1.8352,1.1306,2.1454;-2.7646,1.2885,2.3513;-1.8295,.3424,1.5498;-.8641,2.8859,.2582;.0096,3.1843,.5397;-1.2012,2.3314,.9997; Optimization 7H2O-solo/ CONF144 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/CONF144/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 13 14 15 17 18 21 20 21 0.9878 0.9653 1.8464 1.7688 1.7522 0.965 0.965 0.9856 1.7902 0.9781 0.9824 1.7547 1.7573 0.9857 1.7567 0.9651 0.9838 0.965 0.988 1.7766 0.9652 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 6 6 9 8 8 10 4 4 9 12 12 14 17 17 18 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 15 8 15 15 9 10 10 10 18 18 9 12 12 14 15 15 18 21 21 20 21 21 106.0581 98.2515 111.9547 117.8322 114.6414 106.953 105.1852 110.6106 107.0482 105.4847 99.2147 107.9268 110.8942 105.3209 110.1445 109.9339 110.0355 105.245 105.3528 111.7592 98.5356 110.3353 99.8458 105.3215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 16 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 21 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 19 4 4 1 13 7 5 2 4 4 4 1 13 7 5 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.6658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4175 178.6255 181.6004 179.6527 176.5934 172.0593 176.0988 188.1585 169.5901 179.0821 182.3021 181.7587 182.8842 181.9471 171.8761 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 10 10 8 8 10 10 4 4 9 9 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 4 12 17 21 17 21 14 15 14 15 2 20 2 20 -110.7467 -1.1374 137.7702 -112.6206 4.1649 113.7742 90.7566 -150.7393 -147.839 -29.3349 -14.8983 103.6058 -127.817 122.9586 111.2089 1.9846 1.5674 -107.657 -105.1017 149.7458 9.5544 -95.598 -134.3417 109.83 107.9408 -7.8876 113.6612 -0.6779 -137.712 107.9488 136.5315 -108.3535 -103.372 11.743 -110.2483 136.7145 -1.199 -114.2362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00026 0.00083 0.00135 0.00182 0.00213 0.00270 0.00287 0.00340 0.00371 0.00397 0.00609 0.00649 0.00712 0.00742 0.00902 0.00963 0.01074 0.01151 0.01255 0.01340 0.01366 0.01402 0.01524 0.01609 0.01639 0.01676 0.01782 0.01798 0.01821 0.01920 0.01955 0.02036 0.02088 0.02096 0.02232 0.04410 0.05321 0.05444 0.06230 0.06569 0.06780 0.06905 0.41932 0.42095 0.44182 0.44290 0.44791 0.46084 0.46275 0.46776 0.52612 0.52637 0.52680 0.52716 0.52718 0.52723 Angle between quadratic step and forces= 69.18 degrees. 1 2 3 0.00168338 0.00000135 0.00000000 0.00000098 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.86671 1.82423 3.48927 3.34254 3.31122 1.82353 1.82358 1.86260 3.38295 1.84843 1.85654 3.31595 3.32091 1.86276 3.31962 1.82376 1.85914 1.82356 1.86708 3.35732 1.82388 1.86209 1.85106 1.71481 1.95398 2.05656 2.00087 1.86668 1.83583 1.93052 1.86834 1.84106 1.73162 1.88368 1.93547 1.83820 1.92238 1.91871 1.92048 1.83687 1.83875 1.95057 1.71977 1.92571 1.74264 1.83821 3.06595 3.13143 3.11760 3.16952 3.13553 3.08214 3.00300 3.07350 3.28399 2.95991 3.12557 3.18177 3.17229 3.19193 3.17558 2.99980 -1.93289 -0.01985 2.40454 -1.96560 0.07269 1.98573 1.58400 -2.63090 -2.58028 -0.51199 -0.26002 1.80826 -2.23083 2.14603 1.94096 0.03464 0.02736 -1.87897 -1.83437 2.61356 0.16676 -1.66850 -2.34470 1.91690 1.88392 -0.13766 1.98376 -0.01183 -2.40353 1.88406 2.38292 -1.89113 -1.80418 0.20495 -1.92420 2.38612 -0.02093 -1.99380 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00056 0.00017 0.00019 0.00001 0.00002 0.00001 -0.00026 -0.00006 0.00001 -0.00018 0.00058 -0.00004 0.00065 0.00001 -0.00003 0.00001 0.00001 -0.00077 0.00001 0.00011 0.00006 0.00074 0.00102 -0.00091 0.00071 -0.00145 -0.00008 -0.00022 0.00014 0.00005 0.00017 0.00096 -0.00054 -0.00010 -0.00144 0.00035 0.00096 -0.00008 -0.00008 -0.00179 0.00069 -0.00014 -0.00015 -0.00014 -0.00050 0.00040 0.00016 -0.00002 0.00034 0.00029 -0.00026 -0.00033 0.00026 -0.00074 -0.00027 -0.00010 0.00009 -0.00009 -0.00038 0.00014 -0.00226 -0.00127 -0.00238 -0.00138 -0.00125 -0.00026 0.00051 0.00143 0.00191 0.00284 -0.00012 0.00080 -0.00034 -0.00002 0.00035 0.00068 0.00155 0.00188 0.00224 0.00162 0.00209 0.00147 -0.00309 -0.00177 -0.00296 -0.00164 -0.00047 0.00132 -0.00012 0.00166 0.00195 0.00262 0.00054 0.00122 -0.00052 -0.00024 -0.00070 -0.00042 0.00000 -0.00001 0.00056 0.00017 0.00019 0.00001 0.00002 0.00001 -0.00026 -0.00006 0.00001 -0.00018 0.00058 -0.00004 0.00065 0.00001 -0.00003 0.00001 0.00001 -0.00077 0.00001 0.00011 0.00006 0.00074 0.00102 -0.00091 0.00071 -0.00145 -0.00008 -0.00022 0.00014 0.00005 0.00017 0.00096 -0.00054 -0.00010 -0.00144 0.00035 0.00096 -0.00008 -0.00008 -0.00179 0.00069 -0.00014 -0.00015 -0.00014 -0.00050 0.00039 0.00016 -0.00002 0.00034 0.00029 -0.00026 -0.00033 0.00026 -0.00074 -0.00027 -0.00010 0.00008 -0.00009 -0.00038 0.00014 -0.00226 -0.00127 -0.00238 -0.00138 -0.00125 -0.00026 0.00051 0.00143 0.00191 0.00284 -0.00012 0.00080 -0.00034 -0.00002 0.00035 0.00068 0.00155 0.00188 0.00224 0.00162 0.00209 0.00147 -0.00309 -0.00178 -0.00296 -0.00164 -0.00047 0.00132 -0.00012 0.00166 0.00195 0.00262 0.00054 0.00122 -0.00052 -0.00024 -0.00070 -0.00042 1.86671 1.82422 3.48983 3.34270 3.31141 1.82354 1.82360 1.86261 3.38269 1.84837 1.85655 3.31577 3.32148 1.86272 3.32028 1.82377 1.85911 1.82357 1.86709 3.35655 1.82390 1.86219 1.85112 1.71556 1.95500 2.05565 2.00158 1.86524 1.83574 1.93030 1.86848 1.84110 1.73179 1.88464 1.93493 1.83810 1.92094 1.91906 1.92144 1.83679 1.83868 1.94877 1.72046 1.92557 1.74249 1.83807 3.06545 3.13182 3.11776 3.16951 3.13587 3.08243 3.00274 3.07317 3.28425 2.95917 3.12530 3.18167 3.17237 3.19184 3.17520 2.99994 -1.93515 -0.02112 2.40217 -1.96698 0.07144 1.98547 1.58451 -2.62947 -2.57836 -0.50916 -0.26015 1.80906 -2.23117 2.14602 1.94132 0.03532 0.02891 -1.87709 -1.83213 2.61518 0.16884 -1.66703 -2.34780 1.91512 1.88096 -0.13931 1.98329 -0.01052 -2.40365 1.88572 2.38487 -1.88850 -1.80364 0.20618 -1.92472 2.38588 -0.02163 -1.99421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.006186 0.001683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.220541e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 365.7790755723 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) -0.0154388744 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987819 0.000000 0.965339 1.560516 0.000000 4.890467 5.116221 5.752198 0.000000 4.520346 4.868967 5.313139 3.213835 0.000000 5.070903 5.545689 5.770431 3.752432 0.964998 0.000000 2.814130 3.057924 3.397011 4.931000 2.771868 3.247765 0.000000 1.846444 2.215556 2.450637 4.736249 3.192554 3.700250 0.978147 0.000000 4.306456 4.688297 5.133515 2.286707 0.985647 1.549518 3.209639 3.352636 0.000000 3.241458 3.555333 3.945830 4.190811 1.790182 2.313482 0.982441 1.560476 2.282730 0.000000 4.431633 4.825345 5.237301 0.964973 2.742733 3.149934 4.422800 4.202567 1.757348 3.668820 0.000000 3.684694 4.114756 4.445763 1.550967 3.211926 3.671183 4.243938 3.814943 2.291960 3.663846 0.985730 0.000000 2.750695 3.240554 3.293299 3.154027 4.475268 4.944651 4.469433 3.708583 3.724561 4.252716 2.742091 1.756668 0.000000 3.180601 3.839051 3.501303 3.746172 4.941814 5.252901 4.946707 4.167571 4.199755 4.741861 3.194843 2.274487 0.965091 0.000000 1.768794 2.326139 2.341867 3.671659 4.331008 4.844213 3.758520 2.905618 3.753597 3.725357 3.213998 2.288662 0.983816 1.548746 0.000000 3.912299 3.368942 4.552459 5.822720 4.415950 5.206468 2.736329 3.006264 4.775200 3.182884 5.751436 5.581453 5.719981 6.486256 5.010499 0.000000 4.476443 3.934574 4.973860 6.758918 5.113455 5.823562 3.178466 3.526068 5.573596 3.767977 6.646311 6.470050 6.536656 7.256716 5.765015 0.964988 0.000000 3.380341 3.069121 4.031257 5.403038 3.672845 4.394986 1.754724 2.141385 4.087724 2.259533 5.187940 5.023982 5.211027 5.900559 4.482706 0.988018 1.553140 0.000000 2.732353 1.752220 3.194896 5.803784 5.658861 6.479526 3.891986 3.368376 5.562793 4.407479 5.769124 5.187397 4.540037 5.295935 3.785898 2.754175 3.247270 3.011584 0.000000 3.205270 2.275349 3.774357 5.453450 5.785857 6.661663 4.441365 3.926433 5.571981 4.786528 5.565881 5.001300 4.418084 5.254330 3.830062 3.193607 3.817365 3.532568 0.965158 0.000000 3.010534 2.152143 3.584193 5.701152 5.143111 5.978786 3.351051 3.058631 5.190418 3.867635 5.666726 5.227393 4.883203 5.669435 4.129876 1.776616 2.314877 2.157223 0.985374 1.550834 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:-.6387,-1.4603,1.0868;-1.3525,-1.5176,.4064;-.947,-1.9775,1.8414;2.9525,.0573,-1.8656;1.659,2.2915,.0486;2.2394,2.6971,.7042;-.6709,1.3506,1.2187;-.5882,.377,1.2638;2.1574,1.5115,-.2901;.1712,1.6673,.8242;3.002,.0974,-.9027;2.5616,-.7252,-.5848;1.7971,-2.1816,.0318;2.3281,-2.5549,.746;.9309,-1.9597,.4422;-2.5968,1.4018,-.7245;-3.4108,1.7511,-.3418;-1.9204,1.47,-.0075;-2.5821,-1.3503,-.8308;-2.2333,-1.6209,-1.689;-2.6455,-.3679,-.8735; 1.2266142 0.8149042 0.5930411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.63D-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 -535.358190356532 -535.358190357 1 5.335127835222e+02 -1.997954575893e+03 5.633105284834e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.95D+01 1.