Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF154 water EM64L-G16RevC.01 30-Sep-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:1.4202,2.7058,1.3385;.5165,2.3238,1.345;1.357,3.4545,.7366;-.2252,-1.7736,-1.9418;-1.662,-2.375,-.3355;-1.3962,1.1587,-.4864;1.4579,-1.4868,.6565;2.1793,-2.05,.9541;-1.0315,1.5137,1.193;-1.7531,1.9593,1.6484;1.8792,-.647,.3207;-.9774,.6038,1.595;-2.4117,-2.278,.2913;-2.9534,-1.5792,-.088;-.1728,-2.4878,-1.298;.4667,-2.1627,-.6273;-1.5513,.9065,-1.4219;-1.7537,-.0329,-1.3826;.9247,.938,-2.5462;.0215,.9414,-2.1561;1.0461,1.8286,-2.8884;-.8171,-.948,2.1354;.0501,-1.1645,1.7383;-1.4524,-1.4264,1.5624;2.4793,.7389,-.3011;1.9527,.8361,-1.1247;2.1538,1.4504,.289; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211449/Gau-17598.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211449/" 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 CONF154 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 2 4 5 5 6 6 7 7 7 7 9 9 11 12 13 13 15 17 17 19 19 19 22 22 25 25 2 3 27 9 15 13 15 9 17 8 11 16 23 10 12 25 22 14 24 16 18 20 20 21 26 23 24 26 27 0.9812 0.9627 1.7932 1.7537 0.963 0.982 1.7767 1.7548 0.9813 0.9624 0.9977 1.7571 1.8045 0.9627 0.9963 1.6332 1.651 0.9621 1.8059 0.9821 0.9618 1.7361 0.9839 0.9617 1.7572 0.9781 0.9801 0.9824 0.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 8 8 11 11 16 2 2 2 6 6 10 5 5 14 4 4 5 6 6 18 20 20 21 12 12 23 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 11 16 23 16 23 23 6 10 12 10 12 12 14 24 24 5 16 16 18 20 20 21 26 26 23 24 24 26 27 27 104.2702 96.2106 101.8557 106.2718 115.0688 120.2569 108.4283 112.3868 93.8165 111.0937 114.0079 109.8178 112.9927 102.2761 105.814 104.4771 95.1826 103.5356 105.6339 104.2705 98.9063 104.1996 104.7616 103.1493 104.7015 102.503 105.5282 99.2792 101.8009 103.2602 101.901 105.3563 104.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 7 9 7 17 7 13 19 1 1 13 9 7 9 7 17 7 13 19 1 2 5 6 11 12 16 20 23 24 26 27 2 5 6 11 12 16 20 23 24 26 27 9 15 17 25 22 15 19 22 22 25 25 9 15 17 25 22 15 19 22 22 25 25 7 1 5 4 4 6 1 1 6 2 5 7 1 5 4 4 6 1 1 6 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6178 177.0235 176.2156 175.0431 174.7757 179.0649 178.6409 174.893 178.4504 175.5252 184.5893 175.0094 183.0829 178.4839 178.2695 183.8146 178.0734 167.0267 188.1722 176.0379 178.2971 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 3 3 3 27 27 27 2 2 3 3 8 8 11 11 23 23 8 8 11 11 16 16 8 8 16 16 23 23 2 2 10 10 12 12 2 2 6 6 10 10 14 14 24 24 5 5 14 14 6 6 18 18 20 20 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 9 9 9 9 9 9 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 22 22 22 22 19 19 19 19 25 25 25 25 6 10 12 6 10 12 11 26 11 26 4 5 4 5 4 5 12 24 12 24 12 24 26 27 26 27 26 27 18 20 18 20 18 20 23 24 23 24 23 24 4 16 4 16 12 23 12 23 21 26 21 26 11 27 11 27 54.2464 -75.0545 165.231 -48.4585 -177.7595 62.526 -44.5498 61.2795 -150.1957 -44.3663 -131.4863 121.0141 -11.264 -118.7637 103.0474 -4.4522 145.1423 -112.26 15.9822 118.58 -93.8876 8.7101 135.1863 -116.1699 10.9853 119.6291 -89.9829 18.661 127.5432 20.5912 -102.0215 151.0265 11.1964 -95.7556 -42.6397 -147.8528 73.8558 -31.3574 -167.6213 87.1655 5.5051 112.4647 -98.8132 8.1463 87.215 -13.7117 -18.1809 -119.1075 -90.855 19.0806 160.6649 -89.3995 57.6246 -51.1112 166.9138 58.178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 604.7242976805 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= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 66 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00154 0.00246 0.00284 0.00338 0.00397 0.00536 0.00567 0.00627 0.00744 0.00836 0.00986 0.01106 0.01160 0.01386 0.01608 0.01954 0.02083 0.02312 0.02478 0.02909 0.03184 0.03453 0.03746 0.03976 0.04158 0.04334 0.04448 0.04661 0.04995 0.05057 0.05084 0.05317 0.05704 0.05853 0.06051 0.06072 0.06139 0.06466 0.06662 0.06728 0.06910 0.06927 0.07202 0.07322 0.07460 0.07515 0.07604 0.08514 0.08703 0.09075 0.09649 0.09870 0.10278 0.11343 0.11978 0.44676 0.46144 0.46665 0.47486 0.48575 0.49803 0.49959 0.50498 0.51140 0.51612 0.53569 0.54775 0.54933 0.55130 0.55309 0.55588 0.58425 0.62527 0.97726 -1.96746444e-07 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 1.85844 1.82399 3.40412 3.34972 1.85124 1.86444 3.35211 3.34095 1.86005 1.82298 1.87105 3.53275 3.42663 1.82428 1.87679 3.27605 3.22746 1.82432 3.46015 1.84741 1.82406 3.29121 1.86661 1.82344 3.45475 1.85193 1.85416 1.85070 1.85559 1.83364 1.74194 1.90273 1.86044 2.18935 2.18806 1.68721 1.91975 1.55093 1.75595 2.02537 1.93604 2.03562 1.85103 1.85366 1.82948 1.61918 1.82583 1.75104 1.80796 1.76032 1.83655 1.87457 1.93145 1.85526 1.86711 2.10374 1.82772 1.75306 1.81617 1.75584 1.84536 1.82891 3.04117 3.04802 3.13468 2.98479 3.04431 2.89813 3.07469 3.11550 3.05441 3.09132 3.07160 3.18320 3.04204 3.24250 3.08131 3.15848 3.06363 3.07275 2.99167 3.26849 3.00037 3.17077 0.90034 -1.32428 2.83695 -1.05359 3.00498 0.88303 -0.91192 0.91593 -2.82254 -0.99469 -2.22978 2.28681 -0.22768 -1.99427 1.69008 -0.07651 2.23394 -2.25061 -0.04668 1.75195 -1.71846 0.08017 2.53768 -1.86572 0.27746 2.15725 -1.27945 0.60033 2.98474 0.92925 -1.09779 3.12990 0.98026 -1.07523 -0.39085 -2.25781 1.47092 -0.39604 -2.64052 1.77571 0.21774 2.06047 -1.60793 0.23480 1.69258 -0.16737 -0.14533 -2.00528 -2.71421 -0.43912 1.58814 -2.41995 1.57401 -0.30885 -2.57074 1.82958 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00006 -0.00003 -0.00113 -0.00009 0.00011 -0.00029 0.00462 0.00300 -0.00024 -0.00002 -0.00008 0.00373 0.00146 0.00002 0.00031 0.00076 -0.00241 -0.00004 0.00494 -0.00030 -0.00008 0.00041 0.00005 0.00002 -0.00178 -0.00012 -0.00023 0.00018 0.00008 0.00032 0.00035 0.00032 0.00037 0.00268 -0.00041 0.00203 -0.00169 -0.00278 0.00458 -0.00321 -0.00239 0.00121 -0.00041 0.00026 0.00041 -0.00189 0.00030 -0.00060 -0.00014 0.00161 -0.00024 -0.00282 -0.00865 -0.00001 0.00048 -0.00665 0.00220 0.00142 0.00027 -0.00159 -0.00056 0.00022 -0.00073 0.00005 -0.00055 -0.00041 0.00045 -0.00117 0.00057 -0.00064 -0.00105 0.00270 -0.00017 0.00068 -0.00086 -0.00041 -0.00024 -0.00206 -0.00127 -0.00191 0.00266 0.00054 0.00091 0.00296 0.00530 0.00207 0.00595 0.00488 0.00165 0.00553 -0.00604 -0.00793 -0.00695 -0.00885 -0.00281 -0.00221 0.00042 0.00102 -0.00143 -0.00083 -0.00230 0.00023 0.00069 0.00322 -0.00094 0.00159 0.00546 0.00498 0.00111 0.00063 0.00351 0.00303 -0.01310 -0.00128 -0.01276 -0.00094 -0.01218 -0.00036 -0.00509 -0.00644 -0.00086 -0.00221 0.00114 -0.00021 0.00176 0.00189 0.00206 0.00220 0.00030 -0.00219 0.00040 -0.00209 0.00576 -0.00139 0.01205 0.00490 0.00490 0.00548 0.00089 0.00148 -0.00009 0.00003 0.00132 0.00052 -0.00006 0.00037 -0.00461 -0.00279 0.00025 0.00003 0.00011 -0.00434 -0.00169 -0.00001 -0.00024 -0.00089 0.00206 0.00004 -0.00540 0.00031 0.00005 -0.00051 -0.00006 -0.00001 0.00211 0.00011 0.00028 -0.00021 -0.00009 -0.00028 -0.00009 0.00007 -0.00036 -0.00351 0.00095 -0.00179 0.00194 0.00252 -0.00471 0.00392 0.00266 -0.00117 -0.00055 -0.00031 -0.00037 0.00164 0.00015 0.00019 0.00009 -0.00143 0.00026 0.00306 0.00838 -0.00008 -0.00048 0.00732 -0.00186 -0.00081 -0.00023 0.00171 0.00059 -0.00028 0.00045 -0.00010 0.00039 0.00010 -0.00003 0.00143 -0.00053 0.00042 0.00071 -0.00298 0.00039 -0.00052 0.00070 0.00047 -0.00003 0.00178 0.00125 0.00224 -0.00270 -0.00074 -0.00112 -0.00288 -0.00476 -0.00192 -0.00651 -0.00482 -0.00198 -0.00656 0.00612 0.00820 0.00671 0.00879 0.00245 0.00223 -0.00087 -0.00109 0.00121 0.00098 0.00292 0.00111 -0.00097 -0.00278 0.00049 -0.00132 -0.00634 -0.00592 -0.00118 -0.00077 -0.00334 -0.00292 0.01296 0.00135 0.01350 0.00188 0.01211 0.00050 0.00586 0.00684 0.00123 0.00221 -0.00122 -0.00024 -0.00161 -0.00184 -0.00229 -0.00252 0.00001 0.00202 -0.00011 0.00190 -0.00641 0.00144 -0.01286 -0.00500 -0.00508 -0.00566 -0.00070 -0.00128 -0.00003 -0.00000 0.00019 0.00044 0.00005 0.00008 0.00001 0.00021 0.00001 0.00002 0.00003 -0.00060 -0.00023 0.00001 0.00007 -0.00013 -0.00035 -0.00000 -0.00046 0.00001 -0.00003 -0.00010 -0.00002 0.00001 0.00032 -0.00001 0.00004 -0.00003 -0.00001 0.00005 0.00027 0.00039 0.00001 -0.00082 0.00053 0.00025 0.00025 -0.00026 -0.00013 0.00072 0.00026 0.00003 -0.00096 -0.00005 0.00005 -0.00025 0.00045 -0.00041 -0.00005 0.00019 0.00005 0.00024 -0.00026 -0.00008 0.00000 0.00068 0.00034 0.00061 0.00004 0.00012 0.00004 -0.00005 -0.00028 -0.00005 -0.00017 -0.00031 0.00042 0.00026 0.00004 -0.00021 -0.00034 -0.00028 0.00023 0.00016 -0.00015 0.00006 -0.00027 -0.00028 -0.00002 0.00032 -0.00005 -0.00020 -0.00022 0.00008 0.00054 0.00014 -0.00055 0.00007 -0.00033 -0.00103 0.00008 0.00026 -0.00024 -0.00006 -0.00035 0.00002 -0.00045 -0.00008 -0.00022 0.00016 0.00061 0.00134 -0.00028 0.00044 -0.00045 0.00027 -0.00088 -0.00094 -0.00008 -0.00014 0.00017 0.00011 -0.00013 0.00007 0.00073 0.00094 -0.00006 0.00015 0.00077 0.00040 0.00037 0.00000 -0.00008 -0.00045 0.00015 0.00005 -0.00023 -0.00033 0.00031 -0.00017 0.00029 -0.00019 -0.00067 0.00004 -0.00080 -0.00009 -0.00018 -0.00018 0.00020 0.00020 1.85841 1.82398 3.40431 3.35016 1.85129 1.86453 3.35211 3.34116 1.86006 1.82300 1.87108 3.53215 3.42640 1.82429 1.87686 3.27592 3.22712 1.82432 3.45969 1.84742 1.82403 3.29111 1.86659 1.82345 3.45507 1.85192 1.85421 1.85067 1.85557 1.83369 1.74221 1.90312 1.86045 2.18852 2.18859 1.68745 1.92000 1.55067 1.75582 2.02609 1.93631 2.03566 1.85007 1.85361 1.82952 1.61893 1.82628 1.75063 1.80791 1.76050 1.83660 1.87481 1.93119 1.85518 1.86712 2.10442 1.82806 1.75367 1.81621 1.75597 1.84540 1.82885 3.04089 3.04797 3.13451 2.98447 3.04473 2.89839 3.07474 3.11529 3.05407 3.09104 3.07183 3.18336 3.04189 3.24255 3.08104 3.15820 3.06361 3.07307 2.99162 3.26829 3.00015 3.17085 0.90088 -1.32414 2.83640 -1.05352 3.00464 0.88200 -0.91185 0.91619 -2.82278 -0.99475 -2.23013 2.28684 -0.22813 -1.99435 1.68986 -0.07636 2.23456 -2.24927 -0.04696 1.75239 -1.71891 0.08044 2.53679 -1.86667 0.27739 2.15711 -1.27928 0.60045 2.98461 0.92933 -1.09706 3.13085 0.98019 -1.07509 -0.39008 -2.25741 1.47129 -0.39604 -2.64060 1.77526 0.21788 2.06052 -1.60816 0.23447 1.69289 -0.16754 -0.14505 -2.00547 -2.71488 -0.43907 1.58734 -2.42004 1.57383 -0.30903 -2.57055 1.82978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.001618 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.828945e-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 2 4 5 5 6 6 7 7 7 7 9 9 11 12 13 13 15 17 17 19 19 19 22 22 25 25 2 3 27 9 15 13 15 9 17 8 11 16 23 10 12 25 22 14 24 16 18 20 20 21 26 23 24 26 27 0.9834 0.9652 1.8014 1.7726 0.9796 0.9866 1.7739 1.768 0.9843 0.9647 0.9901 1.8695 1.8133 0.9654 0.9932 1.7336 1.7079 0.9654 1.831 0.9776 0.9652 1.7416 0.9878 0.9649 1.8282 0.98 0.9812 0.9793 0.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 8 8 11 11 16 2 2 2 6 6 10 5 5 14 4 4 5 6 6 18 20 20 21 12 12 23 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 11 16 23 16 23 23 6 10 12 10 12 12 14 24 24 5 16 16 18 20 20 21 26 26 23 24 24 26 27 27 105.06 99.8056 109.0185 106.5953 125.4404 125.3668 96.6698 109.9934 88.8615 100.6087 116.0452 110.9272 116.6327 106.056 106.207 104.8213 92.7721 104.6125 100.3269 103.5886 100.8586 105.2264 107.4049 110.664 106.2987 106.9778 120.5353 104.7206 100.4427 104.059 100.6024 105.7314 104.7886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 7 9 7 17 7 13 19 1 1 13 9 7 9 7 17 7 13 19 2 5 6 11 12 16 20 23 24 26 27 2 5 6 11 12 16 20 23 24 26 9 15 17 25 22 15 19 22 22 25 25 9 15 17 25 22 15 19 22 22 25 7 1 5 4 4 6 1 1 6 2 5 7 1 5 4 4 6 1 1 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.6389 179.6037 171.0156 174.426 166.0506 176.167 178.5051 175.0047 177.1194 175.9897 182.3842 174.2959 185.7815 176.5462 180.9677 175.533 176.0554 171.41 187.2709 171.9084 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 3 3 3 27 27 27 2 2 3 3 8 8 11 11 23 23 8 8 11 11 16 16 8 8 16 16 23 23 2 2 10 10 12 12 2 2 6 6 10 10 14 14 24 24 5 5 14 14 6 6 18 18 20 20 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 9 9 9 9 9 9 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 22 22 22 22 19 19 19 19 25 25 25 6 10 12 6 10 12 11 26 11 26 4 5 4 5 4 5 12 24 12 24 12 24 26 27 26 27 26 27 18 20 18 20 18 20 23 24 23 24 23 24 4 16 4 16 12 23 12 23 21 26 21 26 11 27 11 51.5857 -75.8758 162.5454 -60.366 172.1725 50.5937 -52.2494 52.4788 -161.7197 -56.9916 -127.7571 131.0248 -13.0452 -114.2632 96.8342 -4.3839 127.9956 -128.9504 -2.6748 100.3792 -98.4606 4.5935 145.3981 -106.8981 15.8976 123.6013 -73.3071 34.3966 171.013 53.2422 -62.8989 179.3303 56.1646 -61.6062 -22.3942 -129.3632 84.2776 -22.6913 -151.2905 101.7405 12.4753 118.0561 -92.1278 13.453 96.9777 -9.5893 -8.3269 -114.894 -155.513 -25.1595 90.9937 -138.6527 90.1841 -17.6959 -147.2926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256710234 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:1.4202,2.7058,1.3385;.5165,2.3238,1.345;1.357,3.4545,.7366;-.2252,-1.7736,-1.9418;-1.662,-2.375,-.3355;-1.3962,1.1587,-.4864;1.4579,-1.4868,.6565;2.1793,-2.05,.9541;-1.0315,1.5137,1.193;-1.7531,1.9593,1.6484;1.8792,-.647,.3207;-.9774,.6038,1.595;-2.4117,-2.278,.2913;-2.9534,-1.5792,-.088;-.1728,-2.4878,-1.298;.4667,-2.1627,-.6273;-1.5513,.9065,-1.4219;-1.7537,-.0329,-1.3826;.9247,.938,-2.5462;.0215,.9414,-2.1561;1.0461,1.8286,-2.8884;-.8171,-.9481,2.1354;.0501,-1.1645,1.7383;-1.4524,-1.4264,1.5624;2.4793,.7389,-.3011;1.9527,.8361,-1.1247;2.1539,1.4504,.289; 0.000000 0.981159 0.000000 0.962699 1.534640 0.000000 5.790715 5.304895 6.083587 0.000000 6.173818 5.445009 6.651767 2.237436 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3.810779 1.757112 2.333830 4.367390 5.205534 2.278452 3.831090 3.023548 3.511174 0.982083 0.000000 4.436997 3.733685 4.428256 3.035158 3.458443 0.981266 4.370757 5.320245 2.734339 3.252094 4.149553 3.085870 3.717066 3.150251 3.665706 3.758234 0.000000 4.997834 4.260020 5.131216 2.383056 2.567078 1.533312 4.072606 4.999786 3.089894 3.627164 4.059096 3.142276 2.876655 2.346548 2.921088 3.168059 0.961834 0.000000 4.296646 4.150753 4.158874 3.006764 4.749121 3.110981 4.052316 4.770232 4.259064 5.080247 3.412100 4.569383 5.433763 5.236341 3.807797 3.675187 2.719536 3.077443 0.000000 4.157116 3.796586 4.057959 2.734593 4.140865 2.201127 3.983736 4.824805 3.557055 4.319712 3.479753 3.896454 4.719574 4.413661 3.540301 3.488727 1.736075 2.167674 0.983899 0.000000 4.333133 4.295101 3.985098 3.935497 5.614348 3.490457 4.871103 5.576136 4.590556 5.332520 4.137744 5.069084 6.239456 5.954121 4.758874 4.623779 3.122091 3.683964 0.961735 1.540544 0.000000 4.357878 3.620490 5.105440 4.201816 2.975766 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3.977312 4.892293 0.982391 0.000000 1.793224 2.135183 2.202677 4.585898 5.439106 3.645418 3.040762 3.563123 3.311708 4.167911 2.115498 3.496739 5.894476 5.950163 4.841623 4.091532 4.117213 4.501491 3.132375 3.284021 3.386192 4.241250 3.655658 4.785692 0.979977 1.554423 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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0.6287373 0.5908242 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= 2.48D-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 -8.95767950e-01 -2.16987759e-01 -2.06420650e+00 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 0.002379340 -0.000324808 0.001108722 -0.002689417 -0.001384327 -0.000001664 0.000548587 0.002900672 -0.001068913 -0.000158003 0.001792447 -0.002349343 0.002085543 -0.000620453 -0.001748483 0.000329159 0.000949662 0.003145587 -0.001706160 -0.000664742 0.000878051 0.001799122 -0.001647267 0.000948288 0.000810712 0.000767674 -0.000926460 -0.002031455 0.001709353 0.001191587 0.000546925 -0.000517567 0.000160686 -0.000031831 0.000032283 0.000508545 -0.000833423 -0.001440407 0.002200044 -0.003034758 0.002059270 -0.000752196 -0.001398748 -0.001855727 -0.000330951 0.001621463 0.000870383 0.001872971 -0.000023542 0.002024334 -0.002703537 -0.001457366 -0.004447970 -0.000725310 0.001989017 -0.002304722 -0.000520377 -0.002283828 -0.000136535 0.000649999 0.000759174 0.002987114 -0.001968837 -0.000282518 -0.000242140 0.002509760 0.002456277 -0.000695816 -0.001182042 -0.001370144 -0.001268789 -0.000404864 0.002675370 -0.000145279 -0.000135612 -0.000526118 0.000067616 -0.001594598 -0.000173378 0.001535740 0.001238946 0.004447970 0.001587949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.328588179725 -688.328625332112 -0.000037152387 -688.328625123551 0.000000208561 -688.328625894001 -0.000000770450 -688.328625899991 -0.000000005990 -688.328625900823 -0.000000000832 -688.328625900935 -0.000000000112 -688.328625901 7 6.859594701424e+02 -2.838595987897e+03 8.585152238822e+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) PT29949.400S Fri Sep 30 09:38:29 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 -0.712306 0.403546 0.304129 0.311227 0.391332 0.407415 -0.793499 0.338975 -0.778090 0.337086 0.433976 0.443799 -0.706915 0.304429 -0.707100 0.413460 -0.687791 0.294601 -0.752901 0.414421 0.318462 -0.783956 0.381146 0.410927 -0.816426 0.419595 0.410458 -0.00000 -19.13012 -19.12850 -19.12627 -19.12562 -19.12269 -19.12112 -19.11411 -19.11388 -19.11221 -1.02843 -1.02055 -1.01874 -1.01400 -1.00978 -1.00423 -0.99932 -0.99416 -0.98973 -0.54116 -0.53876 -0.53816 -0.53335 -0.53101 -0.52800 -0.52461 -0.52211 -0.51992 -0.44083 -0.42860 -0.42006 -0.40892 -0.40005 -0.39810 -0.38580 -0.38270 -0.36812 -0.32961 -0.32854 -0.32710 -0.32478 -0.32122 -0.32013 -0.31716 -0.31616 -0.31370 0.00069 0.03795 0.04375 0.04996 0.07450 0.08216 0.09445 0.09997 0.10572 0.12095 0.12638 0.13413 0.13792 0.14073 0.14560 0.15000 0.15501 0.17370 0.17613 0.18005 0.18688 0.19449 0.20421 0.20712 0.21171 0.21816 0.22448 0.23172 0.23417 0.24072 0.24424 0.25313 0.25808 0.26351 0.26681 0.27115 0.27381 0.28186 0.28615 0.29245 0.29345 0.29950 0.30041 0.30714 0.32654 0.33130 0.38084 0.39529 0.44139 0.44951 0.45628 0.46807 0.49650 0.50148 0.51214 0.52696 0.53403 0.54697 0.55513 0.57013 0.57662 0.58110 0.59310 0.60740 0.61432 0.62064 0.63073 0.64411 0.64962 0.66568 0.67629 0.68281 0.94221 0.94631 0.96209 0.96386 0.97769 0.97917 0.99489 0.99910 1.01404 1.02351 1.02883 1.03405 1.04495 1.05118 1.05754 1.06916 1.07612 1.08169 1.08856 1.08955 1.09484 1.10999 1.11237 1.12092 1.12969 1.13874 1.15221 1.22465 1.23911 1.25835 1.26099 1.27800 1.29323 1.30191 1.30978 1.31517 1.32781 1.32934 1.34656 1.34833 1.36295 1.38535 1.39804 1.41447 1.42166 1.43725 1.45142 1.46011 1.47284 1.48343 1.50327 1.53097 1.55121 1.56069 1.57447 1.59408 1.60510 1.62534 1.64916 1.65238 1.68335 1.68684 1.70717 1.71838 1.73285 1.74604 1.76749 1.77159 1.79119 1.80999 1.82662 1.84095 2.01814 2.03507 2.04475 2.05154 2.05824 2.08463 2.19696 2.23865 2.28062 2.30322 2.32612 2.34748 2.35891 2.36630 2.38293 2.41613 2.43302 2.47095 2.54097 2.55363 2.57194 2.60123 2.62708 2.66423 2.69115 2.69864 2.71100 2.72319 2.73574 2.75270 2.77947 2.78609 2.80710 2.83714 2.83835 2.86748 3.07312 3.07793 3.08161 3.09124 3.09552 3.09902 3.10789 3.11212 3.13082 3.13294 3.13800 3.15194 3.15999 3.16665 3.16931 3.18044 3.18906 3.19515 3.29030 3.29995 3.31270 3.31757 3.32282 3.33198 3.35078 3.36568 3.38010 3.67444 3.69576 3.70321 3.71459 3.72047 3.73288 3.74041 3.76096 3.76743 3.90336 3.90505 3.91038 3.91820 3.92055 3.93522 3.93897 3.94450 3.95903 4.99727 5.00809 5.01593 5.02348 5.02987 5.03593 5.04393 5.05497 5.06183 5.36222 5.38322 5.40777 5.41947 5.44198 5.44966 5.47320 5.47890 5.50371 5.64686 5.66764 5.66857 5.67638 5.68346 5.69157 5.69946 5.75350 5.76510 49.88270 49.89138 49.91248 49.92339 49.92459 49.93448 49.94050 49.95125 49.97163 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 -0.742292 0.415387 0.314531 0.388992 0.391337 0.403520 -0.779861 0.352700 -0.764106 0.337681 0.407358 0.431807 -0.702492 0.302719 -0.746035 0.364632 -0.703396 0.306602 -0.764775 0.420722 0.345397 -0.781518 0.394967 0.389850 -0.775842 0.379007 0.413109 -0.00000 -1.19743379e+00 -1.65230866e+00 -1.52299847e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0436 -4.1997 -3.8711 6.4720 -80.4113 -53.7790 -56.9916 6.5236 -1.4923 6.5192 -16.6840 9.9483 6.7357 6.5236 -1.4923 6.5192 -73.5669 -44.1165 -50.3682 0.9431 -26.3534 -24.0130 2.0673 30.2580 24.4089 27.4878 -1391.0881 -755.3476 -662.1199 77.6622 89.6931 53.7523 50.6238 -35.6107 6.1693 -389.1568 -347.1044 -213.6159 27.2251 -43.8248 4.6176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3286259 4.112E-9 1.633E-5 1.9946203,-5.1488473,3.1542269,-11.5869442,1.6984802,-2.7764409 C01 [X(H18O9)] -1.2079556 2.0936736 -0.8005436 -0.000013511 0.000004672 -0.000011552 0.000008776 0.000007388 -0.000001523 -0.000000216 0.000005362 -0.000011385 -0.000010105 0.000004638 0.000008181 -0.000012975 0.000006907 0.000016756 -0.000019597 -0.000011760 -0.000032384 -0.000014217 0.000029968 0.000021904 0.000020832 -0.000012495 -0.000029351 0.000033449 0.000039259 0.000044444 -0.000017714 -0.000009174 -0.000007676 0.000024694 0.000019006 -0.000007026 -0.000014129 -0.000047420 -0.000002988 -0.000004146 -0.000005317 -0.000002394 -0.000003822 -0.000003825 0.000005199 0.000035834 -0.000024268 -0.000000788 0.000014538 -0.000010536 0.000000106 -0.000004315 -0.000010799 0.000004225 -0.000006935 -0.000007599 0.000013045 -0.000004840 0.000009157 0.000000241 0.000004715 -0.000011369 0.000000338 -0.000016422 -0.000007887 -0.000009455 0.000026626 0.000038055 -0.000014048 -0.000024426 -0.000006366 0.000009878 0.000010147 -0.000006332 0.000011079 -0.000005359 0.000000813 0.000000668 -0.000003641 -0.000001549 0.000005362 -0.000003241 0.000011469 -0.000010857 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:1.3722,2.6953,1.2184;.463,2.3361,1.3254;1.264,3.5008,.6978;.348,-1.4554,-1.816;-1.3696,-2.1857,-.6999;-1.5743,1.5018,-.2793;1.7116,-1.6015,.9361;2.4641,-2.0323,1.359;-1.113,1.5312,1.4271;-1.7488,1.9203,2.0406;2.057,-.7708,.5225;-1.0096,.582,1.7001;-2.2173,-2.0757,-.2072;-2.6261,-1.29,-.5914;.2628,-2.3281,-1.3791;.8068,-2.235,-.5722;-1.7345,1.4863,-1.2504;-2.5216,.9403,-1.3688;.4623,.2862,-2.3311;-.3494,.7377,-1.995;.5676,.566,-3.2485;-.8083,-1.0861,2.0068;.1078,-1.2833,1.7199;-1.3677,-1.4663,1.2959;2.4251,.6691,-.3699;1.7874,.5909,-1.1091;2.0877,1.4133,.1745; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF154 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:1.3722,2.6953,1.2184;.463,2.3361,1.3254;1.264,3.5008,.6978;.348,-1.4554,-1.816;-1.3696,-2.1857,-.6999;-1.5743,1.5018,-.2793;1.7116,-1.6015,.9361;2.4641,-2.0323,1.359;-1.113,1.5312,1.4271;-1.7488,1.9203,2.0406;2.057,-.7708,.5225;-1.0096,.582,1.7001;-2.2173,-2.0757,-.2072;-2.6261,-1.29,-.5914;.2628,-2.3281,-1.3791;.8068,-2.235,-.5722;-1.7345,1.4863,-1.2504;-2.5216,.9403,-1.3688;.4623,.2862,-2.3311;-.3494,.7377,-1.995;.5676,.566,-3.2485;-.8083,-1.0861,2.0068;.1078,-1.2833,1.7199;-1.3677,-1.4663,1.2959;2.4251,.6691,-.3699;1.7874,.5909,-1.1091;2.0877,1.4133,.1745; Optimization 9Agua-solo CONF154 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/CONF154/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 2 4 5 5 6 6 7 7 7 7 9 9 11 12 13 13 15 17 17 19 19 19 22 22 25 25 2 3 27 9 15 13 15 9 17 8 11 16 23 10 12 25 22 14 24 16 18 20 20 21 26 23 24 26 27 0.9834 0.9652 1.8014 1.7726 0.9796 0.9866 1.7739 1.768 0.9843 0.9647 0.9901 1.8695 1.8133 0.9654 0.9932 1.7336 1.7079 0.9654 1.831 0.9776 0.9652 1.7416 0.9878 0.9649 1.8282 0.98 0.9812 0.9793 0.9819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 8 8 8 11 11 16 2 2 2 6 6 10 5 5 14 4 4 5 6 6 18 20 20 21 12 12 23 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 11 16 23 16 23 23 6 10 12 10 12 12 14 24 24 5 16 16 18 20 20 21 26 26 23 24 24 26 27 27 105.06 99.8056 109.0185 106.5953 125.4404 125.3668 96.6698 109.9934 88.8615 100.6087 116.0452 110.9272 116.6327 106.056 106.207 104.8213 92.7721 104.6125 100.3269 103.5886 100.8586 105.2264 107.4049 110.664 106.2987 106.9778 120.5353 104.7206 100.4427 104.059 100.6024 105.7314 104.7886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 7 9 7 17 7 13 19 1 1 13 9 7 9 7 17 7 13 19 1 2 5 6 11 12 16 20 23 24 26 27 2 5 6 11 12 16 20 23 24 26 27 9 15 17 25 22 15 19 22 22 25 25 9 15 17 25 22 15 19 22 22 25 25 7 1 5 4 4 6 1 1 6 2 5 7 1 5 4 4 6 1 1 6 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6389 179.6037 171.0156 174.426 166.0506 176.167 178.5051 175.0047 177.1194 175.9897 182.3842 174.2959 185.7815 176.5462 180.9677 175.533 176.0554 171.41 187.2709 171.9084 181.6719 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 3 3 3 27 27 27 2 2 3 3 8 8 11 11 23 23 8 8 11 11 16 16 8 8 16 16 23 23 2 2 10 10 12 12 2 2 6 6 10 10 14 14 24 24 5 5 14 14 6 6 18 18 20 20 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 9 9 9 9 9 9 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 22 22 22 22 19 19 19 19 25 25 25 25 6 10 12 6 10 12 11 26 11 26 4 5 4 5 4 5 12 24 12 24 12 24 26 27 26 27 26 27 18 20 18 20 18 20 23 24 23 24 23 24 4 16 4 16 12 23 12 23 21 26 21 26 11 27 11 27 51.5857 -75.8758 162.5454 -60.366 172.1725 50.5937 -52.2494 52.4788 -161.7197 -56.9916 -127.7571 131.0248 -13.0452 -114.2632 96.8342 -4.3839 127.9956 -128.9504 -2.6748 100.3792 -98.4606 4.5935 145.3981 -106.8981 15.8976 123.6013 -73.3071 34.3966 171.013 53.2422 -62.8989 179.3303 56.1646 -61.6062 -22.3942 -129.3632 84.2776 -22.6913 -151.2905 101.7405 12.4753 118.0561 -92.1278 13.453 96.9777 -9.5893 -8.3269 -114.894 -155.513 -25.1595 90.9937 -138.6527 90.1841 -17.6959 -147.2926 104.8274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00082 0.00101 0.00157 0.00175 0.00212 0.00245 0.00267 0.00293 0.00330 0.00393 0.00490 0.00529 0.00574 0.00611 0.00654 0.00692 0.00812 0.00853 0.00871 0.00916 0.00957 0.01031 0.01105 0.01141 0.01174 0.01226 0.01280 0.01316 0.01343 0.01397 0.01459 0.01461 0.01540 0.01557 0.01607 0.01702 0.01774 0.01803 0.01968 0.02030 0.02055 0.02120 0.02380 0.02898 0.03998 0.04454 0.04527 0.04657 0.04840 0.05929 0.06276 0.06326 0.06582 0.07225 0.08243 0.38302 0.41598 0.42309 0.42696 0.44025 0.44236 0.44766 0.44850 0.45107 0.46243 0.47071 0.47608 0.52538 0.52595 0.52652 0.52679 0.52839 0.52852 0.69325 Angle between quadratic step and forces= 56.82 degrees. 