Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 6Agua-solo CONF34 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0687,-1.9807,.2216;.5088,-1.6294,-.5754;.4228,-1.4302,.9533;-1.2864,.6786,-.8544;.7482,-1.1351,-2.8185;-2.4354,-.2153,.7377;.7573,2.0996,1.0077;.2554,1.8839,.1938;1.0246,-.3303,2.2037;.9395,.5568,1.7853;.1333,2.5819,1.5587;1.9706,-.504,2.215;1.149,-.6895,-2.0661;.5608,.0699,-1.8906;-.6055,1.2933,-1.2211;-1.077,1.9099,-1.79;-2.2246,-.5681,-.1327;-1.4567,-1.1673,.0242; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212892/Gau-28105.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212892/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF34 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 18 13 9 15 17 13 17 8 10 11 15 10 12 14 15 16 18 0.9759 0.9816 1.7399 1.8749 1.7708 0.9879 1.7191 0.9619 0.9625 0.9803 1.7373 0.9621 1.7583 0.9844 0.9618 0.9764 1.818 0.9624 0.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 10 3 3 10 2 2 5 4 4 4 8 8 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 10 11 11 10 12 12 5 14 14 8 14 16 14 16 16 6 18 18 104.1369 97.7213 97.9682 103.2954 104.6961 104.8872 103.3159 103.3205 104.6366 104.3253 92.3703 104.474 104.3464 99.2191 106.2846 102.0216 120.0214 121.851 103.4923 94.7262 104.436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 15 7 7 13 1 1 1 15 7 7 13 1 2 3 4 8 10 14 18 2 3 4 8 10 14 18 13 9 17 15 9 15 17 13 9 17 15 9 15 17 4 4 2 1 2 1 7 4 4 2 1 2 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.7545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8032 169.8763 173.106 178.348 167.5721 171.105 178.6588 180.9411 177.1165 180.6858 180.832 177.9294 175.0963 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 2 2 18 18 3 3 18 18 2 2 3 3 8 8 11 11 10 10 10 11 11 11 2 2 2 5 5 5 8 8 14 14 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 10 12 10 12 5 14 5 14 4 6 4 6 3 12 3 12 4 14 16 4 14 16 4 8 16 4 8 16 6 18 6 18 6 18 44.9364 -63.6123 -54.382 -162.9307 -173.7997 -69.1154 -75.2841 29.4002 -31.6669 -135.1911 73.1857 -30.3385 8.585 116.2302 117.8233 -134.5316 44.9525 -57.1106 164.1521 -63.6954 -165.7585 55.5042 -32.7831 72.981 -147.8672 70.4565 176.2206 -44.6276 33.4773 -71.6577 136.6221 31.4871 -96.3086 158.5564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 296.5152107465 18 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= 204 RedAO= T EigKep= 2.89D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00164 0.00193 0.00242 0.00344 0.00475 0.00644 0.00728 0.00863 0.01140 0.01193 0.01353 0.01674 0.01826 0.02707 0.03084 0.03998 0.04270 0.04683 0.04821 0.05087 0.05256 0.05558 0.05961 0.06215 0.06504 0.06564 0.07138 0.07236 0.07686 0.07816 0.08094 0.09026 0.09433 0.09853 0.11572 0.46586 0.47632 0.48459 0.49136 0.49904 0.51038 0.52072 0.55012 0.55049 0.55218 0.55570 0.56818 -2.84886013e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.85104 1.85584 3.35792 3.50356 3.41108 1.86435 3.33947 1.82367 1.82421 1.85637 3.35583 1.82370 3.36865 1.86089 1.82356 1.85312 3.42788 1.82352 1.86569 1.82001 1.71253 1.73335 1.85769 1.83555 1.92163 1.77138 1.92487 1.83579 1.93057 1.63824 1.83378 1.86878 1.77013 1.86240 1.65675 2.12928 2.13429 1.92654 1.65975 1.83469 2.97014 3.02838 2.90819 3.01489 3.07902 2.92259 3.02698 3.08443 3.13069 3.09128 3.17911 3.18095 3.07004 3.02343 0.66931 -1.26448 -1.07051 -3.00430 3.11466 -1.31017 -1.42219 0.43617 -0.53601 -2.47705 1.30244 -0.63859 0.33168 2.33175 2.30281 -1.98030 0.67852 -1.11418 2.84617 -1.35562 3.13486 0.81203 -0.53640 1.34283 -2.60116 1.39126 -3.01269 -0.67350 0.73486 -1.12209 2.41104 0.55409 -1.62675 2.79949 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00010 -0.00000 0.00206 -0.00208 -0.00041 0.00021 -0.00240 -0.00001 -0.00001 0.00004 0.00080 0.00001 -0.00047 -0.00004 -0.00001 0.00010 -0.00069 -0.00000 -0.00013 -0.00022 -0.00203 -0.00238 -0.00115 -0.00008 -0.00269 0.00280 0.00245 0.00024 0.00308 0.00199 0.00010 0.00082 -0.00205 0.00014 -0.00115 0.00220 -0.00054 0.00180 0.00258 0.00010 0.00022 -0.00006 0.00072 0.00005 -0.00087 0.00028 -0.00152 -0.00065 0.00016 0.00056 -0.00024 0.00144 -0.00004 -0.00028 -0.00535 -0.00790 -0.00259 -0.00515 0.00129 0.00272 -0.00158 -0.00015 -0.00015 -0.00269 -0.00116 -0.00370 0.00366 0.00768 0.00149 0.00551 -0.00355 -0.00115 -0.00084 0.00015 0.00255 0.00286 0.00105 0.00151 0.00311 0.00520 0.00567 0.00726 0.00219 0.00066 0.00069 -0.00085 -0.00140 -0.00293 -0.00008 0.00000 -0.00197 0.00199 0.00047 -0.00016 0.00196 0.00001 0.00001 -0.00003 -0.00090 -0.00000 0.00055 0.00005 0.00001 -0.00010 0.00070 0.00000 0.00013 0.00013 0.00205 0.00230 0.00131 0.00007 0.00309 -0.00241 -0.00244 -0.00024 -0.00329 -0.00204 -0.00011 -0.00121 0.00228 -0.00015 0.00100 -0.00247 0.00111 -0.00173 -0.00259 -0.00007 -0.00011 -0.00009 -0.00066 -0.00001 0.00054 -0.00024 0.00159 0.00052 0.00005 -0.00032 0.00004 -0.00130 0.00007 0.00027 0.00565 0.00804 0.00292 0.00531 -0.00158 -0.00303 0.00122 -0.00023 0.00037 0.00281 0.00131 0.00375 -0.00430 -0.00818 -0.00189 -0.00578 0.00405 0.00148 0.00065 -0.00014 -0.00271 -0.00354 -0.00045 -0.00132 -0.00301 -0.00484 -0.00570 -0.00740 -0.00237 -0.00091 -0.00099 0.00047 0.00186 0.00333 0.00002 -0.00000 0.00009 -0.00009 0.00006 0.00004 -0.00044 0.00001 0.00000 0.00001 -0.00011 0.00000 0.00008 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00008 0.00002 -0.00008 0.00017 -0.00000 0.00040 0.00039 0.00001 0.00001 -0.00021 -0.00005 -0.00000 -0.00039 0.00024 -0.00001 -0.00014 -0.00027 0.00057 0.00008 -0.00000 0.00004 0.00011 -0.00015 0.00007 0.00004 -0.00032 0.00004 0.00007 -0.00013 0.00021 0.00024 -0.00019 0.00015 0.00003 -0.00002 0.00030 0.00013 0.00033 0.00016 -0.00029 -0.00032 -0.00036 -0.00038 0.00022 0.00013 0.00014 0.00004 -0.00063 -0.00050 -0.00041 -0.00028 0.00050 0.00033 -0.00019 0.00001 -0.00016 -0.00068 0.00059 0.00020 0.00009 0.00036 -0.00004 -0.00014 -0.00018 -0.00025 -0.00030 -0.00037 0.00046 0.00039 1.85106 1.85584 3.35800 3.50347 3.41114 1.86440 3.33903 1.82367 1.82422 1.85638 3.35572 1.82370 3.36873 1.86090 1.82357 1.85311 3.42790 1.82352 1.86569 1.81993 1.71255 1.73327 1.85786 1.83554 1.92203 1.77177 1.92489 1.83579 1.93036 1.63819 1.83378 1.86839 1.77036 1.86240 1.65660 2.12901 2.13486 1.92661 1.65975 1.83473 2.97025 3.02823 2.90826 3.01493 3.07870 2.92263 3.02705 3.08429 3.13090 3.09152 3.17892 3.18110 3.07008 3.02342 0.66961 -1.26435 -1.07018 -3.00414 3.11437 -1.31049 -1.42255 0.43578 -0.53579 -2.47692 1.30258 -0.63855 0.33104 2.33125 2.30240 -1.98058 0.67902 -1.11386 2.84598 -1.35561 3.13470 0.81135 -0.53581 1.34302 -2.60107 1.39162 -3.01273 -0.67364 0.73468 -1.12234 2.41074 0.55372 -1.62629 2.79988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000971 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.418146e-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 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 18 13 9 15 17 13 17 8 10 11 15 10 12 14 15 16 18 0.9795 0.9821 1.7769 1.854 1.8051 0.9866 1.7672 0.965 0.9653 0.9823 1.7758 0.9651 1.7826 0.9847 0.965 0.9806 1.814 0.965 0.