Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF146 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3705,.4296,.0979;.4106,.5303,.2971;1.4069,-.2479,-.6143;-1.2745,1.8073,.4589;.0957,-1.668,2.0934;2.1469,-2.1492,-1.4186;1.8395,-1.2918,2.2001;1.9087,-.7596,2.9992;-2.1456,-.4654,-1.7228;-1.7915,-1.317,-1.3973;1.7862,-.6354,1.473;-1.48,-.1584,-2.3461;-.8669,-1.7575,1.9238;-1.1411,-.8554,1.7012;-1.3065,.8327,.5856;-1.6638,.4635,-.2481;1.4007,-1.6255,-1.7251;.6148,-2.0816,-1.36;-.9698,3.509,.1141;-.0629,3.3997,-.2488;-1.5182,3.6813,-.6576;-.8849,-2.6498,-.6068;-.8898,-2.4001,.3519;-1.1766,-3.5656,-.6539;1.5523,3.0053,-.848;2.1503,3.4628,-.249;1.58,2.0699,-.5529; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211531/Gau-40437.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211531/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF146 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 13 13 15 17 18 19 19 20 22 22 25 25 2 3 11 27 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.9855 0.9837 1.7882 1.7771 1.7672 1.7697 0.9833 1.7627 1.7871 0.9815 0.9618 0.9626 0.981 0.9779 0.9622 1.8082 1.7953 0.9688 1.6983 0.9793 0.9793 1.7718 0.9829 0.9622 1.7674 0.9908 0.9623 0.9621 0.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 11 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 10 10 10 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 11 27 11 27 27 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.6402 97.5792 95.4245 97.9353 111.4771 143.5043 103.6572 92.4987 104.43 104.0615 94.5533 100.3747 103.4385 101.9886 97.811 96.7141 98.6837 106.0163 102.7766 97.5496 104.4878 97.1452 103.3711 104.4553 90.127 103.6803 122.1363 109.5556 122.749 106.5985 104.5294 97.8484 104.3934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 15 7 9 1 9 17 19 13 1 1 1 15 7 9 1 9 17 19 13 1 2 3 4 5 10 11 16 18 20 23 27 2 3 4 5 10 11 16 18 20 23 27 15 17 19 13 22 7 15 22 25 22 25 15 17 19 13 22 7 15 22 25 22 25 5 5 27 2 1 6 3 2 2 1 4 5 5 27 2 1 6 3 2 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.4868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1496 171.0489 170.571 167.5926 177.616 172.9814 171.2024 173.3328 173.4147 170.7718 179.3198 180.9401 178.7731 179.5587 177.5766 191.6954 186.993 177.3083 179.8447 184.0887 178.4685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 27 27 3 3 11 11 27 27 2 2 11 11 27 27 2 2 3 3 11 11 8 8 11 11 10 10 12 12 12 12 12 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 5 8 5 8 5 8 4 16 4 16 4 16 6 18 6 18 6 18 20 26 20 26 20 26 14 23 14 23 2 4 2 4 18 23 24 18 23 24 10 18 24 10 18 24 20 21 20 21 10 23 24 10 23 24 26 27 26 27 23.5994 -79.2888 -81.7085 175.4034 130.3054 27.4173 -125.974 -18.8833 132.7792 -120.13 -12.8737 94.2171 -137.3125 -31.2913 -38.7054 67.3158 119.897 -134.0818 10.2822 115.9416 117.2304 -137.1102 -95.7227 9.9367 69.2876 168.7445 -35.3953 64.0616 63.2857 162.3024 -41.2454 57.7713 12.6731 122.1617 -117.4829 -87.395 22.0936 142.449 -119.094 -25.9475 110.504 -14.2114 78.9351 -144.6134 11.586 117.5553 -87.7449 18.2243 72.612 -31.095 -158.1957 176.8225 73.1154 -53.9852 -116.6141 -10.0308 138.5973 -114.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 596.7156488301 27 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= 306 RedAO= T EigKep= 1.79D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 28 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00164 0.00241 0.00266 0.00325 0.00338 0.00347 0.00417 0.00471 0.00521 0.00643 0.00700 0.00813 0.00910 0.01302 0.01496 0.01514 0.01890 0.01960 0.02265 0.02957 0.03755 0.03884 0.03927 0.04199 0.04512 0.04578 0.04678 0.04877 0.05044 0.05175 0.05300 0.05411 0.05497 0.05763 0.05913 0.05998 0.06146 0.06351 0.06432 0.06551 0.06709 0.06818 0.06940 0.07337 0.07388 0.07547 0.07744 0.07982 0.08287 0.08760 0.09481 0.09782 0.10858 0.11556 0.12652 0.24381 0.44029 0.46749 0.48006 0.48276 0.48970 0.49579 0.49966 0.50160 0.50502 0.50782 0.53082 0.54566 0.54936 0.55015 0.55032 0.55049 0.55199 0.64014 -3.28409845e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.85903 1.85902 3.38988 3.37216 3.44070 3.39523 1.85635 3.40014 3.49284 1.85178 1.82392 1.82363 1.85973 1.85454 1.82427 3.45487 3.40878 1.84537 3.31597 1.85337 1.85461 3.39350 1.85955 1.82366 3.38877 1.86869 1.82325 1.82388 1.85983 1.82562 1.71620 1.67624 1.77320 2.03592 2.33671 1.95116 1.57316 1.83565 1.82839 1.65040 1.87481 1.81347 1.81067 1.67527 1.68295 1.69878 1.86636 1.90243 1.69537 1.83504 1.71998 1.93469 1.83796 1.47772 1.82985 2.14076 1.93939 2.17201 1.86300 1.93436 1.72843 1.83548 3.21338 3.01217 2.97272 2.93733 2.98296 3.08194 2.99099 2.96575 2.99683 3.00364 2.96282 3.11872 3.09692 3.19743 3.09220 3.04228 3.35251 3.33312 3.06014 3.16023 3.25015 3.13134 0.36995 -1.56230 -1.47744 2.87349 2.19623 0.26397 -2.25521 -0.37348 2.18947 -2.21199 -0.18123 1.70050 -2.52040 -0.63931 -0.76899 1.11210 1.94907 -2.45303 0.18442 2.15468 2.06926 -2.24366 -1.63373 0.33653 1.29320 2.99465 -0.53633 1.16513 1.08897 2.80329 -0.75187 0.96244 0.27660 2.20349 -1.97243 -1.59906 0.32783 2.43509 -2.08049 -0.55596 1.90815 -0.24833 1.27620 -2.54288 0.22970 2.13522 -1.47641 0.42911 1.36000 -0.43647 -2.73297 -2.98645 1.50027 -0.79623 -2.13411 -0.23189 2.17037 -2.21060 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00015 -0.00006 -0.00001 0.00029 0.00001 0.00003 0.00009 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00035 -0.00011 0.00001 0.00021 -0.00001 0.00002 -0.00019 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00012 -0.00011 0.00002 -0.00011 -0.00000 0.00001 0.00015 0.00008 0.00000 0.00009 -0.00006 -0.00011 -0.00010 -0.00009 -0.00005 0.00004 0.00002 0.00012 0.00010 -0.00001 0.00005 0.00006 -0.00000 0.00001 -0.00007 -0.00002 0.00012 0.00009 -0.00003 -0.00010 0.00001 0.00012 -0.00002 -0.00008 -0.00003 0.00004 -0.00006 -0.00018 -0.00008 0.00002 -0.00000 0.00000 -0.00009 -0.00014 -0.00014 -0.00012 0.00008 -0.00009 -0.00007 0.00005 -0.00008 -0.00002 -0.00003 -0.00005 -0.00006 -0.00002 -0.00002 0.00005 -0.00007 0.00007 -0.00004 0.00019 0.00007 -0.00013 -0.00010 -0.00008 -0.00006 -0.00015 -0.00012 -0.00019 -0.00004 -0.00016 -0.00000 -0.00019 -0.00004 0.00012 0.00006 0.00017 0.00011 -0.00001 -0.00017 -0.00008 -0.00024 0.00011 0.00013 0.00012 0.00001 0.00003 0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00004 -0.00004 -0.00032 -0.00024 -0.00020 -0.00012 0.00004 -0.00003 0.00003 0.00000 -0.00006 -0.00001 0.00035 0.00037 0.00024 0.00026 -0.00001 0.00000 0.00006 0.00023 0.00008 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00011 0.00000 0.00003 -0.00000 -0.00000 0.00007 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00003 0.00005 0.00013 -0.00007 0.00002 -0.00006 -0.00006 -0.00006 0.00002 0.00001 -0.00004 -0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00011 -0.00001 -0.00001 -0.00010 0.00002 0.00001 0.00009 0.00002 -0.00000 -0.00005 -0.00008 0.00004 0.00006 -0.00004 0.00003 0.00013 -0.00003 0.00014 0.00010 0.00001 -0.00005 0.00008 0.00004 0.00010 -0.00001 -0.00005 -0.00017 -0.00016 0.00012 -0.00003 0.00001 0.00006 0.00005 -0.00002 0.00009 0.00002 0.00004 -0.00022 -0.00012 -0.00018 -0.00009 0.00001 0.00011 -0.00000 0.00001 0.00001 0.00003 0.00004 0.00005 0.00008 0.00004 0.00010 0.00007 -0.00001 -0.00004 0.00008 0.00013 0.00012 0.00017 -0.00011 -0.00006 0.00009 0.00011 0.00008 0.00011 -0.00016 -0.00016 -0.00016 -0.00016 0.00012 0.00008 0.00015 0.00013 0.00009 0.00016 -0.00005 0.00003 -0.00009 -0.00004 0.00005 -0.00007 0.00010 0.00010 0.00006 0.00006 0.00007 0.00002 0.00011 -0.00004 -0.00009 -0.00001 -0.00017 -0.00014 -0.00018 -0.00015 -0.00000 -0.00002 -0.00009 0.00017 0.00007 0.00032 0.00001 0.00003 0.00010 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00037 0.00000 0.00002 0.00024 -0.00002 0.00001 -0.00013 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00010 0.00010 -0.00009 0.00014 -0.00017 -0.00004 -0.00016 0.00002 0.00002 0.00011 0.00008 0.00002 0.00009 -0.00005 -0.00014 -0.00009 -0.00007 -0.00016 0.00002 0.00001 0.00002 0.00012 0.00000 0.00013 0.00008 -0.00000 -0.00004 -0.00014 0.00001 0.00018 0.00005 -0.00001 0.00003 -0.00002 0.00027 0.00008 -0.00007 -0.00008 0.00012 -0.00003 -0.00008 -0.00009 -0.00003 -0.00017 -0.00016 0.00002 -0.00017 -0.00013 -0.00006 0.00013 -0.00012 0.00001 0.00006 -0.00004 -0.00024 -0.00015 -0.00023 -0.00015 -0.00000 0.00009 0.00004 -0.00006 0.00008 -0.00002 0.00023 0.00013 -0.00005 -0.00006 0.00002 0.00001 -0.00015 -0.00017 -0.00012 0.00009 -0.00004 0.00016 -0.00030 -0.00010 0.00021 0.00017 0.00025 0.00021 -0.00017 -0.00032 -0.00024 -0.00040 0.00022 0.00021 0.00027 0.00013 0.00012 0.00018 -0.00005 0.00008 -0.00012 -0.00004 0.00009 -0.00011 -0.00022 -0.00014 -0.00014 -0.00006 0.00011 -0.00001 0.00014 -0.00004 -0.00016 -0.00001 0.00019 0.00023 0.00006 0.00011 1.85903 1.85900 3.38979 3.37233 3.44077 3.39554 1.85636 3.40017 3.49294 1.85179 1.82392 1.82363 1.85974 1.85453 1.82427 3.45525 3.40878 1.84539 3.31622 1.85336 1.85463 3.39337 1.85956 1.82367 3.38875 1.86868 1.82325 1.82388 1.85982 1.82561 1.71629 1.67634 1.77311 2.03606 2.33654 1.95112 1.57300 1.83566 1.82842 1.65051 1.87489 1.81349 1.81076 1.67522 1.68281 1.69869 1.86630 1.90227 1.69539 1.83504 1.72000 1.93481 1.83796 1.47785 1.82993 2.14076 1.93935 2.17186 1.86301 1.93454 1.72848 1.83547 3.21341 3.01215 2.97299 2.93741 2.98289 3.08186 2.99111 2.96573 2.99675 3.00355 2.96279 3.11855 3.09676 3.19745 3.09202 3.04215 3.35245 3.33325 3.06002 3.16025 3.25021 3.13130 0.36971 -1.56245 -1.47768 2.87334 2.19622 0.26406 -2.25516 -0.37353 2.18955 -2.21200 -0.18100 1.70063 -2.52045 -0.63937 -0.76897 1.11211 1.94892 -2.45319 0.18430 2.15476 2.06922 -2.24350 -1.63403 0.33643 1.29340 2.99483 -0.53608 1.16534 1.08881 2.80296 -0.75211 0.96205 0.27682 2.20370 -1.97216 -1.59893 0.32795 2.43527 -2.08055 -0.55588 1.90803 -0.24837 1.27629 -2.54299 0.22948 2.13508 -1.47655 0.42905 1.36010 -0.43648 -2.73283 -2.98649 1.50012 -0.79624 -2.13392 -0.23166 2.17043 -2.21049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000889 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.560063e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 13 13 15 17 18 19 19 20 22 22 25 25 2 3 11 27 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.9838 0.9838 1.7938 1.7845 1.8207 1.7967 0.9823 1.7993 1.8483 0.9799 0.9652 0.965 0.9841 0.9814 0.9654 1.8282 1.8038 0.9765 1.7547 0.9808 0.9814 1.7958 0.984 0.965 1.7933 0.9889 0.9648 0.9652 0.