1 2 3 0.00185414 0.00000827 0.00000000 0.00000943 0.00000447 0.00000447 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 1.85844 1.82399 3.40412 3.34972 1.85124 1.86444 3.35211 3.34095 1.86005 1.82298 1.87105 3.53275 3.42663 1.82428 1.87679 3.27605 3.22746 1.82432 3.46015 1.84741 1.82406 3.29121 1.86661 1.82344 3.45475 1.85193 1.85416 1.85070 1.85559 1.83364 1.74194 1.90273 1.86044 2.18935 2.18806 1.68721 1.91975 1.55093 1.75595 2.02537 1.93604 2.03562 1.85103 1.85366 1.82948 1.61918 1.82583 1.75104 1.80796 1.76032 1.83655 1.87457 1.93145 1.85526 1.86711 2.10374 1.82772 1.75306 1.81617 1.75584 1.84536 1.82891 3.04117 3.04802 3.13468 2.98479 3.04431 2.89813 3.07469 3.11550 3.05441 3.09132 3.07160 3.18320 3.04204 3.24250 3.08131 3.15848 3.06363 3.07275 2.99167 3.26849 3.00037 3.17077 0.90034 -1.32428 2.83695 -1.05359 3.00498 0.88303 -0.91192 0.91593 -2.82254 -0.99469 -2.22978 2.28681 -0.22768 -1.99427 1.69008 -0.07651 2.23394 -2.25061 -0.04668 1.75195 -1.71846 0.08017 2.53768 -1.86572 0.27746 2.15725 -1.27945 0.60033 2.98474 0.92925 -1.09779 3.12990 0.98026 -1.07523 -0.39085 -2.25781 1.47092 -0.39604 -2.64052 1.77571 0.21774 2.06047 -1.60793 0.23480 1.69258 -0.16737 -0.14533 -2.00528 -2.71421 -0.43912 1.58814 -2.41995 1.57401 -0.30885 -2.57074 1.82958 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00007 0.00000 -0.00003 0.00034 0.00000 -0.00011 0.00185 0.00188 -0.00009 0.00001 0.00003 -0.00138 0.00141 -0.00000 0.00015 -0.00023 -0.00133 -0.00001 0.00017 0.00014 -0.00000 0.00019 -0.00005 0.00001 0.00071 -0.00020 -0.00001 -0.00005 0.00001 0.00007 0.00039 -0.00026 0.00009 -0.00913 0.00669 0.00049 0.00117 -0.00061 -0.00008 0.00374 0.00178 -0.00301 -0.00276 -0.00006 0.00013 -0.00051 0.00060 -0.00148 -0.00025 0.00003 -0.00003 0.00006 0.00068 -0.00012 -0.00024 0.00198 0.00111 0.00157 0.00014 -0.00021 0.00072 0.00003 -0.00050 0.00008 -0.00012 -0.00042 0.00070 0.00119 -0.00000 -0.00181 0.00041 -0.00008 0.00030 0.00067 -0.00043 -0.00019 -0.00101 -0.00078 -0.00024 0.00062 -0.00067 -0.00013 -0.00006 0.00009 -0.00029 0.00134 -0.00298 0.00002 0.00166 -0.00266 0.00087 0.00095 0.00066 0.00074 0.00180 0.00322 -0.00174 -0.00032 -0.00060 0.00082 0.00737 0.00909 -0.00137 0.00036 -0.00168 0.00004 -0.01005 -0.01006 0.00008 0.00006 0.00061 0.00059 0.00086 0.00009 0.00390 0.00313 -0.00023 -0.00101 0.00235 0.00136 0.00176 0.00076 -0.00321 -0.00421 0.00056 0.00002 0.00011 -0.00043 0.00001 -0.00160 -0.00006 -0.00167 -0.00137 0.00067 -0.00182 0.00022 -0.00021 -0.00089 0.00084 0.00016 -0.00007 0.00000 -0.00003 0.00034 0.00000 -0.00010 0.00185 0.00188 -0.00009 0.00001 0.00003 -0.00138 0.00141 -0.00000 0.00015 -0.00023 -0.00133 -0.00001 0.00017 0.00014 -0.00000 0.00020 -0.00005 0.00001 0.00071 -0.00020 -0.00001 -0.00005 0.00001 0.00007 0.00039 -0.00026 0.00006 -0.00912 0.00667 0.00049 0.00116 -0.00061 -0.00008 0.00374 0.00178 -0.00301 -0.00277 -0.00007 0.00013 -0.00051 0.00060 -0.00148 -0.00025 0.00003 -0.00003 0.00006 0.00068 -0.00012 -0.00024 0.00198 0.00111 0.00157 0.00014 -0.00022 0.00072 0.00003 -0.00051 0.00008 -0.00012 -0.00042 0.00070 0.00119 -0.00000 -0.00181 0.00042 -0.00008 0.00031 0.00067 -0.00043 -0.00019 -0.00100 -0.00078 -0.00024 0.00062 -0.00066 -0.00012 -0.00006 0.00009 -0.00029 0.00134 -0.00298 0.00002 0.00166 -0.00266 0.00087 0.00095 0.00066 0.00074 0.00180 0.00322 -0.00173 -0.00031 -0.00060 0.00082 0.00739 0.00911 -0.00137 0.00035 -0.00168 0.00004 -0.01004 -0.01005 0.00008 0.00006 0.00060 0.00059 0.00086 0.00009 0.00390 0.00313 -0.00023 -0.00100 0.00236 0.00136 0.00176 0.00076 -0.00321 -0.00420 0.00056 0.00002 0.00011 -0.00043 0.00001 -0.00160 -0.00006 -0.00167 -0.00137 0.00067 -0.00182 0.00022 -0.00021 -0.00089 0.00084 0.00016 1.85837 1.82399 3.40409 3.35006 1.85124 1.86434 3.35396 3.34284 1.85996 1.82299 1.87108 3.53137 3.42803 1.82428 1.87694 3.27582 3.22613 1.82432 3.46032 1.84756 1.82405 3.29140 1.86656 1.82345 3.45545 1.85174 1.85415 1.85065 1.85560 1.83371 1.74232 1.90248 1.86050 2.18023 2.19474 1.68769 1.92091 1.55032 1.75588 2.02911 1.93782 2.03262 1.84826 1.85359 1.82961 1.61867 1.82644 1.74956 1.80771 1.76035 1.83652 1.87463 1.93213 1.85514 1.86688 2.10572 1.82883 1.75462 1.81631 1.75563 1.84608 1.82893 3.04066 3.04810 3.13455 2.98437 3.04501 2.89932 3.07469 3.11369 3.05482 3.09124 3.07190 3.18387 3.04161 3.24230 3.08031 3.15771 3.06339 3.07337 2.99101 3.26837 3.00031 3.17086 0.90005 -1.32294 2.83397 -1.05356 3.00664 0.88036 -0.91105 0.91688 -2.82188 -0.99395 -2.22798 2.29004 -0.22941 -1.99458 1.68947 -0.07569 2.24133 -2.24150 -0.04805 1.75230 -1.72014 0.08021 2.52764 -1.87578 0.27754 2.15731 -1.27885 0.60093 2.98560 0.92934 -1.09389 3.13303 0.98003 -1.07623 -0.38850 -2.25646 1.47268 -0.39528 -2.64372 1.77150 0.21830 2.06049 -1.60782 0.23437 1.69259 -0.16897 -0.14539 -2.00695 -2.71558 -0.43845 1.58632 -2.41973 1.57380 -0.30974 -2.56990 1.82974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.011969 0.001856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.488233e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 605.8080588273 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) -0.0253832413 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983444 0.000000 0.965212 1.546633 0.000000 5.242628 4.925148 5.632285 0.000000 5.917917 5.282696 6.420767 2.174691 0.000000 3.514211 2.724273 3.606530 3.847261 3.717005 0.000000 4.319400 4.149132 5.127449 3.074894 3.537219 4.680243 0.000000 4.854061 4.805041 5.700228 3.858908 4.354296 5.610886 0.964682 0.000000 2.752312 1.772597 3.172035 4.644639 4.290173 1.767956 4.246619 5.049672 0.000000 3.319308 2.361515 3.657707 5.537638 4.951062 2.363842 5.059400 5.816884 0.965368 0.000000 3.601016 3.583114 4.348187 2.976293 3.903625 4.358247 0.990116 1.567335 4.020862 4.902188 0.000000 3.220464 2.320791 3.833271 4.284536 3.680984 2.254614 3.571583 4.360865 0.993156 1.566362 3.552623 0.000000 6.138370 5.384874 6.635995 3.090929 0.986621 3.635503 4.119312 4.936655 4.111005 4.608663 4.528297 3.487071 0.000000 5.928230 5.134641 6.304480 3.220570 1.546834 2.999565 4.609304 5.501316 3.784537 4.242923 4.841668 3.371656 0.965391 0.000000 5.762983 5.395251 6.268324 0.979632 1.773858 4.387729 2.826136 3.525620 4.966106 5.812883 3.043081 4.423692 2.754681 3.169211 0.000000 5.275742 4.961218 5.892480 1.537991 2.180749 4.440570 1.869453 2.552826 4.676257 5.533897 2.214758 4.049422 3.050248 3.560619 0.977608 0.000000 4.148276 3.490769 4.104232 3.648325 3.730916 0.984294 5.117691 6.067712 2.749059 3.319512 4.755374 3.170005 3.742877 2.989469 4.307585 4.556983 0.000000 4.993548 4.256119 5.015786 3.764803 3.397961 1.549062 5.449146 6.413565 3.185988 3.630649 5.241082 3.439909 3.246214 2.364178 4.293624 4.668524 0.965249 0.000000 4.385322 4.191905 4.489005 1.819731 3.482351 3.136086 3.974759 4.795733 4.261015 5.164421 3.435667 4.301730 4.155653 3.879253 2.789309 3.093332 2.726538 3.202695 0.000000 4.137919 3.773570 4.182025 2.308271 3.356246 2.242246 4.279146 5.180520 3.594994 4.432059 3.795365 3.756902 3.821050 3.356296 3.186394 3.492587 1.741631 2.269684 0.987766 0.000000 5.013491 4.905597 4.967084 2.487231 4.221388 3.778829 4.849521 5.619312 5.061449 5.930862 4.269250 5.193965 4.897326 4.550217 3.458775 3.881432 3.184208 3.635452 0.964921 1.562602 0.000000 4.435693 3.713782 5.200780 4.010879 2.974918 3.536950 2.786070 3.467529 2.698004 3.150227 3.242348 1.707900 2.804681 3.177414 3.762181 3.252618 4.252534 4.293708 4.723843 4.421664 5.678098 0.000000 4.204684 3.658116 5.026862 3.548290 2.975349 3.818753 1.813292 2.498720 3.081803 3.716513 2.344371 2.174383 3.122174 3.579949 3.274101 2.578407 4.459515 4.625804 4.358875 4.253735 5.321369 0.980001 0.000000 4.983213 4.220301 5.653015 3.553592 2.121520 3.366584 3.103218 3.873871 3.011224 3.488393 3.579213 2.118279 1.831035 2.275206 3.249171 2.968018 3.916182 3.771502 4.424427 4.089636 5.341163 0.981181 1.546054 0.000000 2.781526 3.082676 3.241425 3.304412 4.760131 4.086166 2.714841 3.207502 4.060955 4.979772 1.733609 4.011246 5.395613 5.422300 3.831039 3.330687 4.329573 5.053819 2.801000 3.216151 3.427442 4.380037 3.680959 4.660548 0.000000 3.165141 3.275125 3.465024 2.599836 4.224221 3.580401 2.999201 3.664746 3.966039 4.918647 2.142263 3.964251 4.895123 4.825412 3.304197 3.039009 3.636685 4.330941 