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 10 3 3 10 2 2 5 4 4 4 8 8 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 10 11 11 10 12 12 5 14 14 8 14 16 14 16 16 6 18 18 104.2788 98.1208 99.3134 106.4376 105.169 110.1012 101.4926 110.2871 105.1828 110.6134 93.864 105.0679 107.0734 101.421 106.7078 94.9246 121.9987 122.286 110.3825 95.0968 105.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 15 7 7 13 1 1 1 15 7 7 13 2 3 4 8 10 14 18 2 3 4 8 10 14 13 9 17 15 9 15 17 13 9 17 15 9 15 4 4 2 1 2 1 7 4 4 2 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5136 166.6271 172.7404 176.415 167.4522 173.4333 176.7246 179.3752 177.1174 182.1497 182.2552 175.9005 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 2 2 18 18 3 3 18 18 2 2 3 3 8 8 11 11 10 10 10 11 11 11 2 2 2 5 5 5 8 8 14 14 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 9 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 10 12 10 12 5 14 5 14 4 6 4 6 3 12 3 12 4 14 16 4 14 16 4 8 16 4 8 16 6 18 6 18 6 38.3488 -72.4496 -61.3354 -172.1338 178.4566 -75.0674 -81.4855 24.9904 -30.7114 -141.9245 74.6245 -36.5885 19.0037 133.5993 131.9414 -113.463 38.8763 -63.8381 163.0735 -77.6712 179.6144 46.5261 -30.7337 76.9385 -149.0357 79.7135 -172.6144 -38.5886 42.1043 -64.2908 138.1423 31.7472 -93.2061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0145841734 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0687,-1.9807,.2216;.5088,-1.6294,-.5754;.4228,-1.4302,.9533;-1.2864,.6786,-.8544;.7482,-1.1351,-2.8185;-2.4354,-.2153,.7377;.7573,2.0996,1.0077;.2554,1.8839,.1938;1.0246,-.3303,2.2037;.9395,.5568,1.7854;.1333,2.5819,1.5587;1.9706,-.5039,2.215;1.149,-.6895,-2.0661;.5608,.07,-1.8906;-.6055,1.2932,-1.2211;-1.077,1.9099,-1.79;-2.2246,-.5681,-.1327;-1.4567,-1.1673,.0242; 0.000000 0.975852 0.000000 0.981648 1.543974 0.000000 3.172660 2.937187 3.261267 0.000000 3.227834 2.309342 3.797249 3.359604 0.000000 3.107049 3.520238 3.113152 2.157259 4.860872 0.000000 4.211959 4.058699 3.546047 3.108619 5.010298 3.952822 0.000000 3.869165 3.605373 3.404147 2.220011 4.293115 3.455782 0.980312 0.000000 2.750648 3.110774 1.770775 3.963597 5.093731 3.759502 2.721366 3.087693 0.000000 3.105220 3.246234 2.215344 3.455113 4.908610 3.617154 1.737254 2.182285 0.984434 0.000000 4.754956 4.736098 4.067925 3.385463 5.775341 3.885417 0.962146 1.537954 3.113106 2.191494 0.000000 3.125890 3.345082 2.201280 4.628944 5.218055 4.655987 3.115721 3.567757 0.961848 1.540387 3.650902 0.000000 2.840336 1.874906 3.192547 3.044791 0.961928 4.575315 4.168970 3.539418 4.286606 4.053446 4.987269 4.363099 0.000000 2.984740 2.149448 3.218254 2.203731 1.532401 3.995819 3.543764 2.779967 4.139837 3.727342 4.288441 4.378635 0.976437 0.000000 3.640678 3.193768 3.633509 0.987907 3.206434 3.075861 2.734030 1.758313 4.125745 3.459481 3.151779 4.655355 2.779083 1.817966 0.000000 4.527212 4.063995 4.575045 1.560569 3.696086 3.570816 3.350812 2.389805 5.038276 4.322071 3.623581 5.581565 3.433309 2.465318 0.962399 0.000000 2.716698 2.965423 2.988515 1.719056 4.046334 0.962547 4.160390 3.502706 4.009054 3.867310 4.282889 4.807828 3.890192 3.354983 2.696415 3.194360 0.000000 1.739926 2.106151 2.112939 2.051370 3.597677 1.540611 4.067139 3.502794 3.406966 3.437444 4.351972 4.121343 3.374401 3.044234 2.886089 3.592281 0.986646 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5892,-1.9087,.0303;-.9763,-1.3535,-.6728;.3748,-1.733,-.0289;-.8857,1.1302,.8925;-2.6025,-.0943,-1.7229;-.2813,-.114,2.5479;1.9613,1.4249,-.3204;1.0128,1.6084,-.1541;2.0856,-1.2868,-.1273;2.06,-.3056,-.2027;2.4143,1.7522,.4628;2.344,-1.5911,-1.0023;-1.6475,-.0293,-1.8178;-1.3896,.6871,-1.2066;-.7192,1.7285,.1242;-1.1126,2.5767,.3525;-1.0928,-.1411,2.031;-.9427,-.8628,1.3751; 1.5585514 1.3530359 1.1890860 -19.13019 -19.12421 -19.12337 -19.12297 -19.12084 -19.11121 -1.03033 -1.01816 -1.01382 -1.01235 -1.00140 -0.99202 -0.54645 -0.53347 -0.52981 -0.52925 -0.52742 -0.52153 -0.42866 -0.42289 -0.40540 -0.39948 -0.39516 -0.38025 -0.32878 -0.32529 -0.32443 -0.32263 -0.31970 -0.31277 0.00866 0.05095 0.05726 0.06052 0.08684 0.10698 0.11557 0.12137 0.12344 0.14433 0.15210 0.15466 0.16764 0.17123 0.17636 0.18387 0.19207 0.20453 0.21723 0.21998 0.23122 0.23563 0.24863 0.26322 0.26655 0.26883 0.27413 0.28195 0.29234 0.29610 0.34295 0.37043 0.39230 0.40365 0.44589 0.46878 0.50093 0.51566 0.51751 0.53448 0.54637 0.56834 0.58710 0.59612 0.61458 0.63561 0.65044 0.65813 0.91816 0.94147 0.94457 0.95923 0.99108 1.00160 1.01293 1.02473 1.02965 1.04362 1.05304 1.06581 1.07729 1.08452 1.08918 1.09900 1.11847 1.12803 1.20756 1.23162 1.25203 1.27959 1.28315 1.30279 1.31103 1.31803 1.34011 1.36006 1.37869 1.40536 1.41290 1.42149 1.43914 1.47669 1.49220 1.52567 1.56925 1.58682 1.61527 1.61926 1.64096 1.68181 1.70460 1.72337 1.75441 1.76766 1.80895 1.81540 2.01538 2.02003 2.03546 2.04724 2.06552 2.25893 2.29724 2.32179 2.32968 2.35454 2.39610 2.45036 2.57089 2.59114 2.61970 2.63969 2.65141 2.69785 2.72414 2.73254 2.75249 2.76589 2.80858 2.83390 3.06808 3.07739 3.08819 3.09450 3.10464 3.11722 3.13349 3.13792 3.15601 3.17523 3.19062 3.21277 3.28992 3.30391 3.32106 3.34024 3.34375 3.36424 3.68292 3.68928 3.71403 3.72347 3.74883 3.76423 3.89881 3.90569 3.91385 3.92414 3.93386 3.95034 4.99384 5.00785 5.01126 5.02990 5.04101 5.05710 5.35526 5.38792 5.40925 5.41367 5.46161 5.47290 5.64980 5.66164 5.66909 5.67988 5.69045 5.75144 49.87634 49.87833 49.89776 49.92051 49.93311 49.97417 1-A. 0.0138 5.2301 1.8259 5.5397 -36.8578 -41.4008 -44.1341 -4.6307 5.3487 8.7100 3.9398 -0.6032 -3.3366 -4.6307 5.3487 8.7100 -20.2946 46.9373 18.3876 -1.8260 11.1796 -17.2061 19.4086 -1.3790 4.8942 12.2422 -507.8732 -453.6840 -377.8572 11.4966 51.2866 -48.5830 36.1372 15.9393 13.0276 -160.7506 -158.6539 -131.1046 46.5148 -1.4726 -10.9822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0825,-1.986,.2064;.512,-1.6024,-.586;.4496,-1.468,.9556;-1.3999,.698,-.8746;.9054,-1.0024,-2.8473;-2.6194,-.3715,.7416;.8802,2.0299,.8915;.2869,1.8517,.1291;1.0107,-.3592,2.2649;.9946,.5114,1.805;.4234,2.6989,1.4159;1.9404,-.5219,2.4656;1.1553,-.5998,-2.0066;.5117,.1275,-1.871;-.7148,1.3061,-1.2408;-1.1755,1.9282,-1.8171;-2.2939,-.6317,-.1291;-1.4958,-1.1849,.049; 0.000000 0.979530 0.000000 0.982069 1.548696 0.000000 3.251172 3.005135 3.385580 0.000000 3.312076 2.372435 3.858336 3.478155 0.000000 3.192672 3.617068 3.266038 2.289771 5.069745 0.000000 4.151293 3.938555 3.524880 3.176785 4.813932 4.246959 0.000000 3.843880 3.534487 3.424860 2.276779 4.169768 3.710048 0.982346 0.000000 2.783025 3.149854 1.805067 4.096951 5.153577 3.936727 2.758857 3.158084 0.000000 3.102310 