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 11 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 10 10 10 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 11 27 11 27 27 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.6004 98.3308 96.0413 101.5968 116.6494 133.8837 111.7935 90.1357 105.1747 104.7592 94.5612 107.4188 103.9042 103.744 95.9858 96.4261 97.3327 106.9347 109.001 97.1375 105.1398 98.5476 110.8496 105.3072 84.667 104.8429 122.6565 111.1191 124.4467 106.7419 110.8307 99.0318 105.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 15 7 9 1 9 17 19 13 1 1 1 15 7 9 1 9 17 19 13 2 3 4 5 10 11 16 18 20 23 27 2 3 4 5 10 11 16 18 20 23 15 17 19 13 22 7 15 22 25 22 25 15 17 19 13 22 7 15 22 25 22 5 5 27 2 1 6 3 2 2 1 4 5 5 27 2 1 6 3 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5845 170.3245 168.2968 170.9109 176.5822 171.3713 169.9252 171.7058 172.0957 169.7571 178.6898 177.4402 183.1991 177.1699 174.3098 192.0848 190.9739 175.333 181.0681 186.2197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 27 27 3 3 11 11 27 27 2 2 11 11 27 27 2 2 3 3 11 11 8 8 11 11 10 10 12 12 12 12 12 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 5 8 5 8 5 8 4 16 4 16 4 16 6 18 6 18 6 18 20 26 20 26 20 26 14 23 14 23 2 4 2 4 18 23 24 18 23 24 10 18 24 10 18 24 20 21 20 21 10 23 24 10 23 24 26 27 26 21.1967 -89.5133 -84.6511 164.6389 125.8345 15.1245 -129.2138 -21.3987 125.4474 -126.7375 -10.3835 97.4316 -144.4082 -36.6298 -44.0597 63.7187 111.6735 -140.5481 10.5665 123.454 118.5599 -128.5525 -93.6059 19.2816 74.0947 171.581 -30.7293 66.7571 62.3935 160.6165 -43.079 55.144 15.8478 126.2508 -113.012 -91.6196 18.7834 139.5206 -119.2035 -31.8544 109.3287 -14.2282 73.1209 -145.6961 13.1608 122.3393 -84.5922 24.5863 77.922 -25.008 -156.5875 -171.1108 85.9592 -45.6204 -122.2755 -13.2864 124.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0254195116 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3705,.4296,.0979;.4106,.5303,.2971;1.4069,-.2479,-.6143;-1.2745,1.8073,.4589;.0957,-1.668,2.0934;2.1469,-2.1492,-1.4186;1.8395,-1.2918,2.2001;1.9088,-.7596,2.9992;-2.1456,-.4654,-1.7228;-1.7915,-1.317,-1.3973;1.7862,-.6354,1.473;-1.48,-.1584,-2.3461;-.8669,-1.7575,1.9238;-1.1411,-.8554,1.7012;-1.3065,.8327,.5856;-1.6638,.4635,-.2481;1.4007,-1.6255,-1.7251;.6148,-2.0816,-1.36;-.9698,3.5089,.1141;-.0629,3.3997,-.2488;-1.5182,3.6813,-.6576;-.8849,-2.6498,-.6068;-.8898,-2.4001,.3519;-1.1766,-3.5656,-.6539;1.5523,3.0053,-.848;2.1503,3.4628,-.2491;1.58,2.0699,-.5529; 0.000000 0.985489 0.000000 0.983665 1.558465 0.000000 3.004017 2.120469 3.544748 0.000000 3.163399 2.856315 3.326897 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6.834067 6.631548 7.786611 0.962065 0.000000 1.777088 2.111953 2.325010 3.039825 4.814364 4.344150 4.352848 4.553170 4.655800 4.852919 3.386022 4.188593 5.173955 4.587182 3.340448 3.632549 3.880957 4.337959 3.002899 2.135451 3.493716 5.324841 5.186472 6.274394 0.981292 1.535529 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 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0.8000019 0.5392368 0.4875113 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 1.95D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -4.18647574e-01 6.12750196e-01 9.29246746e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001285558 0.000644630 0.000119710 -0.000917410 0.000029946 0.000329938 0.000277990 -0.000526712 -0.000356410 -0.000359640 -0.000083783 0.000016250 0.001589602 -0.000240584 0.000779884 0.003332713 -0.001876495 0.000293485 0.000511233 -0.002530199 0.000536508 0.000980706 0.000842534 0.002871709 -0.002836914 0.001400222 0.000630393 0.001625572 -0.002840560 0.001081452 -0.000177315 0.002059531 -0.002555636 0.001626494 0.001356440 -0.003001646 -0.001226388 -0.001729613 0.001172299 -0.001229737 0.003790945 -0.001369566 0.000137766 -0.001353125 0.003418690 -0.001231104 -0.000529727 -0.001087880 -0.000118096 0.002298582 -0.002292072 -0.002807153 -0.001337496 0.001008306 -0.000570478 0.000688349 0.002199321 0.002043578 -0.000055199 -0.000693087 -0.002506208 0.001374611 -0.002109541 -0.000042215 0.001237493 -0.001381172 -0.000061391 -0.000514522 0.000484496 -0.000698859 -0.002421682 -0.000421358 -0.001233293 0.001332670 -0.001846289 0.002654130 0.002360951 0.001278508 -0.000049145 -0.003377208 0.000893709 0.003790945 0.001621443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.324903615967 -688.324903790842 -0.000000174876 -688.324903789901 0.000000000941 -688.324903793620 -0.000000003719 -688.324903793667 -0.000000000047 -688.324903794 5 6.859546238664e+02 -2.812941601968e+03 8.457863312808e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT9654.800S Sat Oct 1 20:12:07 2022 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.858258 0.436580 0.438282 0.471028 0.402073 0.312312 -0.739870 0.318758 -0.684090 0.391697 0.403331 0.298955 -0.719116 0.346410 -0.918380 0.420203 -0.727837 0.417050 -0.725197 0.418663 0.306717 -0.777249 0.413615 0.351043 -0.732572 0.313333 0.422518 -0.00000 -19.13042 -19.12496 -19.12388 -19.12345 -19.12316 -19.12222 -19.11958 -19.11643 -19.11634 -1.02847 -1.02091 -1.01573 -1.01356 -1.01027 -1.00652 -1.00198 -0.99771 -0.98987 -0.54627 -0.53876 -0.53671 -0.53209 -0.53062 -0.52807 -0.52589 -0.52405 -0.51691 -0.43464 -0.42859 -0.41471 -0.40824 -0.40631 -0.39716 -0.38881 -0.38244 -0.37247 -0.33016 -0.32675 -0.32578 -0.32375 -0.32236 -0.32157 -0.31974 -0.31812 -0.31490 0.00414 0.03460 0.04522 0.05490 0.06800 0.07461 0.09030 0.10151 0.10799 0.11533 0.12572 0.13192 0.13749 0.14447 0.14581 0.15584 0.16223 0.16335 0.16924 0.17305 0.18370 0.18514 0.18917 0.20195 0.20301 0.20936 0.21770 0.22217 0.22832 0.23807 0.24248 0.24954 0.25522 0.26149 0.26333 0.26984 0.27490 0.27838 0.28017 0.28393 0.28739 0.29759 0.29935 0.31806 0.34349 0.34743 0.36334 0.37848 0.39726 0.41625 0.43790 0.45937 0.48141 0.49706 0.50139 0.51128 0.52686 0.53992 0.54866 0.55844 0.56171 0.56739 0.58428 0.59773 0.60723 0.61548 0.63072 0.63599 0.64767 0.67580 0.68180 0.69507 0.91924 0.93196 0.93820 0.96464 0.97654 0.98224 0.98615 0.99136 1.00298 1.01541 1.02584 1.03225 1.04438 1.05912 1.06292 1.06661 1.06848 1.07208 1.07955 1.09157 1.09594 1.10811 1.11869 1.12309 1.14403 1.15611 1.19291 1.23134 1.25722 1.26601 1.26957 1.27550 1.28894 1.29323 1.30024 1.31299 1.32528 1.33895 1.34736 1.35804 1.37062 1.37750 1.39065 1.39524 1.40781 1.42615 1.44417 1.45697 1.48074 1.48843 1.49225 1.51618 1.53845 1.56741 1.57739 1.58520 1.60344 1.61103 1.62675 1.63840 1.65616 1.67757 1.69838 1.72813 1.74282 1.75767 1.76176 1.77411 1.78495 1.79360 1.81162 1.86296 2.01719 2.03036 2.03372 2.03605 2.04238 2.05773 2.20428 2.22578 2.26853 2.27399 2.28975 2.32105 2.34385 2.36260 2.40678 2.42107 2.46148 2.52590 2.55592 2.57599 2.58093 2.58984 2.61165 2.62061 2.68891 2.69655 2.71789 2.72158 2.73184 2.76050 2.76285 2.78341 2.78983 2.83157 2.84318 2.87208 3.06704 3.07432 3.08068 3.08215 3.08982 3.09718 3.10321 3.11252 3.12208 3.13078 3.13913 3.14988 3.15990 3.16642 3.17654 3.18356 3.20042 3.21804 3.29290 3.29937 3.30541 3.32121 3.32715 3.32926 3.34183 3.35539 3.37078 3.68519 3.68947 3.71010 3.71287 3.71970 3.74241 3.74847 3.75994 3.79858 3.89748 3.90283 3.91053 3.91990 3.92827 3.93121 3.93480 3.95877 3.98130 4.99311 4.99829 5.01118 5.01397 5.02250 5.02752 5.03335 5.07089 5.19736 5.34352 5.37302 5.37998 5.39964 5.41667 5.43681 5.46542 5.47450 5.52741 5.63200 5.65343 5.66200 5.67097 5.67266 5.68846 5.71607 5.74099 5.79094 49.87307 49.87520 49.88925 49.89569 49.90092 49.92254 49.93901 49.94933 49.98285 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.814168 0.415572 0.434543 0.470281 0.391736 0.319153 -0.741886 0.321409 -0.698630 0.395038 0.395269 0.303954 -0.741490 0.365902 -0.903606 0.425772 -0.728244 0.401620 -0.732270 0.414090 0.314220 -0.766212 0.406653 0.355322 -0.729923 0.316857 0.409037 -0.00000 -2.27961801e-01 5.76828315e-01 1.36632563e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5794 1.4662 3.4729 3.8139 -49.2127 -58.7784 -73.8046 4.6910 -5.9819 -1.4609 11.3859 1.8202 -13.2061 4.6910 -5.9819 -1.4609 -42.2524 37.4475 23.2393 47.7735 -21.7056 27.8495 -13.0899 14.1870 0.8391 -5.1062 -1263.2886 -937.4726 -760.3121 73.8887 -2.6208 18.5614 -70.4654 -67.3516 24.9390 -317.3358 -448.3990 -207.6636 61.2151 -5.5021 -9.8953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3249038 6.971E-9 7.547E-6 -3.5323807,8.5672878,-5.0349071,1.2377292,6.06552,4.9124677 C01 [X(H18O9)] 1.2540189 -0.3436637 -0.748916 -0.000012734 -0.000000633 0.000011967 0.000005287 -0.000009839 -0.000006071 0.000006047 -0.000002823 0.000014566 0.000011416 0.000009262 -0.000007063 0.000001987 0.000005150 0.000004716 0.000007895 0.000000739 0.000014501 -0.000005852 -0.000000546 0.000004018 -0.000015301 -0.000001351 0.000010147 0.000010674 -0.000005697 -0.000008416 -0.000002343 0.000006207 -0.000009427 -0.000005372 -0.000000419 0.000002391 0.000005922 -0.000001137 -0.000007024 -0.000010899 -0.000000483 -0.000003223 -0.000009757 0.000006932 -0.000003591 -0.000014814 -0.000003166 -0.000003025 0.000006515 0.000002767 -0.000001424 -0.000000409 -0.000005556 -0.000006598 0.000003512 -0.000007700 0.000005588 -0.000009164 -0.000002331 -0.000009168 0.000008444 -0.000007690 -0.000007831 0.000005356 0.000005244 -0.000005221 -0.000010597 0.000000510 0.000008834 0.000001544 0.000002050 -0.000002245 0.000006759 -0.000001194 -0.000010431 -0.000000552 -0.000006557 0.000016383 0.000009364 -0.000002224 -0.000000700 0.000007072 0.000020486 -0.000001652 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3443,.3823,.0402;.3818,.4767,.2202;1.399,-.3029,-.6635;-1.3548,1.7529,.4101;.0489,-1.515,2.173;2.1071,-2.2375,-1.6857;1.8623,-1.1708,2.2688;2.0803,-.6041,3.0188;-2.0989,-.5895,-1.8354;-1.7137,-1.4125,-1.4646;1.7899,-.5623,1.4987;-1.4895,-.3269,-2.5365;-.9014,-1.5916,1.9465;-1.1299,-.7109,1.5919;-1.3934,.7749,.494;-1.7128,.4268,-.3655;1.3325,-1.6774,-1.8187;.5914,-2.1593,-1.3923;-.9683,3.5043,.2675;-.0603,3.424,-.1031;-1.4928,3.9161,-.4301;-.8863,-2.7235,-.5422;-.8958,-2.4166,.3978;-1.1998,-3.6359,-.5399;1.5852,3.0296,-.6968;2.2585,3.4391,-.1395;1.6074,2.073,-.4665; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF146 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3443,.3823,.0402;.3818,.4767,.2202;1.399,-.3029,-.6635;-1.3548,1.7529,.4101;.0489,-1.515,2.173;2.1071,-2.2375,-1.6857;1.8623,-1.1708,2.2688;2.0803,-.6041,3.0188;-2.0989,-.5895,-1.8354;-1.7137,-1.4125,-1.4646;1.7899,-.5623,1.4987;-1.4895,-.3269,-2.5365;-.9014,-1.5916,1.9465;-1.1299,-.7109,1.5919;-1.3934,.7749,.494;-1.7128,.4268,-.3655;1.3325,-1.6774,-1.8187;.5914,-2.1593,-1.3923;-.9683,3.5043,.2675;-.0603,3.424,-.1031;-1.4928,3.9161,-.4301;-.8863,-2.7235,-.5422;-.8958,-2.4166,.3978;-1.1998,-3.6359,-.5399;1.5852,3.0296,-.6968;2.2585,3.4391,-.1395;1.6074,2.073,-.4665; Optimization 9Agua-solo CONF146 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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/9H2O/9Agua-solo/water/CONF146/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 10 13 13 15 17 18 19 19 20 22 22 25 25 2 3 11 27 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.9838 0.9838 1.7938 1.7845 1.8207 1.7967 0.9823 1.7993 1.8483 0.9799 0.9652 0.965 0.9841 0.9814 0.9654 1.8282 1.8038 0.9765 1.7547 0.9808 0.9814 1.7958 0.984 0.965 1.7933 0.9889 0.9648 0.9652 0.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 11 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 10 10 10 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 11 27 11 27 27 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.6004 98.3308 96.0413 101.5968 116.6494 133.8837 111.7935 90.1357 105.1747 104.7592 94.5612 107.4188 103.9042 103.744 95.9858 96.4261 97.3327 106.9347 109.001 97.1375 105.1398 98.5476 110.8496 105.3072 84.667 104.8429 122.6565 111.1191 124.4467 106.7419 110.8307 99.0318 105.1655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 15 7 9 1 9 17 19 13 1 1 1 15 7 9 1 9 17 19 13 1 2 3 4 5 10 11 16 18 20 23 27 2 3 4 5 10 11 16 18 20 23 27 15 17 19 13 22 7 15 22 25 22 25 15 17 19 13 22 7 15 22 25 22 25 5 5 27 2 1 6 3 2 2 1 4 5 5 27 2 1 6 3 2 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.1131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5845 170.3245 168.2968 170.9109 176.5822 171.3713 169.9252 171.7058 172.0957 169.7571 178.6898 177.4402 183.1991 177.1699 174.3098 192.0848 190.9739 175.333 181.0681 186.2197 179.4125 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 27 27 3 3 11 11 27 27 2 2 11 11 27 27 2 2 3 3 11 11 8 8 11 11 10 10 12 12 12 12 12 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 5 8 5 8 5 8 4 16 4 16 4 16 6 18 6 18 6 18 20 26 20 26 20 26 14 23 14 23 2 4 2 4 18 23 24 18 23 24 10 18 24 10 18 24 20 21 20 21 10 23 24 10 23 24 26 27 26 27 21.1967 -89.5133 -84.6511 164.6389 125.8345 15.1245 -129.2138 -21.3987 125.4474 -126.7375 -10.3835 97.4316 -144.4082 -36.6298 -44.0597 63.7187 111.6735 -140.5481 10.5665 123.454 118.5599 -128.5525 -93.6059 19.2816 74.0947 171.581 -30.7293 66.7571 62.3935 160.6165 -43.079 55.144 15.8478 126.2508 -113.012 -91.6196 18.7834 139.5206 -119.2035 -31.8544 109.3287 -14.2282 73.1209 -145.6961 13.1608 122.3393 -84.5922 24.5863 77.922 -25.008 -156.5875 -171.1108 85.9592 -45.6204 -122.2755 -13.2864 124.353 -126.6578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00082 0.00095 0.00106 0.00130 0.00161 0.00217 0.00235 0.00274 0.00288 0.00328 0.00415 0.00449 0.00491 0.00546 0.00593 0.00666 0.00694 0.00768 0.00814 0.00865 0.00907 0.00994 0.01021 0.01058 0.01088 0.01164 0.01193 0.01234 0.01261 0.01293 0.01363 0.01453 0.01509 0.01599 0.01669 0.01711 0.01798 0.01836 0.01905 0.01944 0.02009 0.02104 0.02108 0.02142 0.03076 0.03789 0.04272 0.04433 0.04557 0.05321 0.05947 0.06164 0.06312 0.06509 0.06998 0.14578 0.39132 0.41812 0.42908 0.43631 0.44445 0.44974 0.45073 0.45942 0.46234 0.46313 0.46674 0.47164 0.52615 0.52622 0.52707 0.52710 0.52743 0.52872 Angle between quadratic step and forces= 58.32 degrees. 1 2 0.00087364 0.00000064 0.00000065 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.85903 1.85902 3.38988 3.37216 3.44070 3.39523 1.85635 3.40014 3.49284 1.85178 1.82392 1.82363 1.85973 1.85454 1.82427 3.45487 3.40878 1.84537 3.31597 1.85337 1.85461 3.39350 1.85955 1.82366 3.38877 1.86869 1.82325 1.82388 1.85983 1.82562 1.71620 1.67624 1.77320 2.03592 2.33671 1.95116 1.57316 1.83565 1.82839 1.65040 1.87481 1.81347 1.81067 1.67527 1.68295 1.69878 1.86636 1.90243 1.69537 1.83504 1.71998 1.93469 1.83796 1.47772 1.82985 2.14076 1.93939 2.17201 1.86300 1.93436 1.72843 1.83548 3.21338 3.01217 2.97272 2.93733 2.98296 3.08194 2.99099 2.96575 2.99683 3.00364 2.96282 3.11872 3.09692 3.19743 3.09220 3.04228 3.35251 3.33312 3.06014 3.16023 3.25015 3.13134 0.36995 -1.56230 -1.47744 2.87349 2.19623 0.26397 -2.25521 -0.37348 2.18947 -2.21199 -0.18123 1.70050 -2.52040 -0.63931 -0.76899 1.11210 1.94907 -2.45303 0.18442 2.15468 2.06926 -2.24366 -1.63373 0.33653 1.29320 2.99465 -0.53633 1.16513 1.08897 2.80329 -0.75187 0.96244 0.27660 2.20349 -1.97243 -1.59906 0.32783 2.43509 -2.08049 -0.55596 1.90815 -0.24833 1.27620 -2.54288 0.22970 2.13522 -1.47641 0.42911 1.36000 -0.43647 -2.73297 -2.98645 1.50027 -0.79623 -2.13411 -0.23189 2.17037 -2.21060 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00025 0.00076 0.00045 0.00057 0.00004 -0.00054 -0.00023 0.00003 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00041 0.00021 0.00001 0.00007 -0.00003 0.00005 -0.00032 0.00001 -0.00001 -0.00033 -0.00001 -0.00000 -0.00000 -0.00008 -0.00004 0.00037 0.00051 -0.00047 0.00046 -0.00052 -0.00100 -0.00025 0.00003 0.00009 0.00007 0.00100 0.00006 -0.00006 0.00004 -0.00054 -0.00005 0.00002 -0.00142 -0.00028 -0.00000 0.00038 0.00111 0.00004 0.00095 0.00034 0.00093 -0.00040 -0.00158 0.00009 0.00159 -0.00008 0.00007 0.00006 -0.00012 0.00057 0.00030 -0.00016 -0.00015 0.00045 0.00030 -0.00005 -0.00010 -0.00039 -0.00050 -0.00011 0.00029 -0.00003 -0.00029 0.00001 0.00030 -0.00014 -0.00015 0.00023 0.00007 -0.00055 0.00061 -0.00051 0.00065 0.00047 0.00163 -0.00020 -0.00027 0.00012 0.00004 0.00047 0.00040 0.00085 0.00044 0.00110 0.00069 0.00013 -0.00029 0.00009 0.00173 0.00037 0.00202 -0.00071 0.00094 0.00019 0.00028 0.00027 0.00036 -0.00065 -0.00112 -0.00088 -0.00134 0.00175 0.00151 0.00254 0.00073 0.00049 0.00152 -0.00033 0.00069 -0.00178 -0.00028 0.00075 -0.00173 -0.00039 0.00022 -0.00028 0.00033 -0.00019 -0.00087 0.00122 -0.00179 -0.00247 -0.00038 -0.00043 0.00002 -0.00177 -0.00132 -0.00004 -0.00002 -0.00025 0.00076 0.00045 0.00057 0.00004 -0.00054 -0.00023 0.00003 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00041 0.00021 0.00001 0.00007 -0.00003 0.00005 -0.00032 0.00001 -0.00001 -0.00033 -0.00001 -0.00000 -0.00000 -0.00008 -0.00004 0.00037 0.00051 -0.00047 0.00046 -0.00052 -0.00100 -0.00025 0.00003 0.00009 0.00007 0.00100 0.00006 -0.00006 0.00004 -0.00054 -0.00005 0.00002 -0.00142 -0.00028 -0.00000 0.00038 0.00111 0.00004 0.00095 0.00034 0.00093 -0.00040 -0.00158 0.00009 0.00159 -0.00008 0.00007 