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.13D+00 1.36D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.01D-02 1.21D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.26D-05 4.51D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.64D-08 1.49D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.92D-11 6.65D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.93D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.931 -0.241 77.002 0.199 -0.232 72.324 70.027 -0.408 70.647 0.047 -0.189 68.361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1671S Mon Apr 24 19:19:04 2023 -19.13029 -19.12448 -19.12389 -19.12255 -19.12148 -19.12104 -19.11108 -1.02676 -1.01853 -1.01468 -1.00862 -1.00558 -0.99889 -0.99055 -0.54201 -0.53437 -0.53126 -0.53053 -0.52938 -0.52663 -0.52265 -0.43455 -0.42809 -0.41080 -0.40101 -0.39081 -0.38297 -0.36918 -0.33102 -0.32509 -0.32318 -0.32239 -0.32220 -0.32090 -0.31413 0.00698 0.03866 0.04761 0.06577 0.07512 0.08980 0.10253 0.11000 0.11554 0.13145 0.13510 0.13854 0.14781 0.15273 0.15998 0.17460 0.17848 0.18557 0.18950 0.19421 0.20104 0.20997 0.21881 0.22405 0.23359 0.24282 0.25205 0.26083 0.26865 0.27036 0.27748 0.28096 0.29245 0.30303 0.30652 0.32587 0.34967 0.35297 0.36733 0.38046 0.40459 0.47316 0.48914 0.49412 0.50445 0.52891 0.53131 0.54787 0.56660 0.58365 0.60199 0.61340 0.62532 0.63843 0.65051 0.67158 0.90174 0.94188 0.95043 0.97106 0.97726 0.97871 0.98767 1.00002 1.00311 1.01440 1.02250 1.03636 1.04947 1.07063 1.08108 1.08818 1.09651 1.10872 1.11822 1.12005 1.14493 1.20085 1.23630 1.25797 1.26982 1.27486 1.28824 1.29414 1.29635 1.31252 1.31962 1.33517 1.34205 1.36528 1.38127 1.39736 1.41344 1.41737 1.43312 1.45045 1.46659 1.49052 1.54647 1.55759 1.60081 1.61097 1.61728 1.64385 1.66897 1.69075 1.72930 1.75666 1.76195 1.77723 1.81400 1.82397 2.01481 2.02365 2.02749 2.03119 2.03791 2.04701 2.26090 2.26601 2.28643 2.30579 2.32886 2.33559 2.38540 2.42191 2.55483 2.56220 2.58159 2.58959 2.59414 2.59902 2.69518 2.70723 2.72321 2.73825 2.74833 2.76659 2.79140 2.80166 3.07551 3.07955 3.08361 3.09052 3.09725 3.10311 3.10818 3.11655 3.12963 3.14579 3.14839 3.15671 3.17399 3.20703 3.28375 3.29799 3.30509 3.31128 3.32280 3.33645 3.36500 3.65414 3.66247 3.69974 3.71759 3.72875 3.73355 3.74441 3.88801 3.89453 3.89959 3.90830 3.91786 3.92762 3.94502 4.98576 4.98839 4.99317 5.00088 5.00609 5.03051 5.06437 5.35714 5.38669 5.38834 5.40613 5.41276 5.42241 5.47428 5.64468 5.64990 5.65522 5.65938 5.65995 5.68134 5.74689 49.85935 49.87496 49.89290 49.89559 49.91541 49.91752 49.94660 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 -0.756465 0.437619 0.331753 0.318661 -0.764210 0.320301 -0.818615 0.398576 0.437910 0.423729 -0.755532 0.436260 -0.751283 0.319028 0.428639 -0.752141 0.320440 0.422290 -0.733252 0.315250 0.421040 -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 0.012908 -0.005999 0.003691 -0.000610 -0.003615 -0.009411 0.003038 -0.00000 2.50714759e-01 -1.49491925e+00 6.19814058e-01 7.59305770e+01 -2.40535265e-01 7.70015468e+01 1.99076620e-01 -2.31677783e-01 7.23239413e+01 -0.0012 -0.0010 0.0006 4.4198 6.2927 13.1712 21.4996 24.7636 42.0050 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 20.1590 24.4847 41.8381 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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:-.6588,.8719,-1.5769;-.7175,1.6627,-.9879;-1.1828,1.0826,-2.3598;3.2418,-1.208,.5149;.3991,-2.5532,1.1769;.2659,-3.4634,.8856;-1.6776,-.9193,.3397;-1.3311,-.384,-.4021;1.2176,-2.2523,.7175;-.9373,-1.5072,.6071;2.659,-1.6685,-.101;2.4152,-.9971,-.7803;1.9603,.1592,-2.0221;2.0084,-.2561,-2.8919;1.018,.4195,-1.9115;-1.8352,1.1306,2.1454;-2.7646,1.2885,2.3513;-1.8295,.3424,1.5498;-.8641,2.8859,.2582;.0096,3.1843,.5397;-1.2012,2.3314,.9997; 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:-.6588,.8719,-1.5769;-.7175,1.6627,-.9879;-1.1828,1.0826,-2.3598;3.2418,-1.208,.5149;.3991,-2.5532,1.1769;.2659,-3.4634,.8856;-1.6776,-.9193,.3397;-1.3311,-.384,-.4021;1.2176,-2.2523,.7175;-.9373,-1.5072,.6071;2.659,-1.6685,-.101;2.4152,-.9971,-.7803;1.9603,.1592,-2.0221;2.0084,-.2561,-2.8919;1.018,.4195,-1.9115;-1.8352,1.1306,2.1454;-2.7646,1.2885,2.3513;-1.8295,.3424,1.5498;-.8641,2.8859,.2582;.0096,3.1843,.5397;-1.2012,2.3314,.9997; 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/ CONF144 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 35 365.7790755723 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) -0.0154388744 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987819 0.000000 0.965339 1.560516 0.000000 4.890467 5.116221 5.752198 0.000000 4.520346 4.868967 5.313139 3.213835 0.000000 5.070903 5.545689 5.770431 3.752432 0.964998 0.000000 2.814130 3.057924 3.397011 4.931000 2.771868 3.247765 0.000000 1.846444 2.215556 2.450637 4.736249 3.192554 3.700250 0.978147 0.000000 4.306456 4.688297 5.133515 2.286707 0.985647 1.549518 3.209639 3.352636 0.000000 3.241458 3.555333 3.945830 4.190811 1.790182 2.313482 0.982441 1.560476 2.282730 0.000000 4.431633 4.825345 5.237301 0.964973 2.742733 3.149934 4.422800 4.202567 1.757348 3.668820 0.000000 3.684694 4.114756 4.445763 1.550967 3.211926 3.671183 4.243938 3.814943 2.291960 3.663846 0.985730 0.000000 2.750695 3.240554 3.293299 3.154027 4.475268 4.944651 4.469433 3.708583 3.724561 4.252716 2.742091 1.756668 0.000000 3.180601 3.839051 3.501303 3.746172 