3.227658 2.221776 3.598431 4.893209 3.869256 1.775827 2.259611 0.984740 0.000000 4.850517 4.745196 4.192317 3.546055 5.666330 4.375010 0.965060 1.546764 3.227655 2.294098 0.000000 3.270960 3.538314 2.323224 4.878808 5.434034 4.877147 3.180194 3.718474 0.964989 1.548762 3.711712 0.000000 2.823114 1.854004 3.166474 3.081390 0.965043 4.674719 3.922991 3.365235 4.280722 3.973535 4.809470 4.541239 0.000000 2.994459 2.154993 3.246412 2.229913 1.544335 4.108310 3.374308 2.650156 4.194203 3.727382 4.174160 4.611795 0.980627 0.000000 3.683520 3.223906 3.725054 0.986574 3.245782 3.220555 2.759464 1.782614 4.247433 3.581997 3.208382 4.912157 2.777808 1.813958 0.000000 4.582301 4.102201 4.675730 1.565847 3.738904 3.730979 3.401810 2.435549 5.164644 4.453726 3.688183 5.835444 3.443657 2.468106 0.964966 0.000000 2.755693 3.003979 3.066423 1.767171 4.214376 0.965333 4.266215 3.590848 4.089687 3.982641 4.567664 4.967269 3.927150 3.388422 2.735755 3.263835 0.000000 1.776932 2.146791 2.164895 2.099431 3.766633 1.550414 4.085365 3.522104 3.445890 3.487527 4.542652 4.252859 3.405305 3.072248 2.911845 3.643614 0.987281 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2594,-1.9542,-.305;-.6505,-1.3407,-.9608;.675,-1.6623,-.2274;-1.2107,.8684,.998;-2.2648,-.0949,-2.1735;-.6386,-.671,2.5937;1.6621,1.7174,-.0595;.6957,1.7454,.1147;2.3206,-.9607,.0136;2.1297,.0046,-.0238;2.0658,2.1869,.6807;2.876,-1.1385,-.7553;-1.3332,.0555,-1.9717;-1.3336,.6866,-1.2211;-1.066,1.5828,.3332;-1.6189,2.327,.6008;-1.2999,-.6542,1.8906;-.9182,-1.2039,1.1648; 1.5187155 1.3427275 1.1794655 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 5.41460941e-03 2.05767657e+00 7.18360278e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001347419 -0.002955753 0.000160394 0.001331057 0.000525847 -0.002291336 0.000766122 0.000859785 0.001491446 -0.001068457 -0.000642557 -0.000147032 -0.000682365 -0.001821366 -0.002972520 -0.001878522 0.000807692 0.002698623 0.002561254 -0.000198558 0.000782719 -0.001314546 -0.000452241 -0.002811458 -0.002011011 -0.001689687 0.001213946 0.000016263 0.001599806 -0.000637630 -0.001619578 0.002288237 0.001987818 0.003388907 -0.000766046 0.000935566 0.002637280 -0.001326181 0.001763594 -0.001941034 0.003102208 0.000936185 0.002194218 -0.000295072 0.000143705 -0.000878798 0.002048753 -0.001800369 -0.001666231 -0.000006651 -0.001757886 0.001512862 -0.001078216 0.000304234 0.003388907 0.001660358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877976463153 -458.877989728073 -0.000013264920 -458.877989475356 0.000000252717 -458.877990013873 -0.000000538517 -458.877990016374 -0.000000002501 -458.877990016457 -0.000000000083 -458.877990016520 -0.000000000063 -458.877990017 7 4.572893664738e+02 -1.673525483361e+03 4.632295081460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT10334.900S Fri Sep 30 02:49:29 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.794588 0.385782 0.417549 0.422150 0.314165 0.312001 -0.740235 0.430323 -0.750741 0.428056 0.315727 0.314244 -0.722400 0.401575 -0.760045 0.340882 -0.720705 0.406261 -0.00000 -19.13196 -19.12453 -19.12355 -19.12335 -19.12198 -19.11137 -1.02797 -1.01577 -1.01223 -1.01035 -1.00126 -0.99129 -0.54745 -0.53408 -0.53074 -0.52832 -0.52638 -0.51961 -0.42799 -0.42267 -0.40365 -0.39713 -0.39257 -0.37664 -0.33004 -0.32498 -0.32480 -0.32227 -0.32023 -0.31299 0.00885 0.05021 0.05760 0.05783 0.08634 0.10564 0.11617 0.12073 0.12275 0.14366 0.15187 0.15630 0.16505 0.16933 0.17378 0.18134 0.19176 0.20327 0.21231 0.22161 0.22949 0.23474 0.25137 0.25641 0.26180 0.26875 0.27756 0.28355 0.28728 0.31043 0.32282 0.36163 0.37057 0.38414 0.43797 0.46461 0.49564 0.51389 0.52028 0.52823 0.54453 0.56978 0.57572 0.59121 0.61133 0.61992 0.64031 0.65390 0.92265 0.92796 0.95290 0.96633 1.00178 1.00749 1.02038 1.02738 1.03609 1.04314 1.05188 1.06349 1.07279 1.07839 1.08125 1.08990 1.11028 1.11812 1.22297 1.23547 1.25186 1.27751 1.28486 1.29686 1.30132 1.30769 1.33013 1.34076 1.36914 1.39363 1.40789 1.41481 1.42849 1.46436 1.48179 1.53575 1.58128 1.58237 1.59805 1.62118 1.63468 1.68393 1.69627 1.71724 1.73959 1.76355 1.80822 1.81828 2.01662 2.02097 2.03469 2.04240 2.06177 2.24312 2.28406 2.29082 2.30978 2.32405 2.37853 2.42676 2.55170 2.56931 2.58608 2.59609 2.60861 2.68782 2.70168 2.71498 2.73029 2.75082 2.77970 2.82461 3.06549 3.07389 3.08188 3.09155 3.10150 3.11609 3.13173 3.13950 3.14981 3.17006 3.18178 3.20279 3.28683 3.29755 3.31779 3.32822 3.33590 3.35785 3.68453 3.69165 3.70591 3.71067 3.74163 3.75164 3.88367 3.89999 3.91243 3.91976 3.92756 3.94087 4.99058 4.99565 5.00097 5.01941 5.02775 5.05028 5.34238 5.37736 5.39799 5.40634 5.45665 5.46429 5.63673 5.64664 5.65763 5.67242 5.69019 5.73554 49.86951 49.87231 49.88888 49.90996 49.92730 49.95851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.788588 0.388083 0.410134 0.409820 0.320520 0.314675 -0.739160 0.420052 -0.747616 0.420106 0.320976 0.319962 -0.730367 0.403267 -0.746319 0.346518 -0.720507 0.398443 -0.00000 -2.73368925e-01 2.06859593e+00 9.00640513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6948 5.2578 2.2892 5.7765 -33.2461 -43.0276 -39.7019 -5.4658 4.0243 8.0568 5.4124 -4.3690 -1.0434 -5.4658 4.0243 8.0568 -3.6346 46.8984 23.4616 -2.8194 14.6654 -28.6261 4.1840 -0.3494 14.7932 6.1920 -489.8819 -486.9761 -343.1697 -19.9613 24.8855 -34.0114 30.4708 23.5284 9.7398 -143.0211 -136.4966 -135.0309 55.9196 5.3459 -6.9992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.87799 3.569E-9 8.269E-6 -2.7653934,-2.5018034,5.2671968,-6.845236,2.2436795,1.5174143 C01 [X(H12O6)] -0.8453907 2.0605627 -0.452072 -0.000003693 -0.000011604 -0.000000951 0.000004479 0.000004735 -0.000008167 0.000003780 -0.000001455 -0.000002699 -0.000008725 -0.000002335 0.000007761 0.000003867 0.000001875 -0.000001375 -0.000006123 0.000001594 -0.000005124 0.000000103 -0.000004894 0.000015550 -0.000004800 -0.000002655 -0.000001548 -0.000015385 -0.000003421 -0.000000225 -0.000001369 0.000000530 0.000006376 -0.000003024 0.000000713 0.000006526 -0.000001420 -0.000009523 0.000002883 0.000015663 0.000000629 0.000004333 -0.000004318 0.000018515 0.000010320 0.000018710 -0.000005862 -0.000025686 -0.000000695 0.000013789 0.000009235 0.000010254 0.000005261 -0.000011529 -0.000007303 -0.000005890 -0.000005682 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0825,-1.986,.2064;.512,-1.6024,-.586;.4496,-1.468,.9556;-1.3999,.698,-.8746;.9054,-1.0024,-2.8473;-2.6194,-.3715,.7416;.8802,2.0299,.8915;.2869,1.8517,.1291;1.0107,-.3592,2.2649;.9946,.5114,1.805;.4234,2.6989,1.4159;1.9404,-.5219,2.4656;1.1553,-.5998,-2.0066;.5117,.1275,-1.871;-.7148,1.3061,-1.2408;-1.1755,1.9282,-1.8171;-2.2939,-.6317,-.1291;-1.4958,-1.1849,.049; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 6Agua-solo CONF34 