0.00005 -0.00012 0.00057 0.00030 -0.00016 -0.00015 0.00045 0.00030 -0.00005 -0.00010 -0.00039 -0.00050 -0.00012 0.00029 -0.00003 -0.00029 0.00001 0.00030 -0.00014 -0.00015 0.00023 0.00007 -0.00055 0.00061 -0.00051 0.00065 0.00047 0.00163 -0.00020 -0.00027 0.00012 0.00004 0.00047 0.00040 0.00085 0.00044 0.00110 0.00069 0.00013 -0.00029 0.00009 0.00173 0.00037 0.00202 -0.00071 0.00094 0.00019 0.00028 0.00027 0.00036 -0.00065 -0.00112 -0.00088 -0.00134 0.00175 0.00151 0.00254 0.00073 0.00049 0.00152 -0.00033 0.00069 -0.00178 -0.00028 0.00075 -0.00173 -0.00039 0.00022 -0.00028 0.00033 -0.00019 -0.00087 0.00122 -0.00179 -0.00247 -0.00038 -0.00043 0.00002 -0.00177 -0.00132 1.85899 1.85900 3.38963 3.37292 3.44115 3.39579 1.85638 3.39960 3.49260 1.85182 1.82392 1.82363 1.85975 1.85450 1.82426 3.45528 3.40899 1.84538 3.31604 1.85334 1.85466 3.39317 1.85957 1.82366 3.38844 1.86868 1.82324 1.82387 1.85975 1.82558 1.71656 1.67675 1.77273 2.03638 2.33619 1.95016 1.57292 1.83567 1.82848 1.65047 1.87581 1.81353 1.81062 1.67531 1.68241 1.69873 1.86638 1.90101 1.69508 1.83503 1.72036 1.93580 1.83800 1.47867 1.83020 2.14169 1.93900 2.17042 1.86309 1.93595 1.72835 1.83556 3.21343 3.01205 2.97329 2.93764 2.98280 3.08179 2.99144 2.96605 2.99678 3.00354 2.96243 3.11822 3.09680 3.19772 3.09217 3.04199 3.35252 3.33343 3.05999 3.16009 3.25037 3.13141 0.36940 -1.56169 -1.47795 2.87414 2.19670 0.26560 -2.25540 -0.37375 2.18959 -2.21194 -0.18076 1.70090 -2.51954 -0.63887 -0.76788 1.11279 1.94920 -2.45332 0.18451 2.15641 2.06963 -2.24165 -1.63444 0.33746 1.29339 2.99494 -0.53606 1.16549 1.08832 2.80217 -0.75275 0.96110 0.27835 2.20500 -1.96989 -1.59834 0.32832 2.43661 -2.08083 -0.55527 1.90637 -0.24861 1.27695 -2.54460 0.22931 2.13544 -1.47669 0.42944 1.35981 -0.43735 -2.73175 -2.98823 1.49780 -0.79660 -2.13454 -0.23187 2.16860 -2.21192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.005150 0.000874 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.055877e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 592.8902496362 27 27 27 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) -0.0248937569 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983756 0.000000 0.983751 1.556743 0.000000 3.049700 2.163433 3.600343 0.000000 3.134735 2.809156 3.367163 3.969543 0.000000 3.228596 3.738429 2.299741 5.683336 4.432523 0.000000 2.765275 3.017138 3.092935 4.727845 1.848329 4.103075 0.000000 3.222811 3.447543 3.756931 4.915337 2.381599 4.980050 0.965022 0.000000 4.039557 3.393488 3.700083 3.329057 4.640716 4.519820 5.733510 6.405387 0.000000 3.851886 3.286076 3.400241 3.696294 4.043374 3.915117 5.175347 5.928632 0.981380 0.000000 1.793847 2.167264 2.212498 4.053948 2.096054 3.611999 0.984127 1.548215 5.122415 4.666748 0.000000 3.895242 3.427319 3.442661 3.609159 5.094825 4.160514 5.919237 6.609209 0.965363 1.541992 5.205017 0.000000 3.545911 2.984091 3.710113 3.708308 0.979922 4.760364 2.814140 3.319014 4.091521 3.511014 2.916020 4.694937 0.000000 3.118360 2.361575 3.412981 2.741760 1.540698 4.852922 3.102083 3.514633 3.563680 3.189832 2.925016 4.161762 0.976528 0.000000 2.802688 1.820741 3.209184 0.982336 3.184795 5.106734 4.187521 4.510310 2.790181 2.953464 3.595963 3.225958 2.819949 1.866106 0.000000 3.084264 2.175505 3.210094 1.577385 3.649439 4.840792 4.719495 5.186932 1.828240 2.142646 4.089337 2.308907 3.174570 2.337885 0.980763 0.000000 2.774535 3.114616 1.796676 4.894448 4.196110 0.965176 4.152693 5.011284 3.599687 3.078065 3.529508 3.209715 4.378843 4.316151 4.334994 3.976555 0.000000 3.013066 3.097157 2.151606 4.726673 3.663384 1.545814 3.999452 4.908490 3.146149 2.424147 3.513407 2.999505 3.701116 3.737099 4.013317 3.612715 0.981420 0.000000 3.891907 3.315330 4.578859 1.799277 5.464387 6.800115 5.820157 5.808825 4.739209 5.265999 5.065696 4.776238 5.365828 4.421326 2.771634 3.228948 6.041175 6.104440 0.000000 3.353429 2.997750 4.041463 2.175325 5.439373 6.265349 5.516748 5.527563 4.823396 5.289509 4.677604 4.693959 5.483154 4.595045 3.025175 3.432617 5.559409 5.767133 0.984033 0.000000 4.556096 3.970664 5.120229 2.324804 6.216929 7.238938 6.664619 6.715189 4.758473 5.432574 5.878146 4.737092 6.027694 5.062549 3.275862 3.496826 6.418487 6.494614 0.965042 1.549523 0.000000 3.867927 3.525684 3.331168 4.600413 3.115632 3.241084 4.227030 5.096461 2.774182 1.803849 3.999736 3.175586 2.734036 2.943486 3.683617 3.261673 2.765289 1.795762 6.280741 6.218245 6.668150 0.000000 3.602711 3.167779 3.295448 4.194664 2.203726 3.659256 3.558051 4.360279 3.126120 2.268397 3.444251 3.650927 1.754738 2.095256 3.231455 3.055362 3.228649 2.341423 5.922798 5.921280 6.414439 0.988866 0.000000 4.791164 4.471341 4.228266 5.474085 3.662889 3.768874 4.831358 5.710997 3.430354 2.462314 4.747709 3.875596 3.232668 3.620094 4.534476 4.098734 3.447286 2.472991 7.189499 7.164646 7.558535 0.964821 1.567929 0.000000 2.758492 2.967520 3.337821 3.391054 5.590116 5.384409 5.149206 5.220552 5.288372 5.586050 4.214712 4.909592 5.875863 5.157593 3.920946 4.214390 4.845380 5.328729 2.770535 1.793259 3.214188 6.263370 6.083910 7.225642 0.000000 3.195585 3.525178 3.874978 4.025104 5.896866 5.885268 5.216070 5.133578 6.171878 6.408680 4.349074 5.828815 6.296359 5.630333 4.564588 4.989572 5.463965 5.974090 3.253016 2.319106 3.792589 6.930272 6.672816 7.885143 0.965154 0.000000 1.784471 2.126411 2.393088 3.105744 4.719067 4.507303 4.250737 4.420160 4.764328 4.916667 3.292440 4.431075 5.054289 4.413533 3.407668 3.707229 3.996098 4.449818 3.036736 2.176811 3.606834 5.406467 5.212356 6.362152 0.984181 1.548266 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,1.0758,.7427;.5105,.4066,.0218;-.168,.7359,1.3836;1.6408,-.9383,-1.2408;-1.5402,1.4062,-1.6173;-2.0193,.7948,2.7466;-1.0552,2.899,-.6413;-.4881,3.4911,-1.1503;-.7076,-2.751,.2697;-1.5047,-2.1788,.2524;-.4391,2.3507,-.1044;-.3834,-2.6938,1.1772;-1.6874,.5135,-1.9938;-.8206,.0736,-1.9003;.6613,-.8686,-1.269;.3064,-1.6186,-.7461;-1.5199,.0656,2.3589;-2.0676,-.2494,1.6078;3.4199,-.8041,-1.0083;3.4194,-.293,-.1674;3.8027,-1.6614,-.785;-2.7642,-.8983,.0852;-2.478,-.3618,-.6946;-3.6985,-1.1009,-.0446;3.1687,.6928,1.3095;3.619,1.5432,1.2351;2.2124,.8972,1.1983; 0.8000019 0.5392368 0.4875113 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= 306 RedAO= T EigKep= 1.95D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324903793680 -688.324903794 1 6.859546284729e+02 -2.812941601198e+03 8.457863259042e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. 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= 46971 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.83D+01 1.33D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.28D+00 1.42D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.49D-02 1.55D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.56D-05 7.06D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.10D-08 1.61D-05. 45 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.53D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.04D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 453 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.558 0.090 98.219 -0.508 0.100 96.927 93.549 -0.217 91.489 -0.143 -0.098 89.586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3381.600S Sat Oct 1 20:19:13 2022 -19.13042 -19.12496 -19.12388 -19.12345 -19.12317 -19.12222 -19.11958 -19.11643 -19.11634 -1.02847 -1.02091 -1.01573 -1.01356 -1.01027 -1.00652 -1.00198 -0.99771 -0.98987 -0.54627 -0.53876 -0.53671 -0.53209 -0.53062 -0.52807 -0.52589 -0.52405 -0.51691 -0.43464 -0.42859 -0.41471 -0.40824 -0.40631 -0.39716 -0.38881 -0.38244 -0.37247 -0.33016 -0.32675 -0.32578 -0.32375 -0.32236 -0.32157 -0.31974 -0.31812 -0.31490 0.00414 0.03460 0.04522 0.05490 0.06800 0.07461 0.09030 0.10151 0.10799 0.11533 0.12572 0.13192 0.13749 0.14447 0.14581 0.15584 0.16223 0.16335 0.16924 0.17305 0.18370 0.18514 0.18917 0.20195 0.20301 0.20936 0.21770 0.22217 0.22832 0.23807 0.24248 0.24954 0.25522 0.26149 0.26333 0.26984 0.27490 0.27838 0.28017 0.28393 0.28739 0.29759 0.29935 0.31806 0.34349 0.34743 0.36334 0.37848 0.39726 0.41625 0.43790 0.45937 0.48141 0.49706 0.50139 0.51128 0.52686 0.53992 0.54866 0.55844 0.56171 0.56739 0.58428 0.59773 0.60723 0.61548 0.63072 0.63599 0.64767 0.67580 0.68180 0.69507 0.91924 0.93196 0.93820 0.96464 0.97654 0.98224 0.98615 0.99136 1.00298 1.01541 1.02584 1.03225 1.04438 1.05912 1.06292 1.06661 1.06848 1.07208 1.07955 1.09157 1.09594 1.10811 1.11869 1.12309 1.14403 1.15611 1.19291 1.23134 1.25722 1.26601 1.26957 1.27550 1.28894 1.29323 1.30024 1.31299 1.32528 1.33895 1.34736 1.35804 1.37062 1.37750 1.39065 1.39524 1.40781 1.42615 1.44417 1.45697 1.48074 1.48843 1.49225 1.51618 1.53845 1.56741 1.57739 1.58520 1.60344 1.61103 1.62675 1.63840 1.65616 1.67757 1.69838 1.72813 1.74282 1.75767 1.76176 1.77411 1.78495 1.79360 1.81162 1.86296 2.01719 2.03036 2.03372 2.03605 2.04238 2.05773 2.20428 2.22578 2.26853 2.27399 2.28975 2.32105 2.34385 2.36260 2.40678 2.42107 2.46148 2.52590 2.55592 2.57599 2.58093 2.58984 2.61165 2.62061 2.68891 2.69655 2.71789 2.72158 2.73184 2.76050 2.76285 2.78341 2.78983 2.83157 2.84318 2.87208 