4.941814 5.252901 4.946707 4.167571 4.199755 4.741861 3.194843 2.274487 0.965091 0.000000 1.768794 2.326139 2.341867 3.671659 4.331008 4.844213 3.758520 2.905618 3.753597 3.725357 3.213998 2.288662 0.983816 1.548746 0.000000 3.912299 3.368942 4.552459 5.822720 4.415950 5.206468 2.736329 3.006264 4.775200 3.182884 5.751436 5.581453 5.719981 6.486256 5.010499 0.000000 4.476443 3.934574 4.973860 6.758918 5.113455 5.823562 3.178466 3.526068 5.573596 3.767977 6.646311 6.470050 6.536656 7.256716 5.765015 0.964988 0.000000 3.380341 3.069121 4.031257 5.403038 3.672845 4.394986 1.754724 2.141385 4.087724 2.259533 5.187940 5.023982 5.211027 5.900559 4.482706 0.988018 1.553140 0.000000 2.732353 1.752220 3.194896 5.803784 5.658861 6.479526 3.891986 3.368376 5.562793 4.407479 5.769124 5.187397 4.540037 5.295935 3.785898 2.754175 3.247270 3.011584 0.000000 3.205270 2.275349 3.774357 5.453450 5.785857 6.661663 4.441365 3.926433 5.571981 4.786528 5.565881 5.001300 4.418084 5.254330 3.830062 3.193607 3.817365 3.532568 0.965158 0.000000 3.010534 2.152143 3.584193 5.701152 5.143111 5.978786 3.351051 3.058631 5.190418 3.867635 5.666726 5.227393 4.883203 5.669435 4.129876 1.776616 2.314877 2.157223 0.985374 1.550834 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:-.6387,-1.4603,1.0868;-1.3525,-1.5176,.4064;-.947,-1.9775,1.8414;2.9525,.0573,-1.8656;1.659,2.2915,.0486;2.2394,2.6971,.7042;-.6709,1.3506,1.2187;-.5882,.377,1.2638;2.1574,1.5115,-.2901;.1712,1.6673,.8242;3.002,.0974,-.9027;2.5616,-.7252,-.5848;1.7971,-2.1816,.0318;2.3281,-2.5549,.746;.9309,-1.9597,.4422;-2.5968,1.4018,-.7245;-3.4108,1.7511,-.3418;-1.9204,1.47,-.0075;-2.5821,-1.3503,-.8308;-2.2333,-1.6209,-1.689;-2.6455,-.3679,-.8735; 1.2266142 0.8149042 0.5930411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.63D-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 -535.358190356523 -535.358190357 1 5.335127812003e+02 -1.997954575122e+03 5.633105300335e+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. PT44.800S Mon Apr 24 19:19:10 2023 -19.13029 -19.12448 -19.12389 -19.12255 -19.12148 -19.12104 -19.11108 -1.02676 -1.01853 -1.01468 -1.00862 -1.00558 -0.99889 -0.99055 -0.54201 -0.53437 -0.53126 -0.53053 -0.52938 -0.52663 -0.52265 -0.43455 -0.42809 -0.41080 -0.40101 -0.39081 -0.38297 -0.36918 -0.33102 -0.32509 -0.32318 -0.32239 -0.32220 -0.32090 -0.31413 0.00698 0.03866 0.04761 0.06577 0.07512 0.08980 0.10253 0.11000 0.11554 0.13145 0.13510 0.13854 0.14781 0.15273 0.15998 0.17460 0.17848 0.18557 0.18950 0.19421 0.20104 0.20997 0.21881 0.22405 0.23359 0.24282 0.25205 0.26083 0.26865 0.27036 0.27748 0.28096 0.29245 0.30303 0.30652 0.32587 0.34967 0.35297 0.36733 0.38046 0.40459 0.47316 0.48914 0.49412 0.50445 0.52891 0.53131 0.54787 0.56660 0.58365 0.60199 0.61340 0.62532 0.63843 0.65051 0.67158 0.90174 0.94188 0.95043 0.97106 0.97726 0.97871 0.98767 1.00002 1.00311 1.01440 1.02250 1.03636 1.04947 1.07063 1.08108 1.08818 1.09651 1.10872 1.11822 1.12005 1.14493 1.20085 1.23630 1.25797 1.26982 1.27486 1.28824 1.29414 1.29635 1.31252 1.31962 1.33517 1.34205 1.36528 1.38127 1.39736 1.41344 1.41737 1.43312 1.45045 1.46659 1.49052 1.54647 1.55759 1.60081 1.61097 1.61728 1.64385 1.66897 1.69075 1.72930 1.75666 1.76195 1.77723 1.81400 1.82397 2.01481 2.02365 2.02749 2.03119 2.03791 2.04701 2.26090 2.26601 2.28643 2.30579 2.32886 2.33559 2.38540 2.42191 2.55483 2.56220 2.58159 2.58959 2.59414 2.59902 2.69518 2.70723 2.72321 2.73825 2.74833 2.76659 2.79140 2.80166 3.07551 3.07955 3.08361 3.09052 3.09725 3.10311 3.10818 3.11655 3.12963 3.14579 3.14839 3.15671 3.17399 3.20703 3.28375 3.29799 3.30509 3.31128 3.32280 3.33645 3.36500 3.65414 3.66247 3.69974 3.71759 3.72875 3.73355 3.74441 3.88801 3.89453 3.89959 3.90830 3.91786 3.92762 3.94502 4.98576 4.98839 4.99317 5.00088 5.00609 5.03051 5.06437 5.35714 5.38669 5.38834 5.40613 5.41276 5.42241 5.47428 5.64468 5.64990 5.65522 5.65938 5.65995 5.68134 5.74689 49.85935 49.87496 49.89290 49.89559 49.91541 49.91752 49.94660 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 -0.756465 0.437619 0.331753 0.318661 -0.764210 0.320301 -0.818615 0.398576 0.437910 0.423729 -0.755532 0.436260 -0.751283 0.319028 0.428639 -0.752140 0.320440 0.422290 -0.733252 0.315250 0.421040 0.00000 0.6373 -3.7997 1.5754 4.1624 -45.7950 -48.2572 -40.0593 -0.9742 1.2272 -3.0547 -1.0911 -3.5534 4.6445 -0.9742 1.2272 -3.0547 -17.2906 -16.1520 -12.3490 10.1423 22.6078 14.8264 14.1862 -27.5997 29.2163 -1.5664 -1277.2802 -776.3786 -207.3177 -120.5365 -3.3333 5.5615 -14.7383 -21.4841 -18.2538 -275.5688 -201.1413 -146.1912 1.9753 43.3339 37.6433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3581904 RMSD=9.754e-10 Dipole=0.2735395,0.5100292,-1.5319454 Quadrupole=-0.7264102,-2.0618596,2.7882697,-0.178712,2.0079013,2.4403533 PG=C01 [X(H14O7)] 0 -0.6588486298 0.8718871129 -1.5768676697 0 -0.7175147453 1.6627254827 -0.98786831 0 -1.1827711847 1.0825990914 -2.3598014924 0 3.2418476947 -1.2079737544 0.5148815789 0 0.3991477382 -2.5531609549 1.1768961999 0 0.2659174839 -3.4634457587 0.8856022862 0 -1.6775761128 -0.9192742205 0.3397082576 0 -1.3311491324 -0.3839691545 -0.4020522976 0 1.2176304091 -2.2522513725 0.7175062283 0 -0.9372525206 -1.5071723161 0.6070784279 0 2.6589659936 -1.6684712245 -0.1010432051 0 2.4151551263 -0.9970730169 -0.780340365 0 1.9603380553 0.1592015312 -2.0221350381 0 2.0084206166 -0.2561467315 -2.8919480412 0 1.0180489622 0.4194702936 -1.9114783683 0 -1.8351988064 1.1306274316 2.1454081994 0 -2.7646474797 1.2885288441 2.3513072899 0 -1.8294720512 0.3423532135 1.5497825418 0 -0.8640613776 2.8858681337 0.2582137091 0 0.0095828321 3.1842888362 0.5396744333 0 -1.2012118938 2.3314128855 0.9997464249 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:-.6588,.8719,-1.5769;-.7175,1.6627,-.9879;-1.1828,1.0826,-2.3598;3.2418,-1.208,.5149;.3991,-2.5532,1.1769;.2659,-3.4634,.8856;-1.6776,-.9193,.3397;-1.3311,-.384,-.4021;1.2176,-2.2523,.7175;-.9373,-1.5072,.6071;2.659,-1.6685,-.101;2.4152,-.9971,-.7803;1.9603,.1592,-2.0221;2.0084,-.2561,-2.8919;1.018,.4195,-1.9115;-1.8352,1.1306,2.1454;-2.7646,1.2885,2.3513;-1.8295,.3424,1.5498;-.8641,2.8859,.2582;.0096,3.1843,.5397;-1.2012,2.3314,.9997; 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/ CONF144 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 35 365.7790755723 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) -0.0154388744 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987819 0.000000 0.965339 1.560516 0.000000 4.890467 5.116221 5.752198 0.000000 4.520346 4.868967 5.313139 3.213835 0.000000 5.070903 5.545689 5.770431 3.752432 0.964998 0.000000 2.814130 3.057924 3.397011 4.931000 2.771868 3.247765 0.000000 1.846444 2.215556 2.450637 4.736249 3.192554 3.700250 0.978147 0.000000 4.306456 4.688297 5.133515 2.286707 0.985647 1.549518 3.209639 3.352636 0.000000 3.241458 3.555333 3.945830 4.190811 1.790182 2.313482 0.982441 1.560476 2.282730 0.000000 4.431633 4.825345 5.237301 0.964973 2.742733 3.149934 4.422800 4.202567 1.757348 3.668820 0.000000 3.684694 4.114756 4.445763 1.550967 3.211926 3.671183 4.243938 3.814943 2.291960 3.663846 0.985730 0.000000 2.750695 3.240554 3.293299 3.154027 4.475268 4.944651 4.469433 3.708583 3.724561 4.252716 2.742091 1.756668 0.000000 3.180601 3.839051 3.501303 3.746172 4.941814 5.252901 4.946707 4.167571 4.199755 4.741861 3.194843 2.274487 0.965091 0.000000 1.768794 2.326139 2.341867 3.671659 4.331008 4.844213 3.758520 2.905618 3.753597 3.725357 3.213998 2.288662 0.983816 1.548746 0.000000 3.912299 3.368942 4.552459 5.822720 4.415950 5.206468 2.736329 3.006264 4.775200 3.182884 5.751436 5.581453 5.719981 6.486256 5.010499 0.000000 4.476443 3.934574 4.973860 6.758918 5.113455 5.823562 3.178466 3.526068 5.573596 3.767977 6.646311 6.470050 6.536656 7.256716 5.765015 0.964988 0.000000 3.380341 3.069121 4.031257 5.403038 3.672845 4.394986 1.754724 2.141385 4.087724 2.259533 5.187940 5.023982 5.211027 5.900559 4.482706 0.988018 1.553140 0.000000 2.732353 1.752220 3.194896 5.803784 5.658861 6.479526 3.891986 3.368376 5.562793 4.407479 5.769124 5.187397 4.540037 5.295935 3.785898 2.754175 3.247270 3.011584 0.000000 3.205270 2.275349 3.774357 5.453450 5.785857 6.661663 4.441365 3.926433 5.571981 4.786528 5.565881 5.001300 4.418084 5.254330 3.830062 3.193607 3.817365 3.532568 0.965158 0.000000 3.010534 2.152143 3.584193 5.701152 5.143111 5.978786 3.351051 3.058631 5.190418 3.867635 5.666726 5.227393 4.883203 5.669435 4.129876 1.776616 2.314877 2.157223 0.985374 1.550834 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:-.6387,-1.4603,1.0868;-1.3525,-1.5176,.4064;-.947,-1.9775,1.8414;2.9525,.0573,-1.8656;1.659,2.2915,.0486;2.2394,2.6971,.7042;-.6709,1.3506,1.2187;-.5882,.377,1.2638;2.1574,1.5115,-.2901;.1712,1.6673,.8242;3.002,.0974,-.9027;2.5616,-.7252,-.5848;1.7971,-2.1816,.0318;2.3281,-2.5549,.746;.9309,-1.9597,.4422;-2.5968,1.4018,-.7245;-3.4108,1.7511,-.3418;-1.9204,1.47,-.0075;-2.5821,-1.3503,-.8308;-2.2333,-1.6209,-1.689;-2.6455,-.3679,-.8735; 1.2266142 0.8149042 0.5930411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.63D-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 -535.358190356522 -535.358190357 1 5.335127812003e+02 -1.997954575122e+03 5.633105300335e+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 7.8395 158.15 0.0378 0.000 35 36 0.68979 -535.070095645 2 Singlet-A 7.9767 155.43 0.0149 0.000 32 36 0.35297 33 36 -0.36187 34 36 0.44636 3 Singlet-A 8.0479 154.06 0.0388 0.000 32 36 -0.31364 32 37 -0.11981 33 36 0.31054 34 36 0.50081 34 38 0.12808 4 Singlet-A 8.0667 153.70 0.0544 0.000 31 36 0.64303 