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0825,-1.986,.2064;.512,-1.6024,-.586;.4496,-1.468,.9556;-1.3999,.698,-.8746;.9054,-1.0024,-2.8473;-2.6194,-.3715,.7416;.8802,2.0299,.8915;.2869,1.8517,.1291;1.0107,-.3592,2.2649;.9946,.5114,1.805;.4234,2.6989,1.4159;1.9404,-.5219,2.4656;1.1553,-.5998,-2.0066;.5117,.1275,-1.871;-.7148,1.3061,-1.2408;-1.1755,1.9282,-1.8171;-2.2939,-.6317,-.1291;-1.4958,-1.1849,.049; Optimization 6Agua-solo CONF34 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 18 13 9 15 17 13 17 8 10 11 15 10 12 14 15 16 18 0.9795 0.9821 1.7769 1.854 1.8051 0.9866 1.7672 0.965 0.9653 0.9823 1.7758 0.9651 1.7826 0.9847 0.965 0.9806 1.814 0.965 0.9873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 10 3 3 10 2 2 5 4 4 4 8 8 14 4 4 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 10 11 11 10 12 12 5 14 14 8 14 16 14 16 16 6 18 18 104.2788 98.1208 99.3134 106.4376 105.169 110.1012 101.4926 110.2871 105.1828 110.6134 93.864 105.0679 107.0734 101.421 106.7078 94.9246 121.9987 122.286 110.3825 95.0968 105.1199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 15 7 7 13 1 1 1 15 7 7 13 1 2 3 4 8 10 14 18 2 3 4 8 10 14 18 13 9 17 15 9 15 17 13 9 17 15 9 15 17 4 4 2 1 2 1 7 4 4 2 1 2 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.1768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5136 166.6271 172.7404 176.415 167.4522 173.4333 176.7246 179.3752 177.1174 182.1497 182.2552 175.9005 173.23 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 2 2 18 18 3 3 18 18 2 2 3 3 8 8 11 11 10 10 10 11 11 11 2 2 2 5 5 5 8 8 14 14 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 10 12 10 12 5 14 5 14 4 6 4 6 3 12 3 12 4 14 16 4 14 16 4 8 16 4 8 16 6 18 6 18 6 18 38.3488 -72.4496 -61.3354 -172.1338 178.4566 -75.0674 -81.4855 24.9904 -30.7114 -141.9245 74.6245 -36.5885 19.0037 133.5993 131.9414 -113.463 38.8763 -63.8381 163.0735 -77.6712 179.6144 46.5261 -30.7337 76.9385 -149.0357 79.7135 -172.6144 -38.5886 42.1043 -64.2908 138.1423 31.7472 -93.2061 160.3988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00088 0.00116 0.00130 0.00187 0.00223 0.00281 0.00348 0.00462 0.00528 0.00569 0.00657 0.00869 0.00881 0.00960 0.01096 0.01152 0.01234 0.01295 0.01342 0.01426 0.01487 0.01531 0.01609 0.01680 0.01758 0.01802 0.01882 0.02031 0.02251 0.04517 0.05159 0.05545 0.06252 0.06457 0.06548 0.41989 0.42354 0.43722 0.44489 0.45230 0.46081 0.46680 0.52639 0.52699 0.52714 0.52716 0.52769 Angle between quadratic step and forces= 62.63 degrees. 1 2 0.00063658 0.00000077 0.00000098 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.85104 1.85584 3.35792 3.50356 3.41108 1.86435 3.33947 1.82367 1.82421 1.85637 3.35583 1.82370 3.36865 1.86089 1.82356 1.85312 3.42788 1.82352 1.86569 1.82001 1.71253 1.73335 1.85769 1.83555 1.92163 1.77138 1.92487 1.83579 1.93057 1.63824 1.83378 1.86878 1.77013 1.86240 1.65675 2.12928 2.13429 1.92654 1.65975 1.83469 2.97014 3.02838 2.90819 3.01489 3.07902 2.92259 3.02698 3.08443 3.13069 3.09128 3.17911 3.18095 3.07004 3.02343 0.66931 -1.26448 -1.07051 -3.00430 3.11466 -1.31017 -1.42219 0.43617 -0.53601 -2.47705 1.30244 -0.63859 0.33168 2.33175 2.30281 -1.98030 0.67852 -1.11418 2.84617 -1.35562 3.13486 0.81203 -0.53640 1.34283 -2.60116 1.39126 -3.01269 -0.67350 0.73486 -1.12209 2.41104 0.55409 -1.62675 2.79949 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00105 0.00034 -0.00004 -0.00089 0.00045 0.00002 -0.00067 -0.00166 0.00276 0.00012 0.00054 0.00004 0.00028 -0.00020 -0.00011 0.00034 -0.00029 -0.00012 -0.00036 0.00001 -0.00001 0.00037 -0.00011 0.00006 0.00013 -0.00015 -0.00061 -0.00045 -0.00032 -0.00017 -0.00014 -0.00014 -0.00053 -0.00053 0.00069 0.00045 0.00050 0.00027 0.00031 -0.00030 0.00068 0.00007 -0.00011 -0.00031 -0.00238 -0.00091 -0.00112 -0.00319 0.00092 -0.00007 -0.00102 -0.00012 -0.00110 -0.00206 0.00019 -0.00010 -0.00051 -0.00080 0.00301 0.00272 0.00003 0.00000 0.00053 -0.00009 0.00013 0.00005 -0.00038 0.00001 0.00001 0.00004 -0.00014 0.00000 0.00009 0.00001 0.00001 0.00002 -0.00057 0.00001 -0.00003 -0.00008 -0.00014 -0.00038 0.00026 0.00001 0.00055 0.00004 -0.00053 0.00001 -0.00105 0.00034 -0.00004 -0.00089 0.00045 0.00002 -0.00067 -0.00166 0.00276 0.00012 0.00054 0.00004 0.00028 -0.00020 -0.00011 0.00034 -0.00029 -0.00013 -0.00036 0.00001 -0.00001 0.00037 -0.00011 0.00006 0.00013 -0.00015 -0.00061 -0.00045 -0.00032 -0.00017 -0.00014 -0.00014 -0.00053 -0.00053 0.00069 0.00045 0.00050 0.00027 0.00031 -0.00030 0.00068 0.00007 -0.00011 -0.00031 -0.00238 -0.00091 -0.00112 -0.00318 0.00092 -0.00007 -0.00102 -0.00012 -0.00110 -0.00206 0.00019 -0.00010 -0.00051 -0.00080 0.00301 0.00272 1.85107 1.85584 3.35844 3.50347 3.41121 1.86441 3.33908 1.82368 1.82422 1.85641 3.35568 1.82370 3.36874 1.86090 1.82358 1.85314 3.42732 1.82353 1.86566 1.81993 1.71239 1.73297 1.85794 1.83555 1.92218 1.77142 1.92435 1.83579 1.92952 1.63857 1.83374 1.86789 1.77058 1.86242 1.65607 2.12762 2.13705 1.92666 1.66029 1.83473 2.97042 3.02818 2.90808 3.01523 3.07873 2.92247 3.02662 3.08444 3.13068 3.09165 3.17900 3.18102 3.07017 3.02328 0.66870 -1.26494 -1.07083 -3.00447 3.11452 -1.31031 -1.42272 0.43563 -0.53533 -2.47660 1.30295 -0.63832 0.33199 2.33145 2.30349 -1.98023 0.67841 -1.11449 2.84379 -1.35653 3.13375 0.80885 -0.53548 1.34276 -2.60218 1.39115 -3.01379 -0.67555 0.73505 -1.12219 2.41053 0.55329 -1.62374 2.80221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002387 0.000637 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.815763e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.1348448562 18 18 18 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) -0.0141589856 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979530 0.000000 0.982069 1.548696 0.000000 3.251172 3.005135 3.385580 0.000000 3.312076 2.372435 3.858336 3.478155 0.000000 3.192672 3.617068 3.266038 2.289771 5.069745 0.000000 4.151293 3.938555 3.524880 3.176785 4.813932 4.246959 0.000000 3.843880 3.534487 3.424860 2.276779 4.169768 3.710048 0.982346 0.000000 2.783025 3.149854 1.805067 4.096951 5.153577 3.936727 2.758857 3.158084 0.000000 3.102310 3.227658 2.221776 3.598431 4.893209 3.869256 1.775827 2.259611 0.984740 0.000000 4.850517 4.745196 4.192317 3.546055 5.666330 4.375010 0.965060 1.546764 3.227655 2.294098 0.000000 3.270960 3.538314 2.323224 4.878808 5.434034 4.877147 3.180194 3.718474 0.964989 1.548762 3.711712 0.000000 2.823114 1.854004 3.166474 3.081390 0.965043 4.674719 3.922991 3.365235 4.280722 3.973535 4.809470 4.541239 0.000000 2.994459 2.154993 3.246412 2.229913 1.544335 4.108310 3.374308 2.650156 4.194203 3.727382 4.174160 4.611795 0.980627 0.000000 3.683520 3.223906 3.725054 0.986574 3.245782 3.220555 2.759464 1.782614 4.247433 3.581997 3.208382 4.912157 2.777808 1.813958 0.000000 4.582301 4.102201 4.675730 1.565847 3.738904 3.730979 3.401810 2.435549 5.164644 4.453726 3.688183 5.835444 3.443657 2.468106 0.964966 0.000000 2.755693 3.003979 3.066423 1.767171 4.214376 0.965333 4.266215 3.590848 4.089687 3.982641 4.567664 4.967269 3.927150 3.388422 2.735755 3.263835 0.000000 1.776932 2.146791 2.164895 2.099431 3.766633 1.550414 4.085365 3.522104 3.445890 3.487527 4.542652 4.252859 3.405305 3.072248 2.911845 3.643614 0.987281 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2594,-1.9542,-.305;-.6505,-1.3407,-.9608;.675,-1.6623,-.2274;-1.2107,.8684,.998;-2.2648,-.0949,-2.1735;-.6386,-.671,2.5937;1.6621,1.7174,-.0595;.6957,1.7454,.1147;2.3206,-.9607,.0136;2.1297,.0046,-.0238;2.0658,2.1869,.6807;2.876,-1.1385,-.7553;-1.3332,.0555,-1.9717;-1.3336,.6866,-1.2211;-1.066,1.5828,.3332;-1.6189,2.327,.6008;-1.2999,-.6542,1.8906;-.9182,-1.2039,1.1648; 1.5187155 1.3427275 1.1794655 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= 204 RedAO= T EigKep= 3.