3.06704 3.07432 3.08068 3.08215 3.08982 3.09718 3.10321 3.11252 3.12208 3.13078 3.13913 3.14988 3.15990 3.16642 3.17654 3.18356 3.20042 3.21804 3.29290 3.29937 3.30541 3.32121 3.32715 3.32926 3.34183 3.35539 3.37078 3.68519 3.68947 3.71010 3.71287 3.71970 3.74241 3.74847 3.75994 3.79858 3.89748 3.90283 3.91053 3.91990 3.92827 3.93121 3.93480 3.95877 3.98130 4.99310 4.99829 5.01118 5.01397 5.02250 5.02752 5.03335 5.07089 5.19736 5.34352 5.37302 5.37998 5.39964 5.41667 5.43681 5.46542 5.47450 5.52741 5.63200 5.65343 5.66200 5.67097 5.67266 5.68846 5.71607 5.74098 5.79094 49.87307 49.87520 49.88925 49.89569 49.90092 49.92254 49.93901 49.94933 49.98285 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.814167 0.415572 0.434543 0.470281 0.391736 0.319153 -0.741886 0.321409 -0.698630 0.395038 0.395269 0.303954 -0.741489 0.365902 -0.903606 0.425772 -0.728244 0.401620 -0.732270 0.414090 0.314220 -0.766211 0.406652 0.355321 -0.729924 0.316857 0.409037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.035948 -0.025208 0.000362 0.016149 -0.007553 -0.007471 -0.003959 -0.004238 -0.004029 0.00000 -2.27962453e-01 5.76829207e-01 1.36632557e+00 1.00557948e+02 8.96219786e-02 9.82191164e+01 -5.08330193e-01 1.00422212e-01 9.69266325e+01 -3.5840 -0.0011 -0.0008 0.0006 14.9446 18.5121 33.0810 40.6918 43.1388 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7239 40.6020 43.0860 47.4262 57.8959 69.4598 70.7773 75.2764 93.0179 143.5430 152.7741 184.0036 193.8572 198.4756 211.0209 216.4778 218.0558 230.7727 234.4784 237.2763 249.2493 255.3786 256.8086 262.6894 263.9462 271.8176 280.4563 390.4836 414.7948 419.3596 425.8684 452.7036 461.2003 517.0915 567.0738 584.4528 618.7707 648.9190 695.3449 708.8705 714.9186 740.5341 749.0065 783.6060 805.5202 829.3558 864.2778 903.4278 1599.7236 1605.7881 1612.0598 1615.7553 1618.1036 1628.2703 1633.1342 1661.3993 1663.5961 3298.0127 3355.6504 3378.9224 3401.7003 3420.6576 3446.7591 3460.6113 3477.8355 3491.4184 3508.3534 3513.3988 3596.2336 3826.7800 3828.2262 3829.7281 3830.4355 3831.8584 3836.5892 4.9697 5.7375 5.1410 5.3428 5.7433 6.0970 6.1965 6.9296 6.7877 6.5507 6.3973 4.6297 3.1446 6.5088 6.2943 6.1981 4.9893 1.2439 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3443,.3823,.0402;.3818,.4767,.2202;1.399,-.3029,-.6635;-1.3548,1.7529,.4101;.0489,-1.515,2.173;2.1071,-2.2375,-1.6857;1.8623,-1.1708,2.2688;2.0803,-.6041,3.0188;-2.0989,-.5895,-1.8354;-1.7137,-1.4125,-1.4646;1.7899,-.5623,1.4987;-1.4895,-.3269,-2.5365;-.9014,-1.5916,1.9465;-1.1299,-.7109,1.5919;-1.3934,.7749,.494;-1.7128,.4268,-.3655;1.3325,-1.6774,-1.8187;.5914,-2.1593,-1.3923;-.9683,3.5043,.2675;-.0603,3.424,-.1031;-1.4928,3.9161,-.4301;-.8863,-2.7235,-.5422;-.8958,-2.4166,.3978;-1.1998,-3.6359,-.5399;1.5852,3.0296,-.6968;2.2585,3.4391,-.1395;1.6074,2.073,-.4665; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3443,.3823,.0402;.3818,.4767,.2202;1.399,-.3029,-.6635;-1.3548,1.7529,.4101;.0489,-1.515,2.173;2.1071,-2.2375,-1.6857;1.8623,-1.1708,2.2688;2.0803,-.6041,3.0188;-2.0989,-.5895,-1.8354;-1.7137,-1.4125,-1.4646;1.7899,-.5623,1.4987;-1.4895,-.3269,-2.5365;-.9014,-1.5916,1.9465;-1.1299,-.7109,1.5919;-1.3934,.7749,.494;-1.7128,.4268,-.3655;1.3325,-1.6774,-1.8187;.5914,-2.1593,-1.3923;-.9683,3.5043,.2675;-.0603,3.424,-.1031;-1.4928,3.9161,-.4301;-.8863,-2.7235,-.5422;-.8958,-2.4166,.3978;-1.1998,-3.6359,-.5399;1.5852,3.0296,-.6968;2.2585,3.4391,-.1395;1.6074,2.073,-.4665; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF146 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 315 A 306 A 306 468 315 45 45 592.8902496362 27 27 27 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) -0.0248937569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983756 0.000000 0.983751 1.556743 0.000000 3.049700 2.163433 3.600343 0.000000 3.134735 2.809156 3.367163 3.969543 0.000000 3.228596 3.738429 2.299741 5.683336 4.432523 0.000000 2.765275 3.017138 3.092935 4.727845 1.848329 4.103075 0.000000 3.222811 3.447543 3.756931 4.915337 2.381599 4.980050 0.965022 0.000000 4.039557 3.393488 3.700083 3.329057 4.640716 4.519820 5.733510 6.405387 0.000000 3.851886 3.286076 3.400241 3.696294 4.043374 3.915117 5.175347 5.928632 0.981380 0.000000 1.793847 2.167264 2.212498 4.053948 2.096054 3.611999 0.984127 1.548215 5.122415 4.666748 0.000000 3.895242 3.427319 3.442661 3.609159 5.094825 4.160514 5.919237 6.609209 0.965363 1.541992 5.205017 0.000000 3.545911 2.984091 3.710113 3.708308 0.979922 4.760364 2.814140 3.319014 4.091521 3.511014 2.916020 4.694937 0.000000 3.118360 2.361575 3.412981 2.741760 1.540698 4.852922 3.102083 3.514633 3.563680 3.189832 2.925016 4.161762 0.976528 0.000000 2.802688 1.820741 3.209184 0.982336 3.184795 5.106734 4.187521 4.510310 2.790181 2.953464 3.595963 3.225958 2.819949 1.866106 0.000000 3.084264 2.175505 3.210094 1.577385 3.649439 4.840792 4.719495 5.186932 1.828240 2.142646 4.089337 2.308907 3.174570 2.337885 0.980763 0.000000 2.774535 3.114616 1.796676 4.894448 4.196110 0.965176 4.152693 5.011284 3.599687 3.078065 3.529508 3.209715 4.378843 4.316151 4.334994 3.976555 0.000000 3.013066 3.097157 2.151606 4.726673 3.663384 1.545814 3.999452 4.908490 3.146149 2.424147 3.513407 2.999505 3.701116 3.737099 4.013317 3.612715 0.981420 0.000000 3.891907 3.315330 4.578859 1.799277 5.464387 6.800115 5.820157 5.808825 4.739209 5.265999 5.065696 4.776238 5.365828 4.421326 2.771634 3.228948 6.041175 6.104440 0.000000 3.353429 2.997750 4.041463 2.175325 5.439373 6.265349 5.516748 5.527563 4.823396 5.289509 4.677604 4.693959 5.483154 4.595045 3.025175 3.432617 5.559409 5.767133 0.984033 0.000000 4.556096 3.970664 5.120229 2.324804 6.216929 7.238938 6.664619 6.715189 4.758473 5.432574 5.878146 4.737092 6.027694 5.062549 3.275862 3.496826 6.418487 6.494614 0.965042 1.549523 0.000000 3.867927 3.525684 3.331168 4.600413 3.115632 3.241084 4.227030 5.096461 2.774182 1.803849 3.999736 3.175586 2.734036 2.943486 3.683617 3.261673 2.765289 1.795762 6.280741 6.218245 6.668150 0.000000 3.602711 3.167779 3.295448 4.194664 2.203726 3.659256 3.558051 4.360279 3.126120 2.268397 3.444251 3.650927 1.754738 2.095256 3.231455 3.055362 3.228649 2.341423 5.922798 5.921280 6.414439 0.988866 0.000000 4.791164 4.471341 4.228266 5.474085 3.662889 3.768874 4.831358 5.710997 3.430354 2.462314 4.747709 3.875596 3.232668 3.620094 4.534476 4.098734 3.447286 2.472991 7.189499 7.164646 7.558535 0.964821 1.567929 0.000000 2.758492 2.967520 3.337821 3.391054 5.590116 5.384409 5.149206 5.220552 5.288372 5.586050 4.214712 4.909592 5.875863 5.157593 3.920946 4.214390 4.845380 5.328729 2.770535 1.793259 3.214188 6.263370 6.083910 7.225642 0.000000 3.195585 3.525178 3.874978 4.025104 5.896866 5.885268 5.216070 5.133578 6.171878 6.408680 4.349074 5.828815 6.296359 5.630333 4.564588 4.989572 5.463965 5.974090 3.253016 2.319106 3.792589 6.930272 6.672816 7.885143 0.965154 0.000000 1.784471 2.126411 2.393088 3.105744 4.719067 4.507303 4.250737 4.420160 4.764328 4.916667 3.292440 4.431075 5.054289 4.413533 3.407668 3.707229 3.996098 4.449818 3.036736 2.176811 3.606834 5.406467 5.212356 6.362152 0.984181 1.548266 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,1.0758,.7427;.5105,.4066,.0218;-.168,.7359,1.3836;1.6408,-.9383,-1.2408;-1.5402,1.4062,-1.6173;-2.0193,.7948,2.7466;-1.0552,2.899,-.6413;-.4881,3.4911,-1.1503;-.7076,-2.751,.2697;-1.5047,-2.1788,.2524;-.4391,2.3507,-.1044;-.3834,-2.6938,1.1772;-1.6874,.5135,-1.9938;-.8206,.0736,-1.9003;.6613,-.8686,-1.269;.3064,-1.6186,-.7461;-1.5199,.0656,2.3589;-2.0676,-.2494,1.6078;3.4199,-.8041,-1.0083;3.4194,-.293,-.1674;3.8027,-1.6614,-.785;-2.7642,-.8983,.0852;-2.478,-.3618,-.6946;-3.6985,-1.1009,-.0446;3.1687,.6928,1.3095;3.619,1.5432,1.2351;2.2124,.8972,1.1983; 0.8000019 0.5392368 0.4875113 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= 306 RedAO= T EigKep= 1.95D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324903793665 -688.324903794 1 6.859546209527e+02 -2.812941598841e+03 8.457863310680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT65.300S Sat Oct 1 20:19:22 2022 -19.13042 -19.12496 -19.12388 -19.12345 -19.12316 -19.12222 -19.11958 -19.11642 -19.11634 -1.02847 -1.02091 -1.01573 -1.01356 -1.01027 -1.00652 -1.00198 -0.99771 -0.98987 -0.54627 -0.53876 -0.53671 -0.53209 -0.53062 -0.52807 -0.52589 -0.52405 -0.51691 -0.43464 -0.42859 -0.41471 -0.40824 -0.40631 -0.39716 -0.38881 -0.38244 -0.37247 -0.33016 -0.32675 -0.32578 -0.32375 -0.32236 -0.32157 -0.31974 -0.31812 -0.31490 0.00414 0.03460 0.04522 0.05490 0.06800 0.07461 0.09030 0.10151 0.10799 0.11533 0.12572 0.13192 0.13749 0.14447 0.14581 0.15584 0.16223 0.16335 0.16924 0.17305 0.18370 0.18514 0.18917 0.20195 0.20301 0.20936 0.21770 0.22217 0.22832 0.23807 0.24248 0.24954 0.25522 0.26149 0.26333 0.26984 0.27490 0.27838 0.28017 0.28393 0.28739 0.29759 0.29935 0.31806 0.34349 0.34743 0.36334 0.37848 0.39726 0.41625 0.43790 0.45937 0.48141 0.49706 0.50139 0.51128 0.52686 0.53992 0.54866 0.55844 0.56171 0.56739 0.58428 0.59773 0.60723 0.61548 0.63072 0.63599 0.64767 0.67580 0.68180 0.69507 0.91924 0.93196 0.93820 0.96464 0.97654 0.98224 0.98615 0.99136 1.00298 1.01541 1.02584 