1.828174 2.317864 2.462885 4.388513 3.786466 4.468934 0.979349 0.000000 1.801383 2.194437 2.304305 3.901093 5.066626 3.691049 3.132182 3.662901 3.439131 4.296303 2.211938 3.551319 5.554474 5.487608 4.443191 3.938071 4.079781 4.883751 3.192294 3.332102 3.840067 4.241613 3.685114 4.635708 0.981934 1.553785 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:-3.2382,.0611,.455;-2.5958,-.6737,.5759;-3.7831,-.2033,-.2965;1.6002,1.1574,-1.2399;2.6324,-.4026,-.1307;-.6714,-1.9276,-.889;.5211,1.8878,1.5452;.5094,2.6366,2.1532;-1.2995,-1.8681,.7626;-1.5534,-2.7107,1.1596;-.2473,2.0089,.9326;-.5633,-1.508,1.3236;2.7381,-1.3199,.2168;2.2924,-1.8817,-.4295;2.3001,1.2846,-.5663;1.8074,1.5849,.2229;-.3545,-1.8681,-1.819;.463,-2.3807,-1.8415;.1363,.7787,-2.2522;-.0365,-.1889,-2.1545;.0752,.9707,-3.1959;.7658,-.8214,2.1475;.6601,.1456,2.0285;1.4957,-1.0584,1.5362;-1.4469,2.0435,-.3185;-.9483,1.6381,-1.0575;-2.1141,1.3687,-.0663; 0.7667443 0.6287373 0.5908242 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= 2.48D-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 -688.328625900952 -688.328625901 1 6.859594616729e+02 -2.838595989319e+03 8.585152337734e+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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 3.82D+01 1.16D+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= 1.17D+00 1.35D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.28D-02 1.33D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.66D-05 5.78D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.21D-08 1.69D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.84D-11 6.58D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.07D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.786 -0.020 100.073 -0.078 0.593 98.159 90.800 -0.170 93.003 0.413 1.126 91.783 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4434.200S Fri Sep 30 09:47:47 2022 -19.13012 -19.12850 -19.12627 -19.12562 -19.12269 -19.12112 -19.11411 -19.11388 -19.11221 -1.02843 -1.02055 -1.01874 -1.01400 -1.00978 -1.00423 -0.99932 -0.99416 -0.98973 -0.54116 -0.53876 -0.53816 -0.53335 -0.53101 -0.52800 -0.52461 -0.52211 -0.51992 -0.44083 -0.42859 -0.42006 -0.40892 -0.40005 -0.39810 -0.38580 -0.38269 -0.36812 -0.32961 -0.32854 -0.32710 -0.32478 -0.32122 -0.32013 -0.31716 -0.31616 -0.31370 0.00069 0.03795 0.04375 0.04996 0.07450 0.08216 0.09445 0.09997 0.10572 0.12095 0.12638 0.13413 0.13792 0.14073 0.14560 0.15000 0.15501 0.17370 0.17613 0.18005 0.18688 0.19449 0.20421 0.20712 0.21171 0.21816 0.22448 0.23172 0.23417 0.24072 0.24424 0.25313 0.25808 0.26351 0.26681 0.27115 0.27381 0.28186 0.28615 0.29245 0.29345 0.29950 0.30041 0.30714 0.32654 0.33130 0.38084 0.39529 0.44139 0.44951 0.45628 0.46807 0.49650 0.50148 0.51214 0.52696 0.53403 0.54697 0.55513 0.57013 0.57662 0.58110 0.59310 0.60740 0.61432 0.62064 0.63073 0.64411 0.64962 0.66568 0.67629 0.68281 0.94221 0.94631 0.96209 0.96386 0.97769 0.97917 0.99489 0.99910 1.01404 1.02351 1.02883 1.03405 1.04495 1.05118 1.05754 1.06916 1.07612 1.08169 1.08856 1.08955 1.09484 1.10999 1.11237 1.12092 1.12969 1.13874 1.15221 1.22465 1.23911 1.25835 1.26099 1.27800 1.29323 1.30191 1.30978 1.31517 1.32781 1.32934 1.34656 1.34833 1.36295 1.38535 1.39804 1.41447 1.42166 1.43725 1.45142 1.46011 1.47284 1.48343 1.50327 1.53097 1.55121 1.56069 1.57447 1.59408 1.60510 1.62534 1.64916 1.65238 1.68335 1.68684 1.70717 1.71838 1.73285 1.74604 1.76749 1.77159 1.79119 1.80999 1.82662 1.84095 2.01814 2.03507 2.04475 2.05154 2.05824 2.08463 2.19696 2.23865 2.28062 2.30322 2.32612 2.34748 2.35891 2.36630 2.38293 2.41613 2.43302 2.47095 2.54097 2.55363 2.57194 2.60123 2.62708 2.66423 2.69115 2.69864 2.71100 2.72319 2.73574 2.75270 2.77947 2.78609 2.80710 2.83714 2.83835 2.86748 3.07312 3.07793 3.08161 3.09124 3.09552 3.09902 3.10789 3.11212 3.13082 3.13294 3.13800 3.15194 3.15999 3.16665 3.16931 3.18044 3.18906 3.19516 3.29030 3.29995 3.31270 3.31757 3.32282 3.33198 3.35078 3.36568 3.38010 3.67444 3.69576 3.70321 3.71459 3.72047 3.73288 3.74041 3.76096 3.76743 3.90336 3.90505 3.91038 3.91820 3.92055 3.93522 3.93897 3.94450 3.95903 4.99727 5.00809 5.01593 5.02348 5.02987 5.03593 5.04393 5.05497 5.06183 5.36222 5.38322 5.40777 5.41947 5.44198 5.44966 5.47321 5.47890 5.50371 5.64686 5.66764 5.66857 5.67638 5.68346 5.69157 5.69946 5.75350 5.76510 49.88270 49.89138 49.91248 49.92339 49.92459 49.93448 49.94050 49.95125 49.97163 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 -0.742292 0.415387 0.314531 0.388992 0.391337 0.403520 -0.779861 0.352700 -0.764105 0.337680 0.407358 0.431807 -0.702492 0.302719 -0.746036 0.364632 -0.703397 0.306602 -0.764774 0.420722 0.345396 -0.781518 0.394967 0.389851 -0.775841 0.379007 0.413108 -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 -0.012374 -0.019803 0.005382 -0.008436 0.007588 0.006726 0.001344 0.003300 0.016274 -0.00000 -1.19743397e+00 -1.65230807e+00 -1.52299814e+00 9.87860877e+01 -1.99046566e-02 1.00072949e+02 -7.80936232e-02 5.92989115e-01 9.81593282e+01 -3.8094 -0.0009 -0.0007 0.0006 12.2050 14.1305 34.7137 48.7293 52.5391 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 34.6320 48.5419 52.1863 56.8866 61.6496 71.3025 76.9811 99.1764 117.2072 167.8179 179.3960 184.9451 189.4501 198.6371 207.9460 215.3076 223.1452 239.6764 241.8151 258.8888 260.6900 264.5872 275.8221 278.7394 285.2904 290.3493 411.2047 426.7781 436.5658 452.4857 462.9287 492.2535 513.8512 541.0739 554.9636 578.2354 634.0823 651.3227 666.4736 693.1260 713.7660 733.6343 741.2213 777.1021 811.2844 822.8448 868.5208 909.6571 1600.0339 1603.0375 1611.2517 1620.8144 1630.5591 1635.2323 1650.3812 1656.1515 1660.1858 3210.2539 3268.5401 3319.3168 3346.7005 3401.1549 3434.2409 3468.8230 3480.6359 3501.3867 3508.8937 3529.9598 3566.3524 3825.1436 3827.9724 3829.0395 3833.7241 3836.0635 3845.7215 5.4112 5.4046 6.4636 6.4062 6.4136 6.6883 6.9178 7.0878 5.9994 3.1830 3.2314 4.5033 4.4734 5.9414 4.8753 5.8227 3.8246 4.9994 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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:1.3722,2.6953,1.2184;.463,2.3361,1.3254;1.264,3.5008,.6978;.348,-1.4554,-1.816;-1.3696,-2.1857,-.6999;-1.5743,1.5018,-.2793;1.7116,-1.6015,.9361;2.4641,-2.0323,1.359;-1.113,1.5312,1.4271;-1.7488,1.9203,2.0406;2.057,-.7708,.5225;-1.0096,.582,1.7001;-2.2173,-2.0757,-.2072;-2.6261,-1.29,-.5914;.2628,-2.3281,-1.3791;.8068,-2.235,-.5722;-1.7345,1.4863,-1.2504;-2.5216,.9403,-1.3688;.4623,.2862,-2.3311;-.3494,.7377,-1.995;.5676,.566,-3.2485;-.8083,-1.0861,2.0068;.1078,-1.2833,1.7199;-1.3677,-1.4663,1.2959;2.4251,.6691,-.3699;1.7874,.5909,-1.1091;2.0877,1.4133,.1745; Gaussian 16 30-Sep-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:1.3722,2.6953,1.2184;.463,2.3361,1.3254;1.264,3.5008,.6978;.348,-1.4554,-1.816;-1.3696,-2.1857,-.6999;-1.5743,1.5018,-.2793;1.7116,-1.6015,.9361;2.4641,-2.0323,1.359;-1.113,1.5312,1.4271;-1.7488,1.9203,2.0406;2.057,-.7708,.5225;-1.0096,.582,1.7001;-2.2173,-2.0757,-.2072;-2.6261,-1.29,-.5914;.2628,-2.3281,-1.3791;.8068,-2.235,-.5722;-1.7345,1.4863,-1.2504;-2.5216,.9403,-1.3688;.4623,.2862,-2.3311;-.3494,.7377,-1.995;.5676,.566,-3.2485;-.8083,-1.0861,2.0068;.1078,-1.2833,1.7199;-1.3677,-1.4663,1.2959;2.4251,.6691,-.3699;1.7874,.5909,-1.1091;2.0877,1.4133,.1745; 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 CONF154 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 45 605.8080588273 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) -0.0253832413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983444 0.000000 0.965212 1.546633 0.000000 5.242628 4.925148 5.632285 0.000000 5.917917 5.282696 6.420767 2.174691 0.000000 3.514211 2.724273 3.606530 3.847261 3.717005 0.000000 4.319400 4.149132 5.127449 3.074894 3.537219 4.680243 0.000000 4.854061 4.805041 5.700228 3.858908 4.354296 5.610886 0.964682 0.000000 2.752312 1.772597 3.172035 4.644639 4.290173 1.767956 4.246619 5.049672 0.000000 3.319308 2.361515 3.657707 5.537638 4.951062 2.363842 5.059400 5.816884 0.965368 0.000000 3.601016 3.583114 4.348187 2.976293 3.903625 4.358247 0.990116 1.567335 4.020862 4.902188 0.000000 3.220464 2.320791 3.833271 4.284536 3.680984 2.254614 3.571583 4.360865 0.993156 1.566362 3.552623 0.000000 6.138370 5.384874 6.635995 3.090929 0.986621 3.635503 4.119312 4.936655 4.111005 4.608663 4.528297 3.487071 0.000000 5.928230 5.134641 6.304480 3.220570 1.546834 2.999565 4.609304 5.501316 3.784537 4.242923 4.841668 3.371656 0.965391 0.000000 5.762983 5.395251 6.268324 0.979632 1.773858 4.387729 2.826136 3.525620 4.966106 5.812883 3.043081 4.423692 