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877990016532 -458.877990017 1 4.572893693851e+02 -1.673525483906e+03 4.632295057798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.51D+01 1.40D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 8.16D-01 1.57D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.39D-03 1.15D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.77D-05 5.88D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.53D-08 1.97D-05. 31 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.32D-11 6.42D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.87D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 304 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.410 -0.946 65.280 0.845 0.652 63.792 60.313 -1.166 60.072 0.928 1.243 59.482 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1456S Fri Sep 30 02:52:57 2022 -19.13196 -19.12453 -19.12355 -19.12335 -19.12198 -19.11137 -1.02797 -1.01577 -1.01223 -1.01035 -1.00126 -0.99129 -0.54745 -0.53408 -0.53074 -0.52832 -0.52638 -0.51961 -0.42799 -0.42267 -0.40365 -0.39713 -0.39257 -0.37664 -0.33004 -0.32498 -0.32480 -0.32227 -0.32023 -0.31299 0.00885 0.05021 0.05760 0.05783 0.08634 0.10564 0.11617 0.12073 0.12275 0.14366 0.15187 0.15630 0.16505 0.16933 0.17378 0.18134 0.19176 0.20327 0.21231 0.22161 0.22949 0.23474 0.25137 0.25641 0.26180 0.26875 0.27756 0.28355 0.28728 0.31043 0.32282 0.36163 0.37057 0.38414 0.43797 0.46461 0.49564 0.51389 0.52028 0.52823 0.54453 0.56978 0.57572 0.59121 0.61133 0.61992 0.64031 0.65390 0.92265 0.92796 0.95290 0.96633 1.00178 1.00749 1.02038 1.02738 1.03609 1.04314 1.05188 1.06349 1.07279 1.07839 1.08125 1.08990 1.11028 1.11812 1.22297 1.23547 1.25186 1.27751 1.28486 1.29686 1.30132 1.30769 1.33013 1.34076 1.36914 1.39363 1.40789 1.41481 1.42849 1.46436 1.48179 1.53575 1.58128 1.58237 1.59805 1.62118 1.63468 1.68393 1.69627 1.71724 1.73959 1.76355 1.80822 1.81828 2.01662 2.02097 2.03469 2.04240 2.06177 2.24312 2.28406 2.29082 2.30978 2.32405 2.37853 2.42676 2.55170 2.56931 2.58608 2.59609 2.60861 2.68782 2.70168 2.71498 2.73029 2.75082 2.77970 2.82461 3.06549 3.07389 3.08188 3.09155 3.10150 3.11609 3.13173 3.13950 3.14981 3.17006 3.18178 3.20279 3.28683 3.29755 3.31779 3.32822 3.33590 3.35785 3.68453 3.69165 3.70591 3.71067 3.74163 3.75164 3.88367 3.89999 3.91242 3.91976 3.92756 3.94087 4.99058 4.99565 5.00097 5.01941 5.02775 5.05028 5.34238 5.37736 5.39799 5.40634 5.45665 5.46429 5.63673 5.64664 5.65763 5.67242 5.69019 5.73554 49.86951 49.87231 49.88888 49.90996 49.92730 49.95851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.788588 0.388083 0.410134 0.409820 0.320520 0.314676 -0.739160 0.420052 -0.747616 0.420106 0.320976 0.319962 -0.730367 0.403268 -0.746319 0.346518 -0.720508 0.398443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.009629 0.001868 -0.007547 -0.006579 0.010018 -0.007389 0.00000 -2.73368745e-01 2.06859591e+00 9.00640816e-01 6.44099109e+01 -9.46483677e-01 6.52803125e+01 8.44637159e-01 6.51968440e-01 6.37923473e+01 -4.2974 -0.0010 -0.0009 0.0006 4.1472 13.1695 30.4435 40.3857 51.9078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7962 40.1331 51.8643 65.0901 87.6488 187.0488 192.7347 200.7582 204.2083 215.0285 223.0181 230.7677 244.1439 249.9869 261.9361 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0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.559620e+06 5.747893 13.235013 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6948 5.2578 2.2892 5.7765 -33.2461 -43.0276 -39.7019 -5.4658 4.0243 8.0568 5.4124 -4.3690 -1.0434 -5.4658 4.0243 8.0568 -3.6346 46.8984 23.4616 -2.8194 14.6654 -28.6261 4.1840 -0.3494 14.7932 6.1920 -489.8820 -486.9761 -343.1696 -19.9613 24.8855 -34.0114 30.4708 23.5284 9.7398 -143.0211 -136.4966 -135.0309 55.9196 5.3459 -6.9992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.87799 2.993E-9 8.27E-6 0.1454584 0.1609395 -458.7170505 -458.7161063 -458.7744506 -2.7653965,-2.5018035,5.2672,-6.8452366,2.2436778,1.5174128 C01 [X(H12O6)] -0.8453909 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EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0825,-1.986,.2064;.512,-1.6024,-.586;.4496,-1.468,.9556;-1.3999,.698,-.8746;.9054,-1.0024,-2.8473;-2.6194,-.3715,.7416;.8802,2.0299,.8915;.2869,1.8517,.1291;1.0107,-.3592,2.2649;.9946,.5114,1.805;.4234,2.6989,1.4159;1.9404,-.5219,2.4656;1.1553,-.5998,-2.0066;.5117,.1275,-1.871;-.7148,1.3061,-1.2408;-1.1755,1.9282,-1.8171;-2.2939,-.6317,-.1291;-1.4958,-1.1849,.049; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF34 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.1348448562 18 18 18 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) -0.0141589856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979530 0.000000 0.982069 1.548696 0.000000 3.251172 3.005135 3.385580 0.000000 3.312076 2.372435 3.858336 3.478155 0.000000 3.192672 3.617068 3.266038 2.289771 5.069745 0.000000 4.151293 3.938555 3.524880 3.176785 4.813932 4.246959 0.000000 3.843880 3.534487 3.424860 2.276779 4.169768 3.710048 0.982346 0.000000 2.783025 3.149854 1.805067 4.096951 5.153577 3.936727 2.758857 3.158084 0.000000 3.102310 3.227658 2.221776 3.598431 4.893209 3.869256 1.775827 2.259611 0.984740 0.000000 4.850517 4.745196 4.192317 3.546055 5.666330 4.375010 0.965060 1.546764 3.227655 2.294098 0.000000 3.270960 3.538314 2.323224 4.878808 5.434034 4.877147 3.180194 3.718474 0.964989 1.548762 3.711712 0.000000 2.823114 1.854004 3.166474 3.081390 0.965043 4.674719 3.922991 3.365235 4.280722 3.973535 4.809470 4.541239 0.000000 2.994459 2.154993 3.246412 2.229913 1.544335 4.108310 3.374308 2.650156 4.194203 3.727382 4.174160 4.611795 0.980627 0.000000 3.683520 3.223906 3.725054 0.986574 3.245782 3.220555 2.759464 1.782614 4.247433 3.581997 3.208382 4.912157 2.777808 1.813958 0.000000 4.582301 4.102201 4.675730 1.565847 3.738904 3.730979 3.401810 2.435549 5.164644 4.453726 3.688183 5.835444 3.443657 2.468106 0.964966 0.000000 2.755693 3.003979 3.066423 1.767171 4.214376 0.965333 4.266215 3.590848 4.089687 3.982641 4.567664 4.967269 3.927150 3.388422 2.735755 3.263835 0.000000 1.776932 2.146791 2.164895 2.099431 3.766633 1.550414 4.085365 3.522104 3.445890 3.487527 4.542652 4.252859 3.405305 3.072248 2.911845 3.643614 0.987281 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2594,-1.9542,-.305;-.6505,-1.3407,-.9608;.675,-1.6623,-.2274;-1.2107,.8684,.998;-2.2648,-.0949,-2.1735;-.6386,-.671,2.5937;1.6621,1.7174,-.0595;.6957,1.7454,.1147;2.3206,-.9607,.0136;2.1297,.0046,-.0238;2.0658,2.1869,.6807;2.876,-1.1385,-.7553;-1.3332,.0555,-1.9717;-1.3336,.6866,-1.2211;-1.066,1.5828,.3332;-1.6189,2.327,.6008;-1.2999,-.6542,1.8906;-.9182,-1.2039,1.1648; 1.5187155 1.3427275 1.1794655 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= 204 RedAO= T EigKep= 3.