1.03225 1.04438 1.05912 1.06292 1.06661 1.06848 1.07208 1.07955 1.09157 1.09594 1.10811 1.11869 1.12309 1.14403 1.15611 1.19291 1.23134 1.25722 1.26601 1.26957 1.27550 1.28894 1.29323 1.30024 1.31299 1.32528 1.33895 1.34736 1.35804 1.37062 1.37750 1.39065 1.39524 1.40781 1.42615 1.44417 1.45697 1.48074 1.48843 1.49225 1.51618 1.53845 1.56741 1.57739 1.58520 1.60344 1.61103 1.62675 1.63840 1.65616 1.67757 1.69838 1.72813 1.74282 1.75767 1.76176 1.77411 1.78495 1.79360 1.81162 1.86296 2.01719 2.03036 2.03372 2.03605 2.04238 2.05773 2.20428 2.22578 2.26853 2.27399 2.28975 2.32105 2.34385 2.36260 2.40678 2.42107 2.46148 2.52590 2.55592 2.57599 2.58093 2.58984 2.61165 2.62061 2.68891 2.69655 2.71789 2.72158 2.73184 2.76050 2.76285 2.78341 2.78983 2.83157 2.84318 2.87208 3.06704 3.07432 3.08068 3.08215 3.08982 3.09718 3.10321 3.11252 3.12208 3.13078 3.13913 3.14988 3.15990 3.16642 3.17654 3.18356 3.20042 3.21804 3.29290 3.29937 3.30541 3.32121 3.32715 3.32926 3.34183 3.35539 3.37078 3.68519 3.68947 3.71010 3.71287 3.71970 3.74241 3.74847 3.75994 3.79858 3.89748 3.90283 3.91053 3.91990 3.92827 3.93121 3.93480 3.95877 3.98130 4.99311 4.99829 5.01118 5.01397 5.02250 5.02752 5.03335 5.07089 5.19736 5.34352 5.37302 5.37998 5.39964 5.41667 5.43681 5.46542 5.47450 5.52741 5.63200 5.65343 5.66200 5.67097 5.67266 5.68846 5.71607 5.74099 5.79094 49.87308 49.87520 49.88925 49.89569 49.90092 49.92254 49.93901 49.94933 49.98285 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.814168 0.415573 0.434543 0.470281 0.391737 0.319153 -0.741886 0.321409 -0.698630 0.395038 0.395269 0.303954 -0.741490 0.365902 -0.903606 0.425772 -0.728243 0.401620 -0.732269 0.414090 0.314220 -0.766212 0.406653 0.355322 -0.729922 0.316857 0.409037 -0.00000 -0.5794 1.4661 3.4729 3.8139 -49.2127 -58.7784 -73.8046 4.6910 -5.9819 -1.4609 11.3859 1.8202 -13.2061 4.6910 -5.9819 -1.4609 -42.2524 37.4475 23.2393 47.7735 -21.7057 27.8495 -13.0900 14.1870 0.8391 -5.1062 -1263.2887 -937.4726 -760.3121 73.8887 -2.6208 18.5614 -70.4654 -67.3517 24.9390 -317.3359 -448.3991 -207.6636 61.2151 -5.5021 -9.8953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF146 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3249038 RMSD=7.819e-09 Dipole=1.2540183,-0.3436631,-0.7489163 Quadrupole=-3.5323839,8.5672892,-5.0349053,1.2377288,6.0655184,4.9124653 PG=C01 [X(H18O9)] 0 1.3443118581 0.3823044823 0.0402372467 0 0.3817678489 0.4767161503 0.2201570169 0 1.3990011008 -0.3028884425 -0.6635287311 0 -1.3548455297 1.7528564923 0.4101136316 0 0.0488858481 -1.5150472565 2.1729560108 0 2.1071434037 -2.237463438 -1.6856647858 0 1.862341444 -1.1707808288 2.2687610176 0 2.0802941656 -0.6040528886 3.0188172738 0 -2.0988862813 -0.5895330798 -1.835378719 0 -1.7136761692 -1.4124752245 -1.4645879055 0 1.7898972083 -0.5623473969 1.4986525314 0 -1.4894790576 -0.3268968941 -2.5364994871 0 -0.9014256265 -1.5916226011 1.9464787213 0 -1.1298565983 -0.7108938083 1.5918751328 0 -1.3934044282 0.7748649666 0.4939615054 0 -1.7128188858 0.4268226194 -0.3655366834 0 1.332455534 -1.6773560444 -1.8187153588 0 0.5914390376 -2.1592714993 -1.3922917234 0 -0.9683141597 3.5043301537 0.267521541 0 -0.0602967136 3.4240160171 -0.1031188265 0 -1.492751915 3.9161194787 -0.4301174947 0 -0.886349809 -2.7234535963 -0.5422326166 0 -0.8957507135 -2.416590619 0.3977690254 0 -1.1997901914 -3.6359389777 -0.53986171 0 1.585219626 3.0295681386 -0.6968072142 0 2.2584745615 3.4390602243 -0.1395231476 0 1.6073582454 2.072959331 -0.4665448563 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3443,.3823,.0402;.3818,.4767,.2202;1.399,-.3029,-.6635;-1.3548,1.7529,.4101;.0489,-1.515,2.173;2.1071,-2.2375,-1.6857;1.8623,-1.1708,2.2688;2.0803,-.6041,3.0188;-2.0989,-.5895,-1.8354;-1.7137,-1.4125,-1.4646;1.7899,-.5623,1.4987;-1.4895,-.3269,-2.5365;-.9014,-1.5916,1.9465;-1.1299,-.7109,1.5919;-1.3934,.7749,.494;-1.7128,.4268,-.3655;1.3325,-1.6774,-1.8187;.5914,-2.1593,-1.3923;-.9683,3.5043,.2675;-.0603,3.424,-.1031;-1.4928,3.9161,-.4301;-.8863,-2.7235,-.5422;-.8958,-2.4166,.3978;-1.1998,-3.6359,-.5399;1.5852,3.0296,-.6968;2.2585,3.4391,-.1395;1.6074,2.073,-.4665; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF146 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 315 A 306 A 306 468 315 45 45 592.8902496362 27 27 27 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) -0.0248937569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983756 0.000000 0.983751 1.556743 0.000000 3.049700 2.163433 3.600343 0.000000 3.134735 2.809156 3.367163 3.969543 0.000000 3.228596 3.738429 2.299741 5.683336 4.432523 0.000000 2.765275 3.017138 3.092935 4.727845 1.848329 4.103075 0.000000 3.222811 3.447543 3.756931 4.915337 2.381599 4.980050 0.965022 0.000000 4.039557 3.393488 3.700083 3.329057 4.640716 4.519820 5.733510 6.405387 0.000000 3.851886 3.286076 3.400241 3.696294 4.043374 3.915117 5.175347 5.928632 0.981380 0.000000 1.793847 2.167264 2.212498 4.053948 2.096054 3.611999 0.984127 1.548215 5.122415 4.666748 0.000000 3.895242 3.427319 3.442661 3.609159 5.094825 4.160514 5.919237 6.609209 0.965363 1.541992 5.205017 0.000000 3.545911 2.984091 3.710113 3.708308 0.979922 4.760364 2.814140 3.319014 4.091521 3.511014 2.916020 4.694937 0.000000 3.118360 2.361575 3.412981 2.741760 1.540698 4.852922 3.102083 3.514633 3.563680 3.189832 2.925016 4.161762 0.976528 0.000000 2.802688 1.820741 3.209184 0.982336 3.184795 5.106734 4.187521 4.510310 2.790181 2.953464 3.595963 3.225958 2.819949 1.866106 0.000000 3.084264 2.175505 3.210094 1.577385 3.649439 4.840792 4.719495 5.186932 1.828240 2.142646 4.089337 2.308907 3.174570 2.337885 0.980763 0.000000 2.774535 3.114616 1.796676 4.894448 4.196110 0.965176 4.152693 5.011284 3.599687 3.078065 3.529508 3.209715 4.378843 4.316151 4.334994 3.976555 0.000000 3.013066 3.097157 2.151606 4.726673 3.663384 1.545814 3.999452 4.908490 3.146149 2.424147 3.513407 2.999505 3.701116 3.737099 4.013317 3.612715 0.981420 0.000000 3.891907 3.315330 4.578859 1.799277 5.464387 6.800115 5.820157 5.808825 4.739209 5.265999 5.065696 4.776238 5.365828 4.421326 2.771634 3.228948 6.041175 6.104440 0.000000 3.353429 2.997750 4.041463 2.175325 5.439373 6.265349 5.516748 5.527563 4.823396 5.289509 4.677604 4.693959 5.483154 4.595045 3.025175 3.432617 5.559409 5.767133 0.984033 0.000000 4.556096 3.970664 5.120229 2.324804 6.216929 7.238938 6.664619 6.715189 4.758473 5.432574 5.878146 4.737092 6.027694 5.062549 3.275862 3.496826 6.418487 6.494614 0.965042 1.549523 0.000000 3.867927 3.525684 3.331168 4.600413 3.115632 3.241084 4.227030 5.096461 2.774182 1.803849 3.999736 3.175586 2.734036 2.943486 3.683617 3.261673 2.765289 1.795762 6.280741 6.218245 6.668150 0.000000 3.602711 3.167779 3.295448 4.194664 2.203726 3.659256 3.558051 4.360279 3.126120 2.268397 3.444251 3.650927 1.754738 2.095256 3.231455 3.055362 3.228649 2.341423 5.922798 5.921280 6.414439 0.988866 0.000000 4.791164 4.471341 4.228266 5.474085 3.662889 3.768874 4.831358 5.710997 3.430354 2.462314 4.747709 3.875596 3.232668 3.620094 4.534476 4.098734 3.447286 2.472991 7.189499 7.164646 7.558535 0.964821 1.567929 0.000000 2.758492 2.967520 3.337821 3.391054 5.590116 5.384409 5.149206 5.220552 5.288372 5.586050 4.214712 4.909592 5.875863 5.157593 3.920946 4.214390 4.845380 5.328729 2.770535 1.793259 3.214188 6.263370 6.083910 7.225642 0.000000 3.195585 3.525178 3.874978 4.025104 5.896866 5.885268 5.216070 5.133578 6.171878 6.408680 4.349074 5.828815 6.296359 5.630333 4.564588 4.989572 5.463965 5.974090 3.253016 2.319106 3.792589 6.930272 6.672816 7.885143 0.965154 0.000000 1.784471 2.126411 2.393088 3.105744 4.719067 4.507303 4.250737 4.420160 4.764328 4.916667 3.292440 4.431075 5.054289 4.413533 3.407668 3.707229 3.996098 4.449818 3.036736 2.176811 3.606834 5.406467 5.212356 6.362152 0.984181 1.548266 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,1.0758,.7427;.5105,.4066,.0218;-.168,.7359,1.3836;1.6408,-.9383,-1.2408;-1.5402,1.4062,-1.6173;-2.0193,.7948,2.7466;-1.0552,2.899,-.6413;-.4881,3.4911,-1.1503;-.7076,-2.751,.2697;-1.5047,-2.1788,.2524;-.4391,2.3507,-.1044;-.3834,-2.6938,1.1772;-1.6874,.5135,-1.9938;-.8206,.0736,-1.9003;.6613,-.8686,-1.269;.3064,-1.6186,-.7461;-1.5199,.0656,2.3589;-2.0676,-.2494,1.6078;3.4199,-.8041,-1.0083;3.4194,-.293,-.1674;3.8027,-1.6614,-.785;-2.7642,-.8983,.0852;-2.478,-.3618,-.6946;-3.6985,-1.1009,-.0446;3.1687,.6928,1.3095;3.619,1.5432,1.2351;2.2124,.8972,1.1983; 0.8000019 0.5392368 0.4875113 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= 306 RedAO= T EigKep= 1.95D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324903793665 -688.324903794 1 6.859546209527e+02 -2.812941598841e+03 8.457863310680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7938 159.08 0.0298 0.000 45 46 0.68735 -688.038486830 2 Singlet-A 7.8844 157.25 0.0306 0.000 42 46 -0.20598 43 46 0.14391 44 46 0.63426 3 Singlet-A 7.9670 155.62 0.0163 0.000 39 46 -0.10932 42 46 0.42976 43 46 -0.42149 44 46 0.24832 4 Singlet-A 7.9989 155.00 0.0309 0.000 38 46 -0.13872 41 46 -0.21154 42 46 0.38596 43 46 0.48719 5 Singlet-A 8.0108 154.77 0.1721 0.000 39 46 0.22502 41 46 0.57317 42 46 0.23408 6 Singlet-A 