2.754681 3.169211 0.000000 5.275742 4.961218 5.892480 1.537991 2.180749 4.440570 1.869453 2.552826 4.676257 5.533897 2.214758 4.049422 3.050248 3.560619 0.977608 0.000000 4.148276 3.490769 4.104232 3.648325 3.730916 0.984294 5.117691 6.067712 2.749059 3.319512 4.755374 3.170005 3.742877 2.989469 4.307585 4.556983 0.000000 4.993548 4.256119 5.015786 3.764803 3.397961 1.549062 5.449146 6.413565 3.185988 3.630649 5.241082 3.439909 3.246214 2.364178 4.293624 4.668524 0.965249 0.000000 4.385322 4.191905 4.489005 1.819731 3.482351 3.136086 3.974759 4.795733 4.261015 5.164421 3.435667 4.301730 4.155653 3.879253 2.789309 3.093332 2.726538 3.202695 0.000000 4.137919 3.773570 4.182025 2.308271 3.356246 2.242246 4.279146 5.180520 3.594994 4.432059 3.795365 3.756902 3.821050 3.356296 3.186394 3.492587 1.741631 2.269684 0.987766 0.000000 5.013491 4.905597 4.967084 2.487231 4.221388 3.778829 4.849521 5.619312 5.061449 5.930862 4.269250 5.193965 4.897326 4.550217 3.458775 3.881432 3.184208 3.635452 0.964921 1.562602 0.000000 4.435693 3.713782 5.200780 4.010879 2.974918 3.536950 2.786070 3.467529 2.698004 3.150227 3.242348 1.707900 2.804681 3.177414 3.762181 3.252618 4.252534 4.293708 4.723843 4.421664 5.678098 0.000000 4.204684 3.658116 5.026862 3.548290 2.975349 3.818753 1.813292 2.498720 3.081803 3.716513 2.344371 2.174383 3.122174 3.579949 3.274101 2.578407 4.459515 4.625804 4.358875 4.253735 5.321369 0.980001 0.000000 4.983213 4.220301 5.653015 3.553592 2.121520 3.366584 3.103218 3.873871 3.011224 3.488393 3.579213 2.118279 1.831035 2.275206 3.249171 2.968018 3.916182 3.771502 4.424427 4.089636 5.341163 0.981181 1.546054 0.000000 2.781526 3.082676 3.241425 3.304412 4.760131 4.086166 2.714841 3.207502 4.060955 4.979772 1.733609 4.011246 5.395613 5.422300 3.831039 3.330687 4.329573 5.053819 2.801000 3.216151 3.427442 4.380037 3.680959 4.660548 0.000000 3.165141 3.275125 3.465024 2.599836 4.224221 3.580401 2.999201 3.664746 3.966039 4.918647 2.142263 3.964251 4.895123 4.825412 3.304197 3.039009 3.636685 4.330941 1.828174 2.317864 2.462885 4.388513 3.786466 4.468934 0.979349 0.000000 1.801383 2.194437 2.304305 3.901093 5.066626 3.691049 3.132182 3.662901 3.439131 4.296303 2.211938 3.551319 5.554474 5.487608 4.443191 3.938071 4.079781 4.883751 3.192294 3.332102 3.840067 4.241613 3.685114 4.635708 0.981934 1.553785 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:-3.2382,.0611,.455;-2.5958,-.6737,.5759;-3.7831,-.2033,-.2965;1.6002,1.1574,-1.2399;2.6324,-.4026,-.1307;-.6714,-1.9276,-.889;.5211,1.8878,1.5452;.5094,2.6366,2.1532;-1.2995,-1.8681,.7626;-1.5534,-2.7107,1.1596;-.2473,2.0089,.9326;-.5633,-1.508,1.3236;2.7381,-1.3199,.2168;2.2924,-1.8817,-.4295;2.3001,1.2846,-.5663;1.8074,1.5849,.2229;-.3545,-1.8681,-1.819;.463,-2.3807,-1.8415;.1363,.7787,-2.2522;-.0365,-.1889,-2.1545;.0752,.9707,-3.1959;.7658,-.8214,2.1475;.6601,.1456,2.0285;1.4957,-1.0584,1.5362;-1.4469,2.0435,-.3185;-.9483,1.6381,-1.0575;-2.1141,1.3687,-.0663; 0.7667443 0.6287373 0.5908242 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= 2.48D-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 -688.328625900939 -688.328625901 1 6.859594738671e+02 -2.838595991299e+03 8.585152235599e+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. PT77.900S Fri Sep 30 09:47:57 2022 -19.13013 -19.12850 -19.12627 -19.12562 -19.12269 -19.12112 -19.11411 -19.11388 -19.11221 -1.02843 -1.02055 -1.01874 -1.01400 -1.00978 -1.00423 -0.99932 -0.99416 -0.98973 -0.54116 -0.53876 -0.53816 -0.53335 -0.53101 -0.52800 -0.52461 -0.52211 -0.51992 -0.44083 -0.42860 -0.42006 -0.40892 -0.40005 -0.39810 -0.38580 -0.38270 -0.36812 -0.32961 -0.32854 -0.32710 -0.32478 -0.32122 -0.32013 -0.31716 -0.31616 -0.31370 0.00069 0.03795 0.04375 0.04996 0.07450 0.08216 0.09445 0.09997 0.10572 0.12095 0.12638 0.13413 0.13792 0.14073 0.14560 0.15000 0.15501 0.17370 0.17613 0.18005 0.18688 0.19449 0.20421 0.20712 0.21171 0.21816 0.22448 0.23172 0.23417 0.24072 0.24424 0.25313 0.25808 0.26351 0.26681 0.27115 0.27381 0.28186 0.28615 0.29245 0.29345 0.29950 0.30041 0.30714 0.32654 0.33130 0.38084 0.39529 0.44139 0.44951 0.45628 0.46807 0.49650 0.50148 0.51214 0.52696 0.53403 0.54697 0.55513 0.57013 0.57662 0.58110 0.59310 0.60740 0.61432 0.62064 0.63073 0.64411 0.64962 0.66568 0.67629 0.68281 0.94221 0.94631 0.96209 0.96386 0.97769 0.97917 0.99489 0.99910 1.01404 1.02351 1.02883 1.03405 1.04495 1.05118 1.05754 1.06916 1.07612 1.08169 1.08856 1.08955 1.09484 1.10999 1.11237 1.12092 1.12969 1.13874 1.15221 1.22465 1.23911 1.25835 1.26099 1.27800 1.29323 1.30191 1.30978 1.31517 1.32781 1.32934 1.34656 1.34833 1.36295 1.38535 1.39804 1.41447 1.42166 1.43725 1.45142 1.46011 1.47284 1.48343 1.50327 1.53097 1.55121 1.56069 1.57447 1.59408 1.60510 1.62534 1.64916 1.65238 1.68335 1.68684 1.70717 1.71838 1.73285 1.74604 1.76749 1.77159 1.79119 1.80999 1.82662 1.84095 2.01814 2.03507 2.04475 2.05154 2.05824 2.08463 2.19696 2.23865 2.28062 2.30322 2.32612 2.34748 2.35891 2.36630 2.38293 2.41613 2.43302 2.47095 2.54097 2.55363 2.57194 2.60123 2.62708 2.66423 2.69115 2.69864 2.71100 2.72319 2.73574 2.75270 2.77947 2.78609 2.80710 2.83714 2.83835 2.86748 3.07312 3.07793 3.08161 3.09124 3.09552 3.09902 3.10789 3.11212 3.13082 3.13294 3.13800 3.15194 3.15999 3.16665 3.16931 3.18044 3.18906 3.19515 3.29030 3.29995 3.31270 3.31757 3.32282 3.33198 3.35078 3.36568 3.38010 3.67444 3.69576 3.70321 3.71459 3.72047 3.73288 3.74041 3.76096 3.76743 3.90336 3.90505 3.91038 3.91820 3.92055 3.93522 3.93897 3.94450 3.95903 4.99727 5.00809 5.01593 5.02348 5.02987 5.03593 5.04393 5.05497 5.06183 5.36222 5.38322 5.40777 5.41947 5.44198 5.44966 5.47320 5.47890 5.50371 5.64686 5.66764 5.66857 5.67638 5.68346 5.69157 5.69946 5.75350 5.76510 49.88270 49.89138 49.91248 49.92339 49.92459 49.93448 49.94050 49.95125 49.97163 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 -0.742292 0.415387 0.314531 0.388992 0.391337 0.403520 -0.779861 0.352700 -0.764106 0.337681 0.407358 0.431807 -0.702492 0.302719 -0.746035 0.364632 -0.703396 0.306602 -0.764776 0.420722 0.345397 -0.781518 0.394967 0.389850 -0.775842 0.379007 0.413109 -0.00000 -3.0436 -4.1997 -3.8711 6.4720 -80.4113 -53.7790 -56.9916 6.5236 -1.4923 6.5192 -16.6840 9.9483 6.7357 6.5236 -1.4923 6.5192 -73.5669 -44.1165 -50.3682 0.9431 -26.3534 -24.0130 2.0673 30.2580 24.4089 27.4878 -1391.0881 -755.3475 -662.1197 77.6622 89.6931 53.7523 50.6238 -35.6107 6.1693 -389.1568 -347.1044 -213.6159 27.2250 -43.8248 4.6176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF154 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3286259 RMSD=5.788e-09 Dipole=-1.2079557,2.0936736,-0.8005437 Quadrupole=1.9946182,-5.148847,3.1542288,-11.5869434,1.6984816,-2.7764411 PG=C01 [X(H18O9)] 0 1.3722315924 2.6953025798 1.2184038782 0 0.4629940474 2.3361222268 1.3253514545 0 1.2640397727 3.5008359773 0.6977834706 0 0.3479843119 -1.455397183 -1.8160241213 0 -1.3696407022 -2.1856790196 -0.6999003532 0 -1.5742826126 1.5017837344 -0.2793429136 0 1.7116193325 -1.6014791628 0.936090326 0 2.4640895948 -2.0322763254 1.3589529169 0 -1.1130461818 1.5312381506 1.427133564 0 -1.7488469266 1.9202754778 2.0406016371 0 2.0570455097 -0.7708331322 0.522523179 0 -1.0095976395 0.5819612301 1.7001374157 0 -2.2173374178 -2.0756680082 -0.2072260938 0 -2.6260608715 -1.2899518186 -0.5913801557 0 0.2628348554 -2.3280564574 -1.3791098548 0 0.8068068014 -2.2349696436 -0.5721731219 0 -1.7344719661 1.4863223667 -1.2503913883 0 -2.5215793598 0.9402972259 -1.3688171919 0 0.4622689104 0.2861658305 -2.3311143435 0 -0.3494171518 0.7377072427 -1.9950236511 0 0.5675978477 0.5659804752 -3.2485464983 0 -0.8083476221 -1.0860925814 2.0067576786 0 0.107764691 -1.283259888 1.7199372154 0 -1.3676994759 -1.4663295022 1.2959404649 0 2.4251162548 0.669106145 -0.3699441686 0 1.7874271634 0.5909218854 -1.1091082401 0 2.0876876855 1.4133435568 0.1745247963 Gaussian 16 30-Sep-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:1.3722,2.6953,1.2184;.463,2.3361,1.3254;1.264,3.5008,.6978;.348,-1.4554,-1.816;-1.3696,-2.1857,-.6999;-1.5743,1.5018,-.2793;1.7116,-1.6015,.9361;2.4641,-2.0323,1.359;-1.113,1.5312,1.4271;-1.7488,1.9203,2.0406;2.057,-.7708,.5225;-1.0096,.582,1.7001;-2.2173,-2.0757,-.2072;-2.6261,-1.29,-.5914;.2628,-2.3281,-1.3791;.8068,-2.235,-.5722;-1.7345,1.4863,-1.2504;-2.5216,.9403,-1.3688;.4623,.2862,-2.3311;-.3494,.7377,-1.995;.5676,.566,-3.2485;-.8083,-1.0861,2.0068;.1078,-1.2833,1.7199;-1.3677,-1.4663,1.2959;2.4251,.6691,-.3699;1.7874,.5909,-1.1091;2.0877,1.4133,.1745; 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 