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877990016528 -458.877990017 1 4.572893649603e+02 -1.673525482274e+03 4.632295085726e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT64.800S Fri Sep 30 02:53:07 2022 -19.13196 -19.12453 -19.12355 -19.12335 -19.12198 -19.11137 -1.02797 -1.01577 -1.01223 -1.01035 -1.00126 -0.99129 -0.54745 -0.53408 -0.53074 -0.52832 -0.52638 -0.51961 -0.42799 -0.42267 -0.40365 -0.39713 -0.39257 -0.37664 -0.33004 -0.32498 -0.32480 -0.32227 -0.32023 -0.31299 0.00885 0.05021 0.05760 0.05783 0.08634 0.10564 0.11617 0.12073 0.12275 0.14366 0.15187 0.15630 0.16505 0.16933 0.17378 0.18134 0.19176 0.20327 0.21231 0.22161 0.22949 0.23474 0.25137 0.25641 0.26180 0.26875 0.27756 0.28355 0.28729 0.31043 0.32282 0.36163 0.37057 0.38414 0.43797 0.46461 0.49564 0.51389 0.52028 0.52823 0.54453 0.56978 0.57572 0.59121 0.61133 0.61992 0.64031 0.65390 0.92265 0.92796 0.95290 0.96633 1.00178 1.00749 1.02038 1.02738 1.03609 1.04314 1.05188 1.06349 1.07279 1.07839 1.08125 1.08990 1.11028 1.11812 1.22297 1.23547 1.25186 1.27751 1.28486 1.29686 1.30132 1.30769 1.33013 1.34076 1.36914 1.39363 1.40789 1.41481 1.42849 1.46436 1.48179 1.53575 1.58128 1.58237 1.59805 1.62118 1.63468 1.68393 1.69627 1.71724 1.73959 1.76355 1.80822 1.81828 2.01662 2.02097 2.03469 2.04240 2.06177 2.24312 2.28406 2.29082 2.30978 2.32405 2.37853 2.42676 2.55170 2.56931 2.58608 2.59609 2.60861 2.68782 2.70168 2.71498 2.73029 2.75082 2.77970 2.82461 3.06549 3.07389 3.08188 3.09155 3.10150 3.11609 3.13173 3.13950 3.14981 3.17006 3.18178 3.20279 3.28683 3.29755 3.31779 3.32822 3.33590 3.35785 3.68453 3.69165 3.70591 3.71067 3.74163 3.75164 3.88367 3.89999 3.91243 3.91976 3.92756 3.94087 4.99058 4.99565 5.00097 5.01941 5.02774 5.05028 5.34238 5.37736 5.39799 5.40634 5.45665 5.46429 5.63673 5.64664 5.65763 5.67242 5.69019 5.73554 49.86951 49.87231 49.88888 49.90996 49.92730 49.95851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.788587 0.388083 0.410134 0.409820 0.320520 0.314675 -0.739159 0.420052 -0.747616 0.420106 0.320976 0.319962 -0.730366 0.403267 -0.746319 0.346518 -0.720507 0.398443 -0.00000 -0.6948 5.2578 2.2892 5.7765 -33.2461 -43.0276 -39.7019 -5.4658 4.0243 8.0568 5.4124 -4.3690 -1.0434 -5.4658 4.0243 8.0568 -3.6346 46.8984 23.4616 -2.8194 14.6654 -28.6261 4.1840 -0.3494 14.7932 6.1920 -489.8819 -486.9761 -343.1697 -19.9613 24.8855 -34.0114 30.4708 23.5284 9.7399 -143.0211 -136.4966 -135.0310 55.9196 5.3459 -6.9992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.87799 RMSD=4.658e-09 Dipole=-0.8453906,2.0605626,-0.4520722 Quadrupole=-2.7653916,-2.5018038,5.2671954,-6.8452356,2.2436806,1.5174152 PG=C01 [X(H12O6)] 0 0.0824874724 -1.9859900758 0.2064252115 0 0.5119935775 -1.602409823 -0.5859575734 0 0.4496415162 -1.4679682932 0.9556314884 0 -1.3999453184 0.6980314046 -0.8745662876 0 0.9053584563 -1.0023920727 -2.8473043442 0 -2.6193942477 -0.3715093481 0.7416255797 0 0.8802237588 2.0299250944 0.8914610429 0 0.2869287238 1.8516700558 0.1290762789 0 1.0106636242 -0.3592081697 2.2648948956 0 0.9945849148 0.5113983778 1.8050042074 0 0.4233808934 2.6989182537 1.4159445196 0 1.9404320526 -0.5219012946 2.4655548737 0 1.1552667404 -0.5997825157 -2.0066150398 0 0.5116570471 0.1275401106 -1.870973681 0 -0.7148215585 1.3061388318 -1.2408160396 0 -1.1754762683 1.9281563538 -1.8170538036 0 -2.2938701584 -0.6316739009 -0.1291304456 0 -1.4957893243 -1.184894336 0.0490222428 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0825,-1.986,.2064;.512,-1.6024,-.586;.4496,-1.468,.9556;-1.3999,.698,-.8746;.9054,-1.0024,-2.8473;-2.6194,-.3715,.7416;.8802,2.0299,.8915;.2869,1.8517,.1291;1.0107,-.3592,2.2649;.9946,.5114,1.805;.4234,2.6989,1.4159;1.9404,-.5219,2.4656;1.1553,-.5998,-2.0066;.5117,.1275,-1.871;-.7148,1.3061,-1.2408;-1.1755,1.9282,-1.8171;-2.2939,-.6317,-.1291;-1.4958,-1.1849,.049; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF34 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.1348448562 18 18 18 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) -0.0141589856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979530 0.000000 0.982069 1.548696 0.000000 3.251172 3.005135 3.385580 0.000000 3.312076 2.372435 3.858336 3.478155 0.000000 3.192672 3.617068 3.266038 2.289771 5.069745 0.000000 4.151293 3.938555 3.524880 3.176785 4.813932 4.246959 0.000000 3.843880 3.534487 3.424860 2.276779 4.169768 3.710048 0.982346 0.000000 2.783025 3.149854 1.805067 4.096951 5.153577 3.936727 2.758857 3.158084 0.000000 3.102310 3.227658 2.221776 3.598431 4.893209 3.869256 1.775827 2.259611 0.984740 0.000000 4.850517 4.745196 4.192317 3.546055 5.666330 4.375010 0.965060 1.546764 3.227655 2.294098 0.000000 3.270960 3.538314 2.323224 4.878808 5.434034 4.877147 3.180194 3.718474 0.964989 1.548762 3.711712 0.000000 2.823114 1.854004 3.166474 3.081390 0.965043 4.674719 3.922991 3.365235 4.280722 3.973535 4.809470 4.541239 0.000000 2.994459 2.154993 3.246412 2.229913 1.544335 4.108310 3.374308 2.650156 4.194203 3.727382 4.174160 4.611795 0.980627 0.000000 3.683520 3.223906 3.725054 0.986574 3.245782 3.220555 2.759464 1.782614 4.247433 3.581997 3.208382 4.912157 2.777808 1.813958 0.000000 4.582301 4.102201 4.675730 1.565847 3.738904 3.730979 3.401810 2.435549 5.164644 4.453726 3.688183 5.835444 3.443657 2.468106 0.964966 0.000000 2.755693 3.003979 3.066423 1.767171 4.214376 0.965333 4.266215 3.590848 4.089687 3.982641 4.567664 4.967269 3.927150 3.388422 2.735755 3.263835 0.000000 1.776932 2.146791 2.164895 2.099431 3.766633 1.550414 4.085365 3.522104 3.445890 3.487527 4.542652 4.252859 3.405305 3.072248 2.911845 3.643614 0.987281 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2594,-1.9542,-.305;-.6505,-1.3407,-.9608;.675,-1.6623,-.2274;-1.2107,.8684,.998;-2.2648,-.0949,-2.1735;-.6386,-.671,2.5937;1.6621,1.7174,-.0595;.6957,1.7454,.1147;2.3206,-.9607,.0136;2.1297,.0046,-.0238;2.0658,2.1869,.6807;2.876,-1.1385,-.7553;-1.3332,.0555,-1.9717;-1.3336,.6866,-1.2211;-1.066,1.5828,.3332;-1.6189,2.327,.6008;-1.2999,-.6542,1.8906;-.9182,-1.2039,1.1648; 