8.0675 153.68 0.0218 0.000 38 46 -0.36167 40 46 0.54627 40 47 -0.14819 43 46 -0.10361 7 Singlet-A 8.0866 153.32 0.0401 0.000 38 46 -0.12766 39 46 0.60283 41 46 -0.23303 41 47 0.13506 43 47 0.11476 8 Singlet-A 8.1143 152.80 0.1542 0.000 37 46 -0.11505 38 46 0.52923 40 46 0.34827 40 47 -0.14571 42 46 0.13870 9 Singlet-A 8.1854 151.47 0.1419 0.000 37 46 0.65178 37 47 0.16931 39 46 0.10381 10 Singlet-A 8.7528 141.65 0.0058 0.000 41 46 0.10435 41 47 0.13206 43 46 0.12419 43 47 0.26833 44 47 -0.20665 45 47 0.54170 11 Singlet-A 8.8242 140.50 0.0223 0.000 39 46 0.14145 39 47 0.16177 41 46 -0.12504 41 47 -0.33383 43 47 -0.27227 44 47 0.19258 45 47 0.39795 12 Singlet-A 8.8790 139.64 0.0402 0.000 38 46 0.10295 38 47 0.11737 40 46 0.19367 40 47 0.40217 41 47 0.10226 42 47 0.25671 43 47 -0.20579 44 47 -0.31665 13 Singlet-A 8.8925 139.43 0.0176 0.000 39 47 -0.12431 40 46 0.13350 40 47 0.37857 41 47 0.17919 42 47 -0.10454 43 47 0.15776 44 47 0.43880 14 Singlet-A 8.9150 139.07 0.0356 0.000 42 46 0.14705 42 48 0.31769 43 48 0.21125 44 46 0.12717 44 48 0.45767 15 Singlet-A 8.9896 137.92 0.0247 0.000 40 47 0.14223 41 47 -0.30379 42 47 0.10710 43 47 0.29184 44 47 -0.11186 45 48 0.45478 16 Singlet-A 9.0019 137.73 0.0102 0.000 38 47 -0.28196 40 47 -0.14295 41 47 0.28724 42 47 0.27632 43 47 -0.19324 44 47 0.14894 45 48 0.29169 45 49 0.11141 17 Singlet-A 9.0287 137.32 0.0026 0.000 38 47 0.20651 39 47 -0.10624 41 47 0.17357 42 47 -0.37863 43 47 -0.23833 44 47 -0.14585 45 48 0.37963 18 Singlet-A 9.0603 136.84 0.0077 0.000 39 47 0.51096 40 47 0.10191 41 47 0.10475 41 48 0.14173 42 47 -0.21459 42 48 -0.21926 43 47 0.11498 44 48 0.11112 19 Singlet-A 9.0963 136.30 0.0005 0.000 37 47 -0.21170 38 47 0.41393 39 47 0.11667 40 47 -0.14211 41 48 0.17160 42 47 0.24884 43 48 -0.15764 44 47 0.12561 44 48 0.10585 45 48 0.12522 45 49 -0.12921 20 Singlet-A 9.1212 135.93 0.0271 0.000 37 47 0.22246 39 47 -0.26685 41 47 -0.13242 41 48 0.16333 42 47 0.10792 42 48 -0.31552 43 48 -0.17261 44 48 0.33648 PT2816.900S Sat Oct 1 20:25:18 2022 -19.13042 -19.12496 -19.12388 -19.12345 -19.12316 -19.12222 -19.11958 -19.11642 -19.11634 -1.02847 -1.02091 -1.01573 -1.01356 -1.01027 -1.00652 -1.00198 -0.99771 -0.98987 -0.54627 -0.53876 -0.53671 -0.53209 -0.53062 -0.52807 -0.52589 -0.52405 -0.51691 -0.43464 -0.42859 -0.41471 -0.40824 -0.40631 -0.39716 -0.38881 -0.38244 -0.37247 -0.33016 -0.32675 -0.32578 -0.32375 -0.32236 -0.32157 -0.31974 -0.31812 -0.31490 0.00414 0.03460 0.04522 0.05490 0.06800 0.07461 0.09030 0.10151 0.10799 0.11533 0.12572 0.13192 0.13749 0.14447 0.14581 0.15584 0.16223 0.16335 0.16924 0.17305 0.18370 0.18514 0.18917 0.20195 0.20301 0.20936 0.21770 0.22217 0.22832 0.23807 0.24248 0.24954 0.25522 0.26149 0.26333 0.26984 0.27490 0.27838 0.28017 0.28393 0.28739 0.29759 0.29935 0.31806 0.34349 0.34743 0.36334 0.37848 0.39726 0.41625 0.43790 0.45937 0.48141 0.49706 0.50139 0.51128 0.52686 0.53992 0.54866 0.55844 0.56171 0.56739 0.58428 0.59773 0.60723 0.61548 0.63072 0.63599 0.64767 0.67580 0.68180 0.69507 0.91924 0.93196 0.93820 0.96464 0.97654 0.98224 0.98615 0.99136 1.00298 1.01541 1.02584 1.03225 1.04438 1.05912 1.06292 1.06661 1.06848 1.07208 1.07955 1.09157 1.09594 1.10811 1.11869 1.12309 1.14403 1.15611 1.19291 1.23134 1.25722 1.26601 1.26957 1.27550 1.28894 1.29323 1.30024 1.31299 1.32528 1.33895 1.34736 1.35804 1.37062 1.37750 1.39065 1.39524 1.40781 1.42615 1.44417 1.45697 1.48074 1.48843 1.49225 1.51618 1.53845 1.56741 1.57739 1.58520 1.60344 1.61103 1.62675 1.63840 1.65616 1.67757 1.69838 1.72813 1.74282 1.75767 1.76176 1.77411 1.78495 1.79360 1.81162 1.86296 2.01719 2.03036 2.03372 2.03605 2.04238 2.05773 2.20428 2.22578 2.26853 2.27399 2.28975 2.32105 2.34385 2.36260 2.40678 2.42107 2.46148 2.52590 2.55592 2.57599 2.58093 2.58984 2.61165 2.62061 2.68891 2.69655 2.71789 2.72158 2.73184 2.76050 2.76285 2.78341 2.78983 2.83157 2.84318 2.87208 3.06704 3.07432 3.08068 3.08215 3.08982 3.09718 3.10321 3.11252 3.12208 3.13078 3.13913 3.14988 3.15990 3.16642 3.17654 3.18356 3.20042 3.21804 3.29290 3.29937 3.30541 3.32121 3.32715 3.32926 3.34183 3.35539 3.37078 3.68519 3.68947 3.71010 3.71287 3.71970 3.74241 3.74847 3.75994 3.79858 3.89748 3.90283 3.91053 3.91990 3.92827 3.93121 3.93480 3.95877 3.98130 4.99311 4.99829 5.01118 5.01397 5.02250 5.02752 5.03335 5.07089 5.19736 5.34352 5.37302 5.37998 5.39964 5.41667 5.43681 5.46542 5.47450 5.52741 5.63200 5.65343 5.66200 5.67097 5.67266 5.68846 5.71607 5.74099 5.79094 49.87308 49.87520 49.88925 49.89569 49.90092 49.92254 49.93901 49.94933 49.98285 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.814168 0.415573 0.434543 0.470281 0.391737 0.319153 -0.741886 0.321409 -0.698630 0.395038 0.395269 0.303954 -0.741490 0.365902 -0.903606 0.425772 -0.728243 0.401620 -0.732269 0.414090 0.314220 -0.766212 0.406653 0.355322 -0.729922 0.316857 0.409037 -0.00000 -0.5794 1.4661 3.4729 3.8139 -49.2127 -58.7784 -73.8046 4.6910 -5.9819 -1.4609 11.3859 1.8202 -13.2061 4.6910 -5.9819 -1.4609 -42.2524 37.4475 23.2393 47.7735 -21.7057 27.8495 -13.0900 14.1870 0.8391 -5.1062 -1263.2887 -937.4726 -760.3121 73.8887 -2.6208 18.5614 -70.4654 -67.3517 24.9390 -317.3359 -448.3991 -207.6636 61.2151 -5.5021 -9.8953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF146 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3249038 RMSD=7.819e-09 PG=C01 [X(H18O9)] 0 1.3443118581 0.3823044823 0.0402372467 0 0.3817678489 0.4767161503 0.2201570169 0 1.3990011008 -0.3028884425 -0.6635287311 0 -1.3548455297 1.7528564923 0.4101136316 0 0.0488858481 -1.5150472565 2.1729560108 0 2.1071434037 -2.237463438 -1.6856647858 0 1.862341444 -1.1707808288 2.2687610176 0 2.0802941656 -0.6040528886 3.0188172738 0 -2.0988862813 -0.5895330798 -1.835378719 0 -1.7136761692 -1.4124752245 -1.4645879055 0 1.7898972083 -0.5623473969 1.4986525314 0 -1.4894790576 -0.3268968941 -2.5364994871 0 -0.9014256265 -1.5916226011 1.9464787213 0 -1.1298565983 -0.7108938083 1.5918751328 0 -1.3934044282 0.7748649666 0.4939615054 0 -1.7128188858 0.4268226194 -0.3655366834 0 1.332455534 -1.6773560444 -1.8187153588 0 0.5914390376 -2.1592714993 -1.3922917234 0 -0.9683141597 3.5043301537 0.267521541 0 -0.0602967136 3.4240160171 -0.1031188265 0 -1.492751915 3.9161194787 -0.4301174947 0 -0.886349809 -2.7234535963 -0.5422326166 0 -0.8957507135 -2.416590619 0.3977690254 0 -1.1997901914 -3.6359389777 -0.53986171 0 1.585219626 3.0295681386 -0.6968072142 0 2.2584745615 3.4390602243 -0.1395231476 0 1.6073582454 2.072959331 -0.4665448563 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3443,.3823,.0402;.3818,.4767,.2202;1.399,-.3029,-.6635;-1.3548,1.7529,.4101;.0489,-1.515,2.173;2.1071,-2.2375,-1.6857;1.8623,-1.1708,2.2688;2.0803,-.6041,3.0188;-2.0989,-.5895,-1.8354;-1.7137,-1.4125,-1.4646;1.7899,-.5623,1.4987;-1.4895,-.3269,-2.5365;-.9014,-1.5916,1.9465;-1.1299,-.7109,1.5919;-1.3934,.7749,.494;-1.7128,.4268,-.3655;1.3325,-1.6774,-1.8187;.5914,-2.1593,-1.3923;-.9683,3.5043,.2675;-.0603,3.424,-.1031;-1.4928,3.9161,-.4301;-.8863,-2.7235,-.5422;-.8958,-2.4166,.3978;-1.1998,-3.6359,-.5399;1.5852,3.0296,-.6968;2.2585,3.4391,-.1395;1.6074,2.073,-.4665; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF146 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 567 A 513 A 513 720 567 45 45 592.8902496362 27 27 27 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) -0.0248937569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983756 0.000000 0.983751 1.556743 0.000000 3.049700 2.163433 3.600343 0.000000 3.134735 2.809156 3.367163 3.969543 0.000000 3.228596 3.738429 2.299741 5.683336 4.432523 0.000000 2.765275 3.017138 3.092935 4.727845 1.848329 4.103075 0.000000 3.222811 3.447543 3.756931 4.915337 2.381599 4.980050 0.965022 0.000000 4.039557 3.393488 3.700083 3.329057 4.640716 4.519820 5.733510 6.405387 0.000000 3.851886 3.286076 3.400241 3.696294 4.043374 3.915117 5.175347 5.928632 0.981380 0.000000 1.793847 2.167264 2.212498 4.053948 2.096054 3.611999 0.984127 1.548215 5.122415 4.666748 0.000000 3.895242 3.427319 3.442661 3.609159 5.094825 4.160514 5.919237 6.609209 0.965363 1.541992 5.205017 0.000000 3.545911 2.984091 3.710113 3.708308 0.979922 4.760364 2.814140 3.319014 4.091521 3.511014 2.916020 4.694937 0.000000 3.118360 2.361575 3.412981 2.741760 1.540698 4.852922 3.102083 3.514633 3.563680 3.189832 2.925016 4.161762 0.976528 0.000000 2.802688 1.820741 3.209184 0.982336 3.184795 5.106734 4.187521 4.510310 2.790181 2.953464 3.595963 3.225958 2.819949 1.866106 0.000000 3.084264 2.175505 3.210094 1.577385 3.649439 4.840792 4.719495 5.186932 1.828240 2.142646 4.089337 2.308907 3.174570 2.337885 0.980763 0.000000 2.774535 3.114616 1.796676 4.894448 4.196110 0.965176 4.152693 5.011284 3.599687 3.078065 3.529508 3.209715 4.378843 4.316151 4.334994 3.976555 0.000000 3.013066 3.097157 2.151606 4.726673 3.663384 1.545814 3.999452 4.908490 3.146149 2.424147 3.513407 2.999505 3.701116 3.737099 4.013317 3.612715 0.981420 0.000000 3.891907 3.315330 4.578859 1.799277 5.464387 6.800115 5.820157 5.808825 4.739209 5.265999 5.065696 4.776238 5.365828 4.421326 2.771634 3.228948 6.041175 6.104440 0.000000 3.353429 2.997750 4.041463 