CONF154 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 45 605.8080588273 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) -0.0253832413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983444 0.000000 0.965212 1.546633 0.000000 5.242628 4.925148 5.632285 0.000000 5.917917 5.282696 6.420767 2.174691 0.000000 3.514211 2.724273 3.606530 3.847261 3.717005 0.000000 4.319400 4.149132 5.127449 3.074894 3.537219 4.680243 0.000000 4.854061 4.805041 5.700228 3.858908 4.354296 5.610886 0.964682 0.000000 2.752312 1.772597 3.172035 4.644639 4.290173 1.767956 4.246619 5.049672 0.000000 3.319308 2.361515 3.657707 5.537638 4.951062 2.363842 5.059400 5.816884 0.965368 0.000000 3.601016 3.583114 4.348187 2.976293 3.903625 4.358247 0.990116 1.567335 4.020862 4.902188 0.000000 3.220464 2.320791 3.833271 4.284536 3.680984 2.254614 3.571583 4.360865 0.993156 1.566362 3.552623 0.000000 6.138370 5.384874 6.635995 3.090929 0.986621 3.635503 4.119312 4.936655 4.111005 4.608663 4.528297 3.487071 0.000000 5.928230 5.134641 6.304480 3.220570 1.546834 2.999565 4.609304 5.501316 3.784537 4.242923 4.841668 3.371656 0.965391 0.000000 5.762983 5.395251 6.268324 0.979632 1.773858 4.387729 2.826136 3.525620 4.966106 5.812883 3.043081 4.423692 2.754681 3.169211 0.000000 5.275742 4.961218 5.892480 1.537991 2.180749 4.440570 1.869453 2.552826 4.676257 5.533897 2.214758 4.049422 3.050248 3.560619 0.977608 0.000000 4.148276 3.490769 4.104232 3.648325 3.730916 0.984294 5.117691 6.067712 2.749059 3.319512 4.755374 3.170005 3.742877 2.989469 4.307585 4.556983 0.000000 4.993548 4.256119 5.015786 3.764803 3.397961 1.549062 5.449146 6.413565 3.185988 3.630649 5.241082 3.439909 3.246214 2.364178 4.293624 4.668524 0.965249 0.000000 4.385322 4.191905 4.489005 1.819731 3.482351 3.136086 3.974759 4.795733 4.261015 5.164421 3.435667 4.301730 4.155653 3.879253 2.789309 3.093332 2.726538 3.202695 0.000000 4.137919 3.773570 4.182025 2.308271 3.356246 2.242246 4.279146 5.180520 3.594994 4.432059 3.795365 3.756902 3.821050 3.356296 3.186394 3.492587 1.741631 2.269684 0.987766 0.000000 5.013491 4.905597 4.967084 2.487231 4.221388 3.778829 4.849521 5.619312 5.061449 5.930862 4.269250 5.193965 4.897326 4.550217 3.458775 3.881432 3.184208 3.635452 0.964921 1.562602 0.000000 4.435693 3.713782 5.200780 4.010879 2.974918 3.536950 2.786070 3.467529 2.698004 3.150227 3.242348 1.707900 2.804681 3.177414 3.762181 3.252618 4.252534 4.293708 4.723843 4.421664 5.678098 0.000000 4.204684 3.658116 5.026862 3.548290 2.975349 3.818753 1.813292 2.498720 3.081803 3.716513 2.344371 2.174383 3.122174 3.579949 3.274101 2.578407 4.459515 4.625804 4.358875 4.253735 5.321369 0.980001 0.000000 4.983213 4.220301 5.653015 3.553592 2.121520 3.366584 3.103218 3.873871 3.011224 3.488393 3.579213 2.118279 1.831035 2.275206 3.249171 2.968018 3.916182 3.771502 4.424427 4.089636 5.341163 0.981181 1.546054 0.000000 2.781526 3.082676 3.241425 3.304412 4.760131 4.086166 2.714841 3.207502 4.060955 4.979772 1.733609 4.011246 5.395613 5.422300 3.831039 3.330687 4.329573 5.053819 2.801000 3.216151 3.427442 4.380037 3.680959 4.660548 0.000000 3.165141 3.275125 3.465024 2.599836 4.224221 3.580401 2.999201 3.664746 3.966039 4.918647 2.142263 3.964251 4.895123 4.825412 3.304197 3.039009 3.636685 4.330941 1.828174 2.317864 2.462885 4.388513 3.786466 4.468934 0.979349 0.000000 1.801383 2.194437 2.304305 3.901093 5.066626 3.691049 3.132182 3.662901 3.439131 4.296303 2.211938 3.551319 5.554474 5.487608 4.443191 3.938071 4.079781 4.883751 3.192294 3.332102 3.840067 4.241613 3.685114 4.635708 0.981934 1.553785 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:-3.2382,.0611,.455;-2.5958,-.6737,.5759;-3.7831,-.2033,-.2965;1.6002,1.1574,-1.2399;2.6324,-.4026,-.1307;-.6714,-1.9276,-.889;.5211,1.8878,1.5452;.5094,2.6366,2.1532;-1.2995,-1.8681,.7626;-1.5534,-2.7107,1.1596;-.2473,2.0089,.9326;-.5633,-1.508,1.3236;2.7381,-1.3199,.2168;2.2924,-1.8817,-.4295;2.3001,1.2846,-.5663;1.8074,1.5849,.2229;-.3545,-1.8681,-1.819;.463,-2.3807,-1.8415;.1363,.7787,-2.2522;-.0365,-.1889,-2.1545;.0752,.9707,-3.1959;.7658,-.8214,2.1475;.6601,.1456,2.0285;1.4957,-1.0584,1.5362;-1.4469,2.0435,-.3185;-.9483,1.6381,-1.0575;-2.1141,1.3687,-.0663; 0.7667443 0.6287373 0.5908242 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= 2.48D-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 -688.328625900939 -688.328625901 1 6.859594738671e+02 -2.838595991299e+03 8.585152235599e+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 7.6921 161.18 0.0234 0.000 41 46 -0.14723 43 46 0.10139 45 46 0.65280 -688.045945946 2 Singlet-A 7.7929 159.10 0.0056 0.000 43 46 -0.32447 44 46 0.57984 45 46 0.15299 3 Singlet-A 7.8113 158.72 0.0532 0.000 41 46 -0.15929 43 46 0.55699 44 46 0.35234 4 Singlet-A 7.8557 157.83 0.0552 0.000 40 46 0.35646 41 46 0.54347 43 46 0.14846 45 46 0.12562 5 Singlet-A 7.8680 157.58 0.0343 0.000 38 46 0.12501 40 46 0.37067 41 46 -0.25073 42 46 0.46326 43 46 -0.16706 6 Singlet-A 7.9046 156.85 0.0650 0.000 37 46 0.10366 38 46 -0.12894 40 46 -0.40433 41 46 0.21494 42 46 0.46635 42 47 0.12312 7 Singlet-A 8.0504 154.01 0.0893 0.000 38 46 0.64877 38 49 -0.10843 40 46 -0.18245 8 Singlet-A 8.0674 153.68 0.0336 0.000 37 46 0.52383 37 48 -0.10585 39 46 0.41761 9 Singlet-A 8.1062 152.95 0.1966 0.000 37 46 -0.42280 39 46 0.52238 10 Singlet-A 8.7804 141.21 0.0116 0.000 41 46 -0.11249 41 47 -0.12002 43 47 0.12734 45 47 0.63362 45 48 0.14394 11 Singlet-A 8.8424 140.22 0.0238 0.000 41 47 0.10179 41 48 -0.12374 42 46 -0.19359 42 47 0.50625 42 48 -0.28950 42 50 -0.13554 44 47 -0.14741 12 Singlet-A 8.8514 140.07 0.0249 0.000 42 47 0.12185 43 47 0.10609 44 46 -0.12291 44 47 0.63332 44 48 0.13380 13 Singlet-A 8.8781 139.65 0.0160 0.000 39 46 0.11589 39 47 -0.12505 39 48 -0.10285 41 47 -0.26919 41 48 -0.11059 42 48 0.14093 43 47 0.43030 43 48 0.16456 44 47 -0.12545 45 48 -0.28272 14 Singlet-A 8.9182 139.02 0.0197 0.000 39 47 0.11999 39 48 0.13398 41 47 0.37464 41 48 0.11732 42 47 -0.16834 42 48 -0.10468 43 47 0.46114 15 Singlet-A 8.9730 138.18 0.0064 0.000 36 46 0.12436 38 47 0.17144 39 47 -0.13910 39 48 -0.10821 40 47 0.51947 44 48 0.16145 45 48 0.22456 16 Singlet-A 8.9835 138.01 0.0230 0.000 38 47 -0.13075 39 47 -0.15587 39 48 -0.12190 40 47 -0.27930 43 47 0.11555 45 47 -0.14053 45 48 0.50039 17 Singlet-A 9.0087 137.63 0.0070 0.000 36 46 -0.13132 39 47 -0.34334 39 48 -0.17652 41 47 0.40526 42 48 0.14298 45 47 0.18707 45 48 -0.17524 18 Singlet-A 9.0151 137.53 0.0146 0.000 40 47 -0.10191 43 48 0.10268 44 47 -0.12129 44 48 0.62731 45 48 -0.12194 19 Singlet-A 9.0470 137.04 0.0118 0.000 36 46 0.10272 43 47 -0.14599 43 48 0.60175 44 48 -0.14057 20 Singlet-A 9.1052 136.17 0.0231 0.000 38 48 -0.13161 38 49 0.21089 40 48 0.13247 40 49 -0.20012 43 49 -0.11946 44 49 -0.13237 45 49 0.51540 PT4202.400S Fri Sep 30 09:56:45 2022 -19.13013 -19.12850 -19.12627 -19.12562 -19.12269 -19.12112 -19.11411 -19.11388 -19.11221 -1.02843 -1.02055 -1.01874 -1.01400 -1.00978 -1.00423 -0.99932 -0.99416 -0.98973 -0.54116 -0.53876 -0.53816 -0.53335 -0.53101 -0.52800 -0.52461 -0.52211 -0.51992 -0.44083 -0.42860 -0.42006 -0.40892 -0.40005 -0.39810 -0.38580 -0.38270 -0.36812 -0.32961 -0.32854 -0.32710 -0.32478 -0.32122 -0.32013 -0.31716 -0.31616 -0.31370 0.00069 0.03795 0.04375 0.04996 0.07450 0.08216 0.09445 0.09997 0.10572 0.12095 0.12638 0.13413 0.13792 0.14073 0.14560 0.15000 0.15501 0.17370 0.17613 0.18005 0.18688 0.19449 0.20421 0.20712 0.21171 0.21816 0.22448 0.23172 0.23417 0.24072 0.24424 0.25313 0.25808 0.26351 0.26681 0.27115 0.27381 0.28186 0.28615 0.29245 0.29345 0.29950 0.30041 0.30714 0.32654 0.33130 0.38084 0.39529 0.44139 0.44951 0.45628 0.46807 0.49650 0.50148 0.51214 0.52696 0.53403 0.54697 0.55513 0.57013 0.57662 0.58110 0.59310 0.60740 0.61432 0.62064 0.63073 0.64411 0.64962 0.66568 0.67629 0.68281 0.94221 0.94631 0.96209 0.96386 0.97769 0.97917 0.99489 0.99910 1.01404 1.02351 1.02883 1.03405 1.04495 1.05118 1.05754 1.06916 1.07612 1.08169 1.08856 1.08955 1.09484 1.10999 1.11237 1.12092 1.12969 1.13874 1.15221 1.22465 1.23911 1.25835 1.26099 1.27800 1.29323 1.30191 1.30978 1.31517 1.32781 1.32934 1.34656 1.34833 1.36295 1.38535 1.39804 1.41447 1.42166 1.43725 1.45142 1.46011 1.47284 1.48343 1.50327 1.53097 1.55121 1.56069 1.57447 1.59408 1.60510 1.62534 1.64916 1.65238 1.68335 1.68684 1.70717 1.71838 1.73285 1.74604 1.76749 1.77159 1.79119 1.80999 1.82662 1.84095 2.01814 2.03507 2.04475 2.05154 2.05824 2.08463 2.19696 2.23865 2.28062 2.30322 2.32612 2.34748 2.35891 2.36630 2.38293 2.41613 2.43302 2.47095 2.54097 2.55363 2.57194 