1.5187155 1.3427275 1.1794655 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= 204 RedAO= T EigKep= 3.14D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877990016528 -458.877990017 1 4.572893649603e+02 -1.673525482274e+03 4.632295085726e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.8525 157.89 0.0540 0.000 30 31 0.69213 -458.589415846 2 Singlet-A 8.0038 154.91 0.0526 0.000 28 31 -0.10955 29 31 0.66249 29 32 0.15541 3 Singlet-A 8.0472 154.07 0.0253 0.000 27 31 -0.12519 28 31 0.65097 29 31 0.12304 4 Singlet-A 8.1030 153.01 0.0196 0.000 25 31 -0.14254 26 31 0.50315 27 31 -0.43528 5 Singlet-A 8.1164 152.76 0.1710 0.000 26 31 0.42337 27 31 0.50174 28 31 0.15311 6 Singlet-A 8.2119 150.98 0.1215 0.000 25 31 0.66423 26 31 0.15308 7 Singlet-A 9.0450 137.07 0.0102 0.000 28 31 0.12145 28 32 0.22298 28 34 -0.18942 30 32 0.56309 30 34 -0.20370 8 Singlet-A 9.0644 136.78 0.0231 0.000 27 32 -0.10729 29 31 -0.18249 29 32 0.59468 29 34 0.20396 29 35 -0.14391 9 Singlet-A 9.1477 135.54 0.0226 0.000 27 34 0.10214 28 31 -0.10207 28 32 -0.34777 28 34 0.21161 29 32 -0.10197 30 32 0.39816 30 34 0.31067 10 Singlet-A 9.1727 135.17 0.0116 0.000 26 33 -0.20088 26 34 0.14503 28 32 -0.19553 28 34 0.15778 30 33 0.54238 30 34 -0.12713 11 Singlet-A 9.2455 134.10 0.0193 0.000 26 32 0.21421 26 33 -0.13569 27 31 -0.12549 27 32 0.40546 27 33 -0.21916 27 35 0.11243 28 32 -0.26756 30 33 -0.12311 30 34 -0.22621 12 Singlet-A 9.2658 133.81 0.0306 0.000 26 32 0.10131 27 32 0.28348 27 33 -0.12681 28 32 0.15139 28 34 -0.11843 30 33 0.28864 30 34 0.46454 13 Singlet-A 9.3603 132.46 0.0036 0.000 25 32 0.26813 25 33 0.12769 25 35 0.11509 26 32 -0.20469 26 33 0.28386 26 34 -0.26583 27 34 0.15423 28 32 -0.17627 28 33 -0.11786 28 34 -0.16224 29 33 -0.11681 30 33 0.18311 30 34 -0.11730 14 Singlet-A 9.3796 132.18 0.0292 0.000 25 31 -0.10691 25 32 -0.24810 25 34 -0.16131 25 35 -0.10254 26 32 0.14721 26 33 0.25693 26 34 -0.17630 27 32 -0.16744 27 33 -0.23996 28 33 0.15104 28 34 0.21577 29 33 -0.15821 30 33 0.14660 30 34 -0.15510 15 Singlet-A 9.4168 131.66 0.0378 0.000 24 31 0.30541 25 32 -0.12716 26 32 0.34467 26 33 0.18991 26 34 0.12679 27 33 0.15211 27 34 0.17206 28 32 -0.16076 28 34 -0.17251 29 33 0.21251 29 34 0.14403 16 Singlet-A 9.4642 131.00 0.0397 0.000 25 32 0.20932 25 34 0.11594 26 32 0.40418 27 32 -0.33785 27 34 -0.13397 28 34 -0.17452 29 33 -0.23210 17 Singlet-A 9.4773 130.82 0.0072 0.000 25 32 0.13974 26 34 -0.15351 27 32 -0.13888 27 33 -0.23165 27 34 -0.13056 28 33 0.10858 29 32 -0.14359 29 33 0.52946 29 34 0.12452 18 Singlet-A 9.5145 130.31 0.0064 0.000 24 31 -0.12628 25 32 0.25991 25 33 0.10558 26 32 0.21709 27 32 0.14092 27 33 0.11446 27 34 0.25133 28 32 0.26889 28 34 0.37827 29 34 0.12226 19 Singlet-A 9.5599 129.69 0.0023 0.000 26 32 -0.10713 26 33 -0.20064 29 32 -0.18366 29 33 -0.20554 29 34 0.57803 20 Singlet-A 9.5698 129.56 0.0358 0.000 24 31 0.51235 25 33 0.13904 25 34 0.23343 27 34 -0.12561 28 33 0.14597 28 34 0.18354 29 32 0.10327 29 34 -0.14112 PT1350.300S Fri Sep 30 02:56:07 2022 -19.13196 -19.12453 -19.12355 -19.12335 -19.12198 -19.11137 -1.02797 -1.01577 -1.01223 -1.01035 -1.00126 -0.99129 -0.54745 -0.53408 -0.53074 -0.52832 -0.52638 -0.51961 -0.42799 -0.42267 -0.40365 -0.39713 -0.39257 -0.37664 -0.33004 -0.32498 -0.32480 -0.32227 -0.32023 -0.31299 0.00885 0.05021 0.05760 0.05783 0.08634 0.10564 0.11617 0.12073 0.12275 0.14366 0.15187 0.15630 0.16505 0.16933 0.17378 0.18134 0.19176 0.20327 0.21231 0.22161 0.22949 0.23474 0.25137 0.25641 0.26180 0.26875 0.27756 0.28355 0.28729 0.31043 0.32282 0.36163 0.37057 0.38414 0.43797 0.46461 0.49564 0.51389 0.52028 0.52823 0.54453 0.56978 0.57572 0.59121 0.61133 0.61992 0.64031 0.65390 0.92265 0.92796 0.95290 0.96633 1.00178 1.00749 1.02038 1.02738 1.03609 1.04314 1.05188 1.06349 1.07279 1.07839 1.08125 1.08990 1.11028 1.11812 1.22297 1.23547 1.25186 1.27751 1.28486 1.29686 1.30132 1.30769 1.33013 1.34076 1.36914 1.39363 1.40789 1.41481 1.42849 1.46436 1.48179 1.53575 1.58128 1.58237 1.59805 1.62118 1.63468 1.68393 1.69627 1.71724 1.73959 1.76355 1.80822 1.81828 2.01662 2.02097 2.03469 2.04240 2.06177 2.24312 2.28406 2.29082 2.30978 2.32405 2.37853 2.42676 2.55170 2.56931 2.58608 2.59609 2.60861 2.68782 2.70168 2.71498 2.73029 2.75082 2.77970 2.82461 3.06549 3.07389 3.08188 3.09155 3.10150 3.11609 3.13173 3.13950 3.14981 3.17006 3.18178 3.20279 3.28683 3.29755 3.31779 3.32822 3.33590 3.35785 3.68453 3.69165 3.70591 3.71067 3.74163 3.75164 3.88367 3.89999 3.91243 3.91976 3.92756 3.94087 4.99058 4.99565 5.00097 5.01941 5.02774 5.05028 5.34238 5.37736 5.39799 5.40634 5.45665 5.46429 5.63673 5.64664 5.65763 5.67242 5.69019 5.73554 49.86951 49.87231 49.88888 49.90996 49.92730 49.95851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.788587 0.388083 0.410134 0.409820 0.320520 0.314675 -0.739159 0.420052 -0.747616 0.420106 0.320976 0.319962 -0.730366 0.403267 -0.746319 0.346518 -0.720507 0.398443 -0.00000 -0.6948 5.2578 2.2892 5.7765 -33.2461 -43.0276 -39.7019 -5.4658 4.0243 8.0568 5.4124 -4.3690 -1.0434 -5.4658 4.0243 8.0568 -3.6346 46.8984 23.4616 -2.8194 14.6654 -28.6261 4.1840 -0.3494 14.7932 6.1920 -489.8819 -486.9761 -343.1697 -19.9613 24.8855 -34.0114 30.4708 23.5284 9.7399 -143.0211 -136.4966 -135.0310 55.9196 5.3459 -6.9992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.87799 RMSD=4.658e-09 PG=C01 [X(H12O6)] 0 0.0824874724 -1.9859900758 0.2064252115 0 0.5119935775 -1.602409823 -0.5859575734 0 0.4496415162 -1.4679682932 0.9556314884 0 -1.3999453184 0.6980314046 -0.8745662876 0 0.9053584563 -1.0023920727 -2.8473043442 0 -2.6193942477 -0.3715093481 0.7416255797 0 0.8802237588 2.0299250944 0.8914610429 0 0.2869287238 1.8516700558 0.1290762789 0 1.0106636242 -0.3592081697 2.2648948956 0 0.9945849148 0.5113983778 1.8050042074 0 0.4233808934 2.6989182537 1.4159445196 0 1.9404320526 -0.5219012946 2.4655548737 0 1.1552667404 -0.5997825157 -2.0066150398 0 0.5116570471 0.1275401106 -1.870973681 0 -0.7148215585 1.3061388318 -1.2408160396 0 -1.1754762683 1.9281563538 -1.8170538036 0 -2.2938701584 -0.6316739009 -0.1291304456 0 -1.4957893243 -1.184894336 0.0490222428 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0825,-1.986,.2064;.512,-1.6024,-.586;.4496,-1.468,.9556;-1.3999,.698,-.8746;.9054,-1.0024,-2.8473;-2.6194,-.3715,.7416;.8802,2.0299,.8915;.2869,1.8517,.1291;1.0107,-.3592,2.2649;.9946,.5114,1.805;.4234,2.6989,1.4159;1.9404,-.5219,2.4656;1.1553,-.5998,-2.0066;.5117,.1275,-1.871;-.7148,1.3061,-1.2408;-1.1755,1.9282,-1.8171;-2.2939,-.6317,-.1291;-1.4958,-1.1849,.049; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF34 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 294.1348448562 18 18 18 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) -0.0141589856 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979530 0.000000 0.982069 