31 37 0.19181 32 36 -0.13238 5 Singlet-A 8.0922 153.21 0.1124 0.000 31 36 0.15289 32 36 0.44967 33 36 0.45790 33 37 -0.15034 6 Singlet-A 8.1097 152.88 0.1197 0.000 30 36 0.66010 30 37 -0.19188 7 Singlet-A 8.2354 150.55 0.1669 0.000 29 36 0.67477 29 38 -0.11151 8 Singlet-A 8.8334 140.36 0.0205 0.000 34 37 -0.11223 35 37 0.63989 35 38 0.11382 9 Singlet-A 8.9219 138.97 0.0042 0.000 32 37 0.29725 33 37 0.16508 34 36 0.13390 34 37 -0.32084 34 38 -0.20122 35 36 -0.10794 35 37 -0.17958 35 38 0.33449 10 Singlet-A 8.9517 138.50 0.0433 0.000 32 36 0.13050 32 37 0.18593 32 38 -0.15254 33 36 0.16144 33 37 0.39582 33 38 -0.17481 33 40 0.11444 34 37 0.36294 35 37 0.16463 11 Singlet-A 9.0021 137.73 0.0236 0.000 31 36 -0.21179 31 37 0.54399 31 39 -0.13785 32 37 -0.26257 12 Singlet-A 9.0349 137.23 0.0367 0.000 30 37 -0.11769 33 37 -0.23436 34 37 0.29382 34 38 0.11136 35 38 0.52763 13 Singlet-A 9.0527 136.96 0.0343 0.000 29 36 -0.11205 31 37 0.24760 32 37 0.39235 33 37 -0.31894 34 37 0.15125 34 38 -0.18604 35 38 -0.22658 14 Singlet-A 9.0692 136.71 0.0177 0.000 28 36 -0.13983 30 36 0.20466 30 37 0.58203 30 39 0.13167 34 37 0.11915 15 Singlet-A 9.1613 135.34 0.0021 0.000 28 36 0.13733 29 37 0.28438 31 38 -0.18114 32 37 -0.11745 32 38 -0.29820 33 37 0.10596 33 38 0.31040 34 38 -0.24949 16 Singlet-A 9.2227 134.43 0.0143 0.000 31 37 0.12653 31 38 -0.11261 32 37 0.19484 32 38 -0.26173 34 37 -0.26784 34 38 0.48400 34 39 0.12317 17 Singlet-A 9.2958 133.38 0.0068 0.000 28 36 0.40429 29 37 -0.36133 29 38 -0.22764 30 37 0.15809 30 38 0.13287 32 38 -0.20643 18 Singlet-A 9.3051 133.24 0.0015 0.000 28 36 0.21981 29 37 0.45862 31 38 0.16628 33 37 -0.18806 33 38 -0.35429 19 Singlet-A 9.3260 132.95 0.0271 0.000 29 38 0.11022 31 38 0.58327 32 38 -0.20453 33 38 0.19388 20 Singlet-A 9.3477 132.64 0.0057 0.000 28 36 0.28444 29 37 0.15111 29 38 -0.15869 30 38 0.19558 32 37 0.12857 32 38 0.34271 33 37 0.17022 33 38 0.28318 33 40 -0.10286 34 38 0.17006 PT1498.600S Mon Apr 24 19:22:19 2023 -19.13029 -19.12448 -19.12389 -19.12255 -19.12148 -19.12104 -19.11108 -1.02676 -1.01853 -1.01468 -1.00862 -1.00558 -0.99889 -0.99055 -0.54201 -0.53437 -0.53126 -0.53053 -0.52938 -0.52663 -0.52265 -0.43455 -0.42809 -0.41080 -0.40101 -0.39081 -0.38297 -0.36918 -0.33102 -0.32509 -0.32318 -0.32239 -0.32220 -0.32090 -0.31413 0.00698 0.03866 0.04761 0.06577 0.07512 0.08980 0.10253 0.11000 0.11554 0.13145 0.13510 0.13854 0.14781 0.15273 0.15998 0.17460 0.17848 0.18557 0.18950 0.19421 0.20104 0.20997 0.21881 0.22405 0.23359 0.24282 0.25205 0.26083 0.26865 0.27036 0.27748 0.28096 0.29245 0.30303 0.30652 0.32587 0.34967 0.35297 0.36733 0.38046 0.40459 0.47316 0.48914 0.49412 0.50445 0.52891 0.53131 0.54787 0.56660 0.58365 0.60199 0.61340 0.62532 0.63843 0.65051 0.67158 0.90174 0.94188 0.95043 0.97106 0.97726 0.97871 0.98767 1.00002 1.00311 1.01440 1.02250 1.03636 1.04947 1.07063 1.08108 1.08818 1.09651 1.10872 1.11822 1.12005 1.14493 1.20085 1.23630 1.25797 1.26982 1.27486 1.28824 1.29414 1.29635 1.31252 1.31962 1.33517 1.34205 1.36528 1.38127 1.39736 1.41344 1.41737 1.43312 1.45045 1.46659 1.49052 1.54647 1.55759 1.60081 1.61097 1.61728 1.64385 1.66897 1.69075 1.72930 1.75666 1.76195 1.77723 1.81400 1.82397 2.01481 2.02365 2.02749 2.03119 2.03791 2.04701 2.26090 2.26601 2.28643 2.30579 2.32886 2.33559 2.38540 2.42191 2.55483 2.56220 2.58159 2.58959 2.59414 2.59902 2.69518 2.70723 2.72321 2.73825 2.74833 2.76659 2.79140 2.80166 3.07551 3.07955 3.08361 3.09052 3.09725 3.10311 3.10818 3.11655 3.12963 3.14579 3.14839 3.15671 3.17399 3.20703 3.28375 3.29799 3.30509 3.31128 3.32280 3.33645 3.36500 3.65414 3.66247 3.69974 3.71759 3.72875 3.73355 3.74441 3.88801 3.89453 3.89959 3.90830 3.91786 3.92762 3.94502 4.98576 4.98839 4.99317 5.00088 5.00609 5.03051 5.06437 5.35714 5.38669 5.38834 5.40613 5.41276 5.42241 5.47428 5.64468 5.64990 5.65522 5.65938 5.65995 5.68134 5.74689 49.85935 49.87496 49.89290 49.89559 49.91541 49.91752 49.94660 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 -0.756465 0.437619 0.331753 0.318661 -0.764210 0.320301 -0.818615 0.398576 0.437910 0.423729 -0.755532 0.436260 -0.751283 0.319028 0.428639 -0.752140 0.320440 0.422290 -0.733252 0.315250 0.421040 0.00000 0.6373 -3.7997 1.5754 4.1624 -45.7950 -48.2572 -40.0593 -0.9742 1.2272 -3.0547 -1.0911 -3.5534 4.6445 -0.9742 1.2272 -3.0547 -17.2906 -16.1520 -12.3490 10.1423 22.6078 14.8264 14.1862 -27.5997 29.2163 -1.5664 -1277.2802 -776.3786 -207.3177 -120.5365 -3.3333 5.5615 -14.7383 -21.4841 -18.2538 -275.5688 -201.1413 -146.1912 1.9753 43.3339 37.6433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3581904 RMSD=9.754e-10 PG=C01 [X(H14O7)] 0 -0.6588486298 0.8718871129 -1.5768676697 0 -0.7175147453 1.6627254827 -0.98786831 0 -1.1827711847 1.0825990914 -2.3598014924 0 3.2418476947 -1.2079737544 