2.175325 5.439373 6.265349 5.516748 5.527563 4.823396 5.289509 4.677604 4.693959 5.483154 4.595045 3.025175 3.432617 5.559409 5.767133 0.984033 0.000000 4.556096 3.970664 5.120229 2.324804 6.216929 7.238938 6.664619 6.715189 4.758473 5.432574 5.878146 4.737092 6.027694 5.062549 3.275862 3.496826 6.418487 6.494614 0.965042 1.549523 0.000000 3.867927 3.525684 3.331168 4.600413 3.115632 3.241084 4.227030 5.096461 2.774182 1.803849 3.999736 3.175586 2.734036 2.943486 3.683617 3.261673 2.765289 1.795762 6.280741 6.218245 6.668150 0.000000 3.602711 3.167779 3.295448 4.194664 2.203726 3.659256 3.558051 4.360279 3.126120 2.268397 3.444251 3.650927 1.754738 2.095256 3.231455 3.055362 3.228649 2.341423 5.922798 5.921280 6.414439 0.988866 0.000000 4.791164 4.471341 4.228266 5.474085 3.662889 3.768874 4.831358 5.710997 3.430354 2.462314 4.747709 3.875596 3.232668 3.620094 4.534476 4.098734 3.447286 2.472991 7.189499 7.164646 7.558535 0.964821 1.567929 0.000000 2.758492 2.967520 3.337821 3.391054 5.590116 5.384409 5.149206 5.220552 5.288372 5.586050 4.214712 4.909592 5.875863 5.157593 3.920946 4.214390 4.845380 5.328729 2.770535 1.793259 3.214188 6.263370 6.083910 7.225642 0.000000 3.195585 3.525178 3.874978 4.025104 5.896866 5.885268 5.216070 5.133578 6.171878 6.408680 4.349074 5.828815 6.296359 5.630333 4.564588 4.989572 5.463965 5.974090 3.253016 2.319106 3.792589 6.930272 6.672816 7.885143 0.965154 0.000000 1.784471 2.126411 2.393088 3.105744 4.719067 4.507303 4.250737 4.420160 4.764328 4.916667 3.292440 4.431075 5.054289 4.413533 3.407668 3.707229 3.996098 4.449818 3.036736 2.176811 3.606834 5.406467 5.212356 6.362152 0.984181 1.548266 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4964,1.0758,.7427;.5105,.4066,.0218;-.168,.7359,1.3836;1.6408,-.9383,-1.2408;-1.5402,1.4062,-1.6173;-2.0193,.7948,2.7466;-1.0552,2.899,-.6413;-.4881,3.4911,-1.1503;-.7076,-2.751,.2697;-1.5047,-2.1788,.2524;-.4391,2.3507,-.1044;-.3834,-2.6938,1.1772;-1.6874,.5135,-1.9938;-.8206,.0736,-1.9003;.6613,-.8686,-1.269;.3064,-1.6186,-.7461;-1.5199,.0656,2.3589;-2.0676,-.2494,1.6078;3.4199,-.8041,-1.0083;3.4194,-.293,-.1674;3.8027,-1.6614,-.785;-2.7642,-.8983,.0852;-2.478,-.3618,-.6946;-3.6985,-1.1009,-.0446;3.1687,.6928,1.3095;3.619,1.5432,1.2351;2.2124,.8972,1.1983; 0.8000019 0.5392368 0.4875113 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= 513 RedAO= T EigKep= 1.25D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331876257782 -688.349516935611 -0.017640677830 -688.349596293558 -0.000079357946 -688.349611516254 -0.000015222696 -688.349619877903 -0.000008361649 -688.349619933817 -0.000000055913 -688.349619958454 -0.000000024638 -688.349619958647 -0.000000000193 -688.349619959 8 6.858912597561e+02 -2.813133645238e+03 8.460170224961e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT862.200S Sat Oct 1 20:27:07 2022 -19.13010 -19.12474 -19.12375 -19.12328 -19.12292 -19.12198 -19.11920 -19.11621 -19.11609 -1.02746 -1.01990 -1.01461 -1.01243 -1.00921 -1.00542 -1.00082 -0.99662 -0.98873 -0.54519 -0.53762 -0.53556 -0.53099 -0.52942 -0.52688 -0.52474 -0.52288 -0.51577 -0.43464 -0.42855 -0.41489 -0.40827 -0.40659 -0.39742 -0.38890 -0.38264 -0.37270 -0.33038 -0.32693 -0.32595 -0.32398 -0.32262 -0.32180 -0.31999 -0.31827 -0.31501 0.00327 0.03315 0.04373 0.05344 0.06629 0.07281 0.08880 0.10059 0.10712 0.11386 0.12457 0.13083 0.13639 0.14327 0.14457 0.15452 0.16058 0.16139 0.16650 0.17165 0.18188 0.18265 0.18726 0.19952 0.20095 0.20658 0.21462 0.21935 0.22426 0.23415 0.23975 0.24397 0.24952 0.25738 0.26093 0.26516 0.27092 0.27555 0.27724 0.28055 0.28538 0.29158 0.29355 0.30915 0.32341 0.33184 0.35020 0.36162 0.37604 0.39715 0.42378 0.44502 0.46623 0.47205 0.48300 0.48859 0.49124 0.50444 0.51418 0.52435 0.52603 0.53665 0.54617 0.55203 0.55525 0.56481 0.57221 0.57836 0.58499 0.59939 0.61181 0.62518 0.62709 0.64831 0.65376 0.65986 0.68042 0.68775 0.70051 0.70822 0.71900 0.72418 0.73569 0.73959 0.75317 0.75867 0.76035 0.77672 0.78237 0.79534 0.81105 0.82225 0.83242 0.83800 0.84385 0.85467 0.85884 0.87365 0.87514 0.87998 0.89093 0.89404 0.90209 0.92036 0.92529 0.93233 0.93613 0.95216 0.95901 0.96174 0.96910 0.97126 0.99209 1.00033 1.00958 1.01144 1.01755 1.02597 1.03439 1.03893 1.04256 1.04928 1.05803 1.06793 1.06920 1.07667 1.08793 1.08939 1.09491 1.10577 1.11716 1.12414 1.12853 1.13567 1.15268 1.15656 1.16549 1.17795 1.18216 1.19651 1.20597 1.21471 1.22486 1.24052 1.24743 1.25846 1.26980 1.28300 1.28944 1.30542 1.31323 1.33260 1.33419 1.34293 1.34479 1.35819 1.37730 1.38661 1.39425 1.41409 1.44200 1.45774 1.46408 1.48489 1.48805 1.50677 1.50996 1.52522 1.54338 1.54857 1.55696 1.57592 1.58173 1.58533 1.59712 1.61058 1.61756 1.64874 1.65235 1.66100 1.67857 1.70577 1.71975 1.75907 1.78877 1.81234 1.82774 1.85695 1.86526 1.88154 1.93036 1.95896 1.96640 2.04807 2.07432 2.09895 2.14029 2.17294 2.19115 2.21654 2.26281 2.28025 2.30363 2.32152 2.35053 2.35668 2.38095 2.70240 2.71196 2.72343 2.72892 2.74321 2.75005 2.75516 2.76679 2.76973 2.79181 2.80560 2.82945 2.86007 2.88835 2.93931 2.97094 2.99874 3.00692 3.11092 3.11704 3.12929 3.14644 3.15529 3.16757 3.17908 3.19091 3.20578 3.23866 3.25709 3.25910 3.26664 3.27960 3.30127 3.32064 3.32527 3.33668 3.34603 3.34755 3.36479 3.37047 3.37493 3.40219 3.40596 3.41417 3.43712 3.45317 3.46183 3.47007 3.47490 3.48357 3.49624 3.50382 3.52177 3.53058 3.54227 3.55446 3.56673 3.57853 3.58690 3.58754 3.62235 3.67732 3.71548 3.77215 3.79020 3.79308 3.83375 3.84685 3.85873 3.92177 3.95551 3.99029 4.01467 4.02044 4.02731 4.04348 4.06200 4.08602 4.11113 4.13969 4.14225 4.16310 4.16943 4.19216 4.20812 4.22016 4.22783 4.24124 4.26810 4.28900 4.30139 4.32382 4.32642 4.33720 4.34232 4.37378 4.41463 4.44472 4.48482 4.62722 4.63669 4.64004 4.64988 4.65672 4.66381 4.74867 4.76193 4.77932 4.81077 4.85323 4.86210 4.87325 4.89875 4.90546 4.92775 4.95041 4.95931 5.01738 5.02490 5.02966 5.03290 5.04822 5.05000 5.07637 5.08225 5.14543 5.14991 5.15664 5.16428 5.16546 5.19763 5.21029 5.24505 5.26296 5.26777 5.27411 5.28447 5.28844 5.29441 5.31602 5.31758 5.32256 5.33253 5.34261 5.35769 5.36167 5.36586 5.37511 5.38930 5.39280 5.40093 5.41182 5.41557 5.43368 5.44971 5.45075 5.46293 5.47105 5.48354 5.50010 5.55827 5.57764 5.58325 5.58441 5.58772 5.59713 5.60677 5.61024 5.61560 5.62025 5.63837 5.64855 5.65044 5.68347 5.69923 5.72952 5.73526 5.74503 5.75942 5.78332 5.79415 5.80583 5.81472 5.85346 5.90893 5.91384 5.94084 5.96699 6.00122 6.93235 6.93714 6.95983 6.96963 6.97069 6.97924 6.99054 6.99336 7.00290 7.01297 7.01832 7.03155 7.06499 7.07217 7.08209 7.11283 7.12435 7.16170 14.35129 14.36100 14.36331 14.36871 14.37307 14.37831 14.38497 14.38785 14.38820 14.39046 14.39296 14.39539 14.40349 14.40923 14.41312 14.42071 14.44268 14.45031 14.45541 14.46272 14.46583 14.47199 14.47851 14.50364 14.51217 14.53673 14.57749 14.67163 14.67558 14.67675 14.68086 14.68666 14.68784 14.70079 14.73270 14.75386 15.05812 15.06090 15.06554 15.06935 15.07158 15.07350 15.07827 15.08583 15.10722 50.00048 50.00479 50.00738 50.02074 50.02640 50.04981 50.07315 50.08126 50.11484 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.924747 0.507747 0.465155 0.481670 0.409693 0.292582 -0.791795 0.291512 -0.745680 0.447288 0.479432 0.286840 -0.781122 0.369002 -0.918343 0.442477 -0.785504 0.466185 -0.774324 0.487343 0.288841 -0.760506 0.460313 0.310713 -0.798895 0.293277 0.500845 -0.00000 -0.6162 1.3507 3.3244 3.6408 -48.7481 -58.2210 -72.6012 4.3959 -5.6255 -1.3805 11.1086 1.6357 -12.7444 4.3959 -5.6255 -1.3805 -41.3423 35.7762 22.5439 45.8180 -20.8561 26.1737 -12.3490 13.6142 0.3711 -4.9785 -1258.1027 -926.2697 -749.5032 72.2728 -0.0635 15.4153 -68.8121 -64.6595 24.1762 -315.6637 -441.0661 -207.8040 59.8064 -4.7895 -10.8048 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF146 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.34962 RMSD=7.705e-09 Dipole=1.1818406,-0.3520276,-0.7287817 Quadrupole=-3.4474332,8.3531405,-4.9057073,1.1901366,5.7927872,4.5963314 PG=C01 [X(H18O9)] 0 1.3443118581 0.3823044823 0.0402372467 0 0.3817678489 0.4767161503 0.2201570169 0 1.3990011008 -0.3028884425 -0.6635287311 0 -1.3548455297 1.7528564923 0.4101136316 0 0.0488858481 -1.5150472565 2.1729560108 0 2.1071434037 -2.237463438 -1.6856647858 0 1.862341444 -1.1707808288 2.2687610176 0 2.0802941656 -0.6040528886 3.0188172738 0 -2.0988862813 -0.5895330798 -1.835378719 0 -1.7136761692 -1.4124752245 -1.4645879055 0 1.7898972083 -0.5623473969 1.4986525314 0 -1.4894790576 -0.3268968941 -2.5364994871 0 -0.9014256265 -1.5916226011 1.9464787213 0 -1.1298565983 -0.7108938083 1.5918751328 0 -1.3934044282 0.7748649666 0.4939615054 0 -1.7128188858 0.4268226194 -0.3655366834 0 1.332455534 -1.6773560444 -1.8187153588 0 0.5914390376 -2.1592714993 -1.3922917234 0 -0.9683141597 3.5043301537 0.267521541 0 -0.0602967136 3.4240160171 -0.1031188265 0 -1.492751915 3.9161194787 -0.4301174947 0 -0.886349809 -2.7234535963 -0.5422326166 0 -0.8957507135 -2.416590619 0.3977690254 0 -1.1997901914 -3.6359389777 -0.53986171 0 1.585219626 3.0295681386 -0.6968072142 0 2.2584745615 3.4390602243 -0.1395231476 0 1.6073582454 2.072959331 -0.4665448563