1.548696 0.000000 3.251172 3.005135 3.385580 0.000000 3.312076 2.372435 3.858336 3.478155 0.000000 3.192672 3.617068 3.266038 2.289771 5.069745 0.000000 4.151293 3.938555 3.524880 3.176785 4.813932 4.246959 0.000000 3.843880 3.534487 3.424860 2.276779 4.169768 3.710048 0.982346 0.000000 2.783025 3.149854 1.805067 4.096951 5.153577 3.936727 2.758857 3.158084 0.000000 3.102310 3.227658 2.221776 3.598431 4.893209 3.869256 1.775827 2.259611 0.984740 0.000000 4.850517 4.745196 4.192317 3.546055 5.666330 4.375010 0.965060 1.546764 3.227655 2.294098 0.000000 3.270960 3.538314 2.323224 4.878808 5.434034 4.877147 3.180194 3.718474 0.964989 1.548762 3.711712 0.000000 2.823114 1.854004 3.166474 3.081390 0.965043 4.674719 3.922991 3.365235 4.280722 3.973535 4.809470 4.541239 0.000000 2.994459 2.154993 3.246412 2.229913 1.544335 4.108310 3.374308 2.650156 4.194203 3.727382 4.174160 4.611795 0.980627 0.000000 3.683520 3.223906 3.725054 0.986574 3.245782 3.220555 2.759464 1.782614 4.247433 3.581997 3.208382 4.912157 2.777808 1.813958 0.000000 4.582301 4.102201 4.675730 1.565847 3.738904 3.730979 3.401810 2.435549 5.164644 4.453726 3.688183 5.835444 3.443657 2.468106 0.964966 0.000000 2.755693 3.003979 3.066423 1.767171 4.214376 0.965333 4.266215 3.590848 4.089687 3.982641 4.567664 4.967269 3.927150 3.388422 2.735755 3.263835 0.000000 1.776932 2.146791 2.164895 2.099431 3.766633 1.550414 4.085365 3.522104 3.445890 3.487527 4.542652 4.252859 3.405305 3.072248 2.911845 3.643614 0.987281 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2594,-1.9542,-.305;-.6505,-1.3407,-.9608;.675,-1.6623,-.2274;-1.2107,.8684,.998;-2.2648,-.0949,-2.1735;-.6386,-.671,2.5937;1.6621,1.7174,-.0595;.6957,1.7454,.1147;2.3206,-.9607,.0136;2.1297,.0046,-.0238;2.0658,2.1869,.6807;2.876,-1.1385,-.7553;-1.3332,.0555,-1.9717;-1.3336,.6866,-1.2211;-1.066,1.5828,.3332;-1.6189,2.327,.6008;-1.2999,-.6542,1.8906;-.9182,-1.2039,1.1648; 1.5187155 1.3427275 1.1794655 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= 342 RedAO= T EigKep= 1.99D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882719472782 -458.894377617212 -0.011658144430 -458.894432748404 -0.000055131192 -458.894443596171 -0.000010847767 -458.894449644515 -0.000006048345 -458.894449684800 -0.000000040285 -458.894449695173 -0.000000010373 -458.894449695397 -0.000000000224 -458.894449695 8 4.572493535047e+02 -1.673628832867e+03 4.633564109430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT435.800S Fri Sep 30 02:57:04 2022 -19.13164 -19.12437 -19.12326 -19.12319 -19.12173 -19.11116 -1.02702 -1.01474 -1.01115 -1.00920 -1.00019 -0.99009 -0.54638 -0.53298 -0.52957 -0.52722 -0.52520 -0.51845 -0.42802 -0.42285 -0.40390 -0.39726 -0.39286 -0.37698 -0.33020 -0.32523 -0.32508 -0.32259 -0.32044 -0.31318 0.00774 0.04842 0.05581 0.05619 0.08445 0.10408 0.11517 0.12017 0.12179 0.14252 0.15071 0.15503 0.16321 0.16815 0.17181 0.17917 0.18939 0.20081 0.20890 0.21737 0.22619 0.23040 0.24759 0.25231 0.25710 0.26379 0.27623 0.28189 0.28422 0.30330 0.31242 0.34920 0.35585 0.36331 0.42354 0.44867 0.47426 0.49165 0.49735 0.50646 0.51908 0.52873 0.54040 0.54723 0.54902 0.57314 0.58382 0.59277 0.59946 0.62664 0.63470 0.65293 0.66541 0.69236 0.69514 0.71818 0.72970 0.75360 0.76310 0.76950 0.80076 0.81935 0.82326 0.83106 0.84333 0.85658 0.87640 0.88221 0.88632 0.90345 0.91023 0.93945 0.94010 0.95415 0.95983 0.96621 0.96757 0.98712 1.00146 1.01559 1.02284 1.04696 1.05345 1.05443 1.06293 1.07365 1.08520 1.09708 1.10893 1.11618 1.12851 1.13697 1.14933 1.16183 1.19624 1.20291 1.22389 1.23590 1.24402 1.26117 1.28116 1.30715 1.31384 1.32892 1.34050 1.36289 1.38133 1.39289 1.41274 1.43122 1.48998 1.50651 1.52499 1.54160 1.55017 1.55830 1.57239 1.58831 1.59124 1.60491 1.61364 1.62986 1.69010 1.71995 1.78042 1.79874 1.84851 1.85369 1.89004 1.98787 2.02323 2.13937 2.18546 2.20272 2.21040 2.23257 2.28386 2.33768 2.69671 2.71451 2.73067 2.73977 2.75020 2.75908 2.76311 2.78349 2.81949 2.87019 2.88151 2.95304 3.09909 3.10622 3.10952 3.13768 3.14657 3.17368 3.20418 3.22703 3.25473 3.28047 3.28779 3.29258 3.32590 3.33268 3.33631 3.36402 3.38624 3.42402 3.43850 3.44579 3.45362 3.47288 3.47664 3.48741 3.51078 3.52853 3.53763 3.56273 3.58615 3.62532 3.76516 3.77901 3.79973 3.84570 3.86697 3.92462 4.00409 4.00921 4.02708 4.04426 4.05790 4.11589 4.13479 4.17482 4.18952 4.20225 4.23603 4.26361 4.30042 4.30576 4.33842 4.34489 4.36123 4.39600 4.62720 4.63414 4.64628 4.64897 4.65911 4.75221 4.81982 4.84428 4.86501 4.87051 4.87451 4.89644 5.01449 5.02502 5.04027 5.04283 5.06653 5.12687 5.14995 5.15314 5.17447 5.20185 5.20298 5.25570 5.26194 5.28233 5.29014 5.29378 5.31257 5.33671 5.34594 5.35144 5.36456 5.37665 5.39186 5.39720 5.41915 5.42315 5.44864 5.45410 5.45849 5.56615 5.58204 5.58451 5.58945 5.59966 5.60140 5.61448 5.63473 5.66943 5.67933 5.70722 5.72972 5.74492 5.78503 5.79148 5.82545 5.86170 5.89815 5.92999 6.92273 6.92768 6.95941 6.97301 6.98714 6.99967 7.01151 7.01703 7.02661 7.06832 7.09007 7.14975 14.35255 14.36345 14.37376 14.37934 14.38145 14.38650 14.39115 14.39605 14.40084 14.40737 14.41346 14.43247 14.45287 14.45605 14.46233 14.46892 14.48037 14.49642 14.66305 14.66661 14.67082 14.68355 14.68771 14.70674 15.05466 15.06244 15.06765 15.06858 15.07270 15.08247 49.99894 50.00380 50.00562 50.02328 50.06053 50.06199 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.864656 0.424670 0.456024 0.464962 0.290416 0.288576 -0.787828 0.477770 -0.788114 0.487636 0.299384 0.296752 -0.763097 0.458511 -0.742204 0.303787 -0.787499 0.484911 -0.00000 -0.6929 5.0668 2.2030 5.5683 -33.0568 -42.4742 -39.2693 -5.2858 3.7923 7.7711 5.2100 -4.2074 -1.0025 -5.2858 3.7923 7.7711 -3.6894 44.9670 22.5203 -2.7329 13.9991 -27.4173 3.9036 -0.3851 14.3642 5.7052 -489.0433 -481.7778 -339.1192 -19.2460 23.1100 -33.3345 29.7977 22.6116 9.6466 -141.4491 -134.9265 -135.0920 54.4983 5.1893 -6.2648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8944497 RMSD=8.909e-09 Dipole=-0.8177837,1.9832909,-0.443999 Quadrupole=-2.6133571,-2.4189912,5.0323483,-6.5988851,2.1987105,1.4368742 PG=C01 [X(H12O6)] 0 0.0824874724 -1.9859900758 0.2064252115 0 0.5119935775 -1.602409823 -0.5859575734 0 0.4496415162 -1.4679682932 0.9556314884 0 -1.3999453184 0.6980314046 -0.8745662876 0 0.9053584563 -1.0023920727 -2.8473043442 0 -2.6193942477 -0.3715093481 0.7416255797 0 0.8802237588 2.0299250944 0.8914610429 0 0.2869287238 1.8516700558 0.1290762789 0 1.0106636242 -0.3592081697 2.2648948956 0 0.9945849148 0.5113983778 1.8050042074 0 0.4233808934 2.6989182537 1.4159445196 0 1.9404320526 -0.5219012946 2.4655548737 0 1.1552667404 -0.5997825157 -2.0066150398 0 0.5116570471 0.1275401106 -1.870973681 0 -0.7148215585 1.3061388318 -1.2408160396 0 -1.1754762683 1.9281563538 -1.8170538036 0 -2.2938701584 -0.6316739009 -0.1291304456 0 -1.4957893243 -1.184894336 0.0490222428