0.5148815789 0 0.3991477382 -2.5531609549 1.1768961999 0 0.2659174839 -3.4634457587 0.8856022862 0 -1.6775761128 -0.9192742205 0.3397082576 0 -1.3311491324 -0.3839691545 -0.4020522976 0 1.2176304091 -2.2522513725 0.7175062283 0 -0.9372525206 -1.5071723161 0.6070784279 0 2.6589659936 -1.6684712245 -0.1010432051 0 2.4151551263 -0.9970730169 -0.780340365 0 1.9603380553 0.1592015312 -2.0221350381 0 2.0084206166 -0.2561467315 -2.8919480412 0 1.0180489622 0.4194702936 -1.9114783683 0 -1.8351988064 1.1306274316 2.1454081994 0 -2.7646474797 1.2885288441 2.3513072899 0 -1.8294720512 0.3423532135 1.5497825418 0 -0.8640613776 2.8858681337 0.2582137091 0 0.0095828321 3.1842888362 0.5396744333 0 -1.2012118938 2.3314128855 0.9997464249 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:-.6588,.8719,-1.5769;-.7175,1.6627,-.9879;-1.1828,1.0826,-2.3598;3.2418,-1.208,.5149;.3991,-2.5532,1.1769;.2659,-3.4634,.8856;-1.6776,-.9193,.3397;-1.3311,-.384,-.4021;1.2176,-2.2523,.7175;-.9373,-1.5072,.6071;2.659,-1.6685,-.101;2.4152,-.9971,-.7803;1.9603,.1592,-2.0221;2.0084,-.2561,-2.8919;1.018,.4195,-1.9115;-1.8352,1.1306,2.1454;-2.7646,1.2885,2.3513;-1.8295,.3424,1.5498;-.8641,2.8859,.2582;.0096,3.1843,.5397;-1.2012,2.3314,.9997; 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/ CONF144 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 35 365.7790755723 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) -0.0154388744 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987819 0.000000 0.965339 1.560516 0.000000 4.890467 5.116221 5.752198 0.000000 4.520346 4.868967 5.313139 3.213835 0.000000 5.070903 5.545689 5.770431 3.752432 0.964998 0.000000 2.814130 3.057924 3.397011 4.931000 2.771868 3.247765 0.000000 1.846444 2.215556 2.450637 4.736249 3.192554 3.700250 0.978147 0.000000 4.306456 4.688297 5.133515 2.286707 0.985647 1.549518 3.209639 3.352636 0.000000 3.241458 3.555333 3.945830 4.190811 1.790182 2.313482 0.982441 1.560476 2.282730 0.000000 4.431633 4.825345 5.237301 0.964973 2.742733 3.149934 4.422800 4.202567 1.757348 3.668820 0.000000 3.684694 4.114756 4.445763 1.550967 3.211926 3.671183 4.243938 3.814943 2.291960 3.663846 0.985730 0.000000 2.750695 3.240554 3.293299 3.154027 4.475268 4.944651 4.469433 3.708583 3.724561 4.252716 2.742091 1.756668 0.000000 3.180601 3.839051 3.501303 3.746172 4.941814 5.252901 4.946707 4.167571 4.199755 4.741861 3.194843 2.274487 0.965091 0.000000 1.768794 2.326139 2.341867 3.671659 4.331008 4.844213 3.758520 2.905618 3.753597 3.725357 3.213998 2.288662 0.983816 1.548746 0.000000 3.912299 3.368942 4.552459 5.822720 4.415950 5.206468 2.736329 3.006264 4.775200 3.182884 5.751436 5.581453 5.719981 6.486256 5.010499 0.000000 4.476443 3.934574 4.973860 6.758918 5.113455 5.823562 3.178466 3.526068 5.573596 3.767977 6.646311 6.470050 6.536656 7.256716 5.765015 0.964988 0.000000 3.380341 3.069121 4.031257 5.403038 3.672845 4.394986 1.754724 2.141385 4.087724 2.259533 5.187940 5.023982 5.211027 5.900559 4.482706 0.988018 1.553140 0.000000 2.732353 1.752220 3.194896 5.803784 5.658861 6.479526 3.891986 3.368376 5.562793 4.407479 5.769124 5.187397 4.540037 5.295935 3.785898 2.754175 3.247270 3.011584 0.000000 3.205270 2.275349 3.774357 5.453450 5.785857 6.661663 4.441365 3.926433 5.571981 4.786528 5.565881 5.001300 4.418084 5.254330 3.830062 3.193607 3.817365 3.532568 0.965158 0.000000 3.010534 2.152143 3.584193 5.701152 5.143111 5.978786 3.351051 3.058631 5.190418 3.867635 5.666726 5.227393 4.883203 5.669435 4.129876 1.776616 2.314877 2.157223 0.985374 1.550834 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:-.6387,-1.4603,1.0868;-1.3525,-1.5176,.4064;-.947,-1.9775,1.8414;2.9525,.0573,-1.8656;1.659,2.2915,.0486;2.2394,2.6971,.7042;-.6709,1.3506,1.2187;-.5882,.377,1.2638;2.1574,1.5115,-.2901;.1712,1.6673,.8242;3.002,.0974,-.9027;2.5616,-.7252,-.5848;1.7971,-2.1816,.0318;2.3281,-2.5549,.746;.9309,-1.9597,.4422;-2.5968,1.4018,-.7245;-3.4108,1.7511,-.3418;-1.9204,1.47,-.0075;-2.5821,-1.3503,-.8308;-2.2333,-1.6209,-1.689;-2.6455,-.3679,-.8735; 1.2266142 0.8149042 0.5930411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.62D-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 -535.363694199366 -535.377078316775 -0.013384117409 -535.377138374771 -0.000060057996 -535.377150019209 -0.000011644438 -535.377156669785 -0.000006650576 -535.377156716216 -0.000000046430 -535.377156721801 -0.000000005586 -535.377156722166 -0.000000000364 -535.377156722 8 5.334685323811e+02 -1.998062575933e+03 5.634438132983e+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. PT450.500S Mon Apr 24 19:23:16 2023 -19.12998 -19.12423 -19.12375 -19.12234 -19.12124 -19.12084 -19.11099 -1.02585 -1.01756 -1.01369 -1.00763 -1.00451 -0.99785 -0.98949 -0.54096 -0.53330 -0.53021 -0.52943 -0.52830 -0.52546 -0.52162 -0.43462 -0.42823 -0.41097 -0.40116 -0.39102 -0.38326 -0.36954 -0.33130 -0.32531 -0.32352 -0.32266 -0.32246 -0.32121 -0.31435 0.00575 0.03741 0.04603 0.06390 0.07316 0.08773 0.10114 0.10865 0.11485 0.13057 0.13357 0.13776 0.14620 0.15098 0.15863 0.17307 0.17718 0.18343 0.18781 0.19260 0.19897 0.20682 0.21653 0.22058 0.23047 0.24065 0.24889 0.25744 0.26458 0.26605 0.27470 0.27607 0.28981 0.30089 0.30263 0.31683 0.33891 0.34414 0.35710 0.36877 0.38301 0.45037 0.45938 0.47448 0.48389 0.49902 0.50937 0.51033 0.52739 0.54498 0.54803 0.55492 0.56933 0.57489 0.57780 0.58879 0.59310 0.61620 0.63468 0.64693 0.66281 0.68384 0.69930 0.70609 0.72542 0.73651 0.74115 0.76449 0.77547 0.78688 0.79398 0.80069 0.80374 0.81938 0.83187 0.84028 0.84708 0.85508 0.87403 0.87596 0.88506 0.89219 0.89764 0.91972 0.93082 0.93502 0.95214 0.96032 0.97307 0.98506 0.99392 1.01400 1.02165 1.02701 1.03348 1.03808 1.04833 1.05681 1.06666 1.07887 1.08893 1.09494 1.10319 1.11401 1.12136 1.12424 1.13711 1.14476 1.16115 1.17085 1.18018 1.19075 1.20430 1.21540 1.22748 1.23111 1.25132 1.26978 1.28640 1.29578 1.31562 1.32578 1.33230 1.33899 1.36633 1.40630 1.42362 1.45037 1.46471 1.51639 1.52788 1.53469 1.54328 1.54918 1.56135 1.56511 1.57659 1.59011 1.60246 1.60820 1.61793 1.64679 1.67401 1.68751 1.75103 1.76068 1.76702 1.82419 1.84069 1.87133 1.90100 1.94001 2.04732 2.17622 2.18204 2.19429 2.19731 2.21327 2.24003 2.24439 2.36506 2.67952 2.69745 2.71939 2.73985 2.74582 2.75112 2.76537 2.77780 2.79148 2.80955 2.81854 2.85691 2.88493 2.94312 3.05372 3.09230 3.10798 3.13613 3.13905 3.15645 3.16637 3.18401 3.19477 3.24287 3.24723 3.26076 3.26681 3.29698 3.30429 3.31595 3.32579 3.35146 3.37861 3.40042 3.41186 3.41795 3.43921 3.44221 3.45297 3.46299 3.48589 3.50014 3.52297 3.52552 3.54858 3.56209 3.57875 3.59300 3.63528 3.77255 3.77923 3.78254 3.78577 3.79291 3.85217 3.91618 4.00244 4.01691 4.01721 4.02516 4.03282 4.04926 4.13038 4.14186 4.19407 4.20274 4.21691 4.23850 4.24731 4.26343 4.28418 4.29392 4.29596 4.31047 4.32702 4.34984 4.40719 4.61316 4.63135 4.63502 4.64494 4.64954 4.66397 4.74691 4.83233 4.84151 4.84694 4.84832 4.85529 4.86636 4.89878 5.03303 5.05113 5.05558 5.06077 5.08233 5.11045 5.11278 5.12891 5.13680 5.14518 5.16475 5.18471 5.22604 5.25000 5.27221 5.27501 5.28111 5.28952 5.30710 5.32177 5.34716 5.35351 5.35654 5.37403 5.38165 5.39262 5.40715 5.42071 5.43145 5.44936 5.45370 5.46077 5.46697 5.48215 5.56631 5.57668 5.57864 5.58282 5.58463 5.58872 5.60298 5.61159 5.64548 5.65142 5.68855 5.69282 5.70706 5.71220 5.74079 5.77186 5.78212 5.78912 5.84570 5.90910 5.91571 5.93330 6.90725 6.92412 6.96304 6.97004 6.97508 6.98806 6.99615 7.00289 7.00576 7.01669 7.04702 7.07234 7.08686 7.14473 14.36605 14.37432 14.37728 14.38505 14.38738 14.39156 14.39396 14.39446 14.40024 14.40316 14.40575 14.41102 14.41979 14.42881 14.43581 14.44336 14.45235 14.45336 14.46252 14.48781 14.49968 14.65573 14.66117 14.66425 14.67171 14.67427 14.68460 14.70405 15.05047 15.05756 15.06280 15.06363 15.06659 15.06818 15.07525 49.99645 50.00098 50.00487 50.00776 50.01556 50.02535 50.07379 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 -0.786965 0.503868 0.293634 0.298346 -0.808358 0.300639 -0.927533 0.459913 0.502387 0.477463 -0.799082 0.501418 -0.813911 0.301175 0.506100 -0.813995 0.296664 0.511316 -0.784228 0.290335 0.490815 -0.00000 0.5837 -3.6842 1.4924 4.0176 -45.2686 -47.6023 -39.8116 -0.8933 1.1501 -2.9785 -1.0411 -3.3748 4.4159 -0.8933 1.1501 -2.9785 -16.9172 -15.2954 -12.0584 9.5835 21.6609 14.3460 13.6114 -26.7621 28.3806 -1.3794 -1264.2322 -771.1001 -205.8566 -116.6258 -2.9027 6.2591 -13.3534 -21.6449 -18.0883 -273.3853 -200.8352 -144.4764 1.4924 42.5858 36.2261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3771567 RMSD=7.954e-09 Dipole=0.2644018,0.5091878,-1.4728541 Quadrupole=-0.7143897,-1.9760359,2.6904257,-0.2042646,1.939881,2.2980873 PG=C01 [X(H14O7)] 0 -0.6588486298 0.8718871129 -1.5768676697 0 -0.7175147453 1.6627254827 -0.98786831 0 -1.1827711847 1.0825990914 -2.3598014924 0 3.2418476947 -1.2079737544 0.5148815789 0 0.3991477382 -2.5531609549 1.1768961999 0 0.2659174839 -3.4634457587 0.8856022862 0 -1.6775761128 -0.9192742205 0.3397082576 0 -1.3311491324 -0.3839691545 -0.4020522976 0 1.2176304091 -2.2522513725 0.7175062283 0 -0.9372525206 -1.5071723161 0.6070784279 0 2.6589659936 -1.6684712245 -0.1010432051 0 2.4151551263 -0.9970730169 -0.780340365 0 1.9603380553 0.1592015312 -2.0221350381 0 2.0084206166 -0.2561467315 -2.8919480412 0 1.0180489622 0.4194702936 -1.9114783683 0 -1.8351988064 1.1306274316 2.1454081994 0 -2.7646474797 1.2885288441 2.3513072899 0 -1.8294720512 0.3423532135 1.5497825418 0 -0.8640613776 2.8858681337 0.2582137091 0 0.0095828321 3.1842888362 0.5396744333 0 -1.2012118938 2.3314128855 0.9997464249