2.60123 2.62708 2.66423 2.69115 2.69864 2.71100 2.72319 2.73574 2.75270 2.77947 2.78609 2.80710 2.83714 2.83835 2.86748 3.07312 3.07793 3.08161 3.09124 3.09552 3.09902 3.10789 3.11212 3.13082 3.13294 3.13800 3.15194 3.15999 3.16665 3.16931 3.18044 3.18906 3.19515 3.29030 3.29995 3.31270 3.31757 3.32282 3.33198 3.35078 3.36568 3.38010 3.67444 3.69576 3.70321 3.71459 3.72047 3.73288 3.74041 3.76096 3.76743 3.90336 3.90505 3.91038 3.91820 3.92055 3.93522 3.93897 3.94450 3.95903 4.99727 5.00809 5.01593 5.02348 5.02987 5.03593 5.04393 5.05497 5.06183 5.36222 5.38322 5.40777 5.41947 5.44198 5.44966 5.47320 5.47890 5.50371 5.64686 5.66764 5.66857 5.67638 5.68346 5.69157 5.69946 5.75350 5.76510 49.88270 49.89138 49.91248 49.92339 49.92459 49.93448 49.94050 49.95125 49.97163 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 -0.742292 0.415387 0.314531 0.388992 0.391337 0.403520 -0.779861 0.352700 -0.764106 0.337681 0.407358 0.431807 -0.702492 0.302719 -0.746035 0.364632 -0.703396 0.306602 -0.764776 0.420722 0.345397 -0.781518 0.394967 0.389850 -0.775842 0.379007 0.413109 -0.00000 -3.0436 -4.1997 -3.8711 6.4720 -80.4113 -53.7790 -56.9916 6.5236 -1.4923 6.5192 -16.6840 9.9483 6.7357 6.5236 -1.4923 6.5192 -73.5669 -44.1165 -50.3682 0.9431 -26.3534 -24.0130 2.0673 30.2580 24.4089 27.4878 -1391.0881 -755.3475 -662.1197 77.6622 89.6931 53.7523 50.6238 -35.6107 6.1693 -389.1568 -347.1044 -213.6159 27.2250 -43.8248 4.6176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF154 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3286259 RMSD=5.788e-09 PG=C01 [X(H18O9)] 0 1.3722315924 2.6953025798 1.2184038782 0 0.4629940474 2.3361222268 1.3253514545 0 1.2640397727 3.5008359773 0.6977834706 0 0.3479843119 -1.455397183 -1.8160241213 0 -1.3696407022 -2.1856790196 -0.6999003532 0 -1.5742826126 1.5017837344 -0.2793429136 0 1.7116193325 -1.6014791628 0.936090326 0 2.4640895948 -2.0322763254 1.3589529169 0 -1.1130461818 1.5312381506 1.427133564 0 -1.7488469266 1.9202754778 2.0406016371 0 2.0570455097 -0.7708331322 0.522523179 0 -1.0095976395 0.5819612301 1.7001374157 0 -2.2173374178 -2.0756680082 -0.2072260938 0 -2.6260608715 -1.2899518186 -0.5913801557 0 0.2628348554 -2.3280564574 -1.3791098548 0 0.8068068014 -2.2349696436 -0.5721731219 0 -1.7344719661 1.4863223667 -1.2503913883 0 -2.5215793598 0.9402972259 -1.3688171919 0 0.4622689104 0.2861658305 -2.3311143435 0 -0.3494171518 0.7377072427 -1.9950236511 0 0.5675978477 0.5659804752 -3.2485464983 0 -0.8083476221 -1.0860925814 2.0067576786 0 0.107764691 -1.283259888 1.7199372154 0 -1.3676994759 -1.4663295022 1.2959404649 0 2.4251162548 0.669106145 -0.3699441686 0 1.7874271634 0.5909218854 -1.1091082401 0 2.0876876855 1.4133435568 0.1745247963 Gaussian 16 30-Sep-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:1.3722,2.6953,1.2184;.463,2.3361,1.3254;1.264,3.5008,.6978;.348,-1.4554,-1.816;-1.3696,-2.1857,-.6999;-1.5743,1.5018,-.2793;1.7116,-1.6015,.9361;2.4641,-2.0323,1.359;-1.113,1.5312,1.4271;-1.7488,1.9203,2.0406;2.057,-.7708,.5225;-1.0096,.582,1.7001;-2.2173,-2.0757,-.2072;-2.6261,-1.29,-.5914;.2628,-2.3281,-1.3791;.8068,-2.235,-.5722;-1.7345,1.4863,-1.2504;-2.5216,.9403,-1.3688;.4623,.2862,-2.3311;-.3494,.7377,-1.995;.5676,.566,-3.2485;-.8083,-1.0861,2.0068;.1078,-1.2833,1.7199;-1.3677,-1.4663,1.2959;2.4251,.6691,-.3699;1.7874,.5909,-1.1091;2.0877,1.4133,.1745; 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 CONF154 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 45 605.8080588273 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) -0.0253832413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983444 0.000000 0.965212 1.546633 0.000000 5.242628 4.925148 5.632285 0.000000 5.917917 5.282696 6.420767 2.174691 0.000000 3.514211 2.724273 3.606530 3.847261 3.717005 0.000000 4.319400 4.149132 5.127449 3.074894 3.537219 4.680243 0.000000 4.854061 4.805041 5.700228 3.858908 4.354296 5.610886 0.964682 0.000000 2.752312 1.772597 3.172035 4.644639 4.290173 1.767956 4.246619 5.049672 0.000000 3.319308 2.361515 3.657707 5.537638 4.951062 2.363842 5.059400 5.816884 0.965368 0.000000 3.601016 3.583114 4.348187 2.976293 3.903625 4.358247 0.990116 1.567335 4.020862 4.902188 0.000000 3.220464 2.320791 3.833271 4.284536 3.680984 2.254614 3.571583 4.360865 0.993156 1.566362 3.552623 0.000000 6.138370 5.384874 6.635995 3.090929 0.986621 3.635503 4.119312 4.936655 4.111005 4.608663 4.528297 3.487071 0.000000 5.928230 5.134641 6.304480 3.220570 1.546834 2.999565 4.609304 5.501316 3.784537 4.242923 4.841668 3.371656 0.965391 0.000000 5.762983 5.395251 6.268324 0.979632 1.773858 4.387729 2.826136 3.525620 4.966106 5.812883 3.043081 4.423692 2.754681 3.169211 0.000000 5.275742 4.961218 5.892480 1.537991 2.180749 4.440570 1.869453 2.552826 4.676257 5.533897 2.214758 4.049422 3.050248 3.560619 0.977608 0.000000 4.148276 3.490769 4.104232 3.648325 3.730916 0.984294 5.117691 6.067712 2.749059 3.319512 4.755374 3.170005 3.742877 2.989469 4.307585 4.556983 0.000000 4.993548 4.256119 5.015786 3.764803 3.397961 1.549062 5.449146 6.413565 3.185988 3.630649 5.241082 3.439909 3.246214 2.364178 4.293624 4.668524 0.965249 0.000000 4.385322 4.191905 4.489005 1.819731 3.482351 3.136086 3.974759 4.795733 4.261015 5.164421 3.435667 4.301730 4.155653 3.879253 2.789309 3.093332 2.726538 3.202695 0.000000 4.137919 3.773570 4.182025 2.308271 3.356246 2.242246 4.279146 5.180520 3.594994 4.432059 3.795365 3.756902 3.821050 3.356296 3.186394 3.492587 1.741631 2.269684 0.987766 0.000000 5.013491 4.905597 4.967084 2.487231 4.221388 3.778829 4.849521 5.619312 5.061449 5.930862 4.269250 5.193965 4.897326 4.550217 3.458775 3.881432 3.184208 3.635452 0.964921 1.562602 0.000000 4.435693 3.713782 5.200780 4.010879 2.974918 3.536950 2.786070 3.467529 2.698004 3.150227 3.242348 1.707900 2.804681 3.177414 3.762181 3.252618 4.252534 4.293708 4.723843 4.421664 5.678098 0.000000 4.204684 3.658116 5.026862 3.548290 2.975349 3.818753 1.813292 2.498720 3.081803 3.716513 2.344371 2.174383 3.122174 3.579949 3.274101 2.578407 4.459515 4.625804 4.358875 4.253735 5.321369 0.980001 0.000000 4.983213 4.220301 5.653015 3.553592 2.121520 3.366584 3.103218 3.873871 3.011224 3.488393 3.579213 2.118279 1.831035 2.275206 3.249171 2.968018 3.916182 3.771502 4.424427 4.089636 5.341163 0.981181 1.546054 0.000000 2.781526 3.082676 3.241425 3.304412 4.760131 4.086166 2.714841 3.207502 4.060955 4.979772 1.733609 4.011246 5.395613 5.422300 3.831039 3.330687 4.329573 5.053819 2.801000 3.216151 3.427442 4.380037 3.680959 4.660548 0.000000 3.165141 3.275125 3.465024 2.599836 4.224221 3.580401 2.999201 3.664746 3.966039 4.918647 2.142263 3.964251 4.895123 4.825412 3.304197 3.039009 3.636685 4.330941 1.828174 2.317864 2.462885 4.388513 3.786466 4.468934 0.979349 0.000000 1.801383 2.194437 2.304305 3.901093 5.066626 3.691049 3.132182 3.662901 3.439131 4.296303 2.211938 3.551319 5.554474 5.487608 4.443191 3.938071 4.079781 4.883751 3.192294 3.332102 3.840067 4.241613 3.685114 4.635708 0.981934 1.553785 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:-3.2382,.0611,.455;-2.5958,-.6737,.5759;-3.7831,-.2033,-.2965;1.6002,1.1574,-1.2399;2.6324,-.4026,-.1307;-.6714,-1.9276,-.889;.5211,1.8878,1.5452;.5094,2.6366,2.1532;-1.2995,-1.8681,.7626;-1.5534,-2.7107,1.1596;-.2473,2.0089,.9326;-.5633,-1.508,1.3236;2.7381,-1.3199,.2168;2.2924,-1.8817,-.4295;2.3001,1.2846,-.5663;1.8074,1.5849,.2229;-.3545,-1.8681,-1.819;.463,-2.3807,-1.8415;.1363,.7787,-2.2522;-.0365,-.1889,-2.1545;.0752,.9707,-3.1959;.7658,-.8214,2.1475;.6601,.1456,2.0285;1.4957,-1.0584,1.5362;-1.4469,2.0435,-.3185;-.9483,1.6381,-1.0575;-2.1141,1.3687,-.0663; 0.7667443 0.6287373 0.5908242 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= 1.44D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.335695814251 -688.352728568668 -0.017032754417 -688.352801518548 -0.000072949880 -688.352815121149 -0.000013602602 -688.352822532026 -0.000007410877 -688.352822587076 -0.000000055050 -688.352822602940 -0.000000015864 -688.352822603186 -0.000000000246 -688.352822603 8 6.858987171031e+02 -2.838810196112e+03 8.587659884340e+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. PT1129.100S Fri Sep 30 09:59:07 2022 -19.12975 -19.12822 -19.12596 -19.12541 -19.12254 -19.12080 -19.11395 -19.11384 -19.11208 -1.02752 -1.01967 -1.01780 -1.01289 -1.00872 -1.00321 -0.99827 -0.99309 -0.98866 -0.54011 -0.53772 -0.53712 -0.53229 -0.52994 -0.52677 -0.52358 -0.52104 -0.51890 -0.44086 -0.42859 -0.42005 -0.40910 -0.40025 -0.39837 -0.38590 -0.38281 -0.36834 -0.32976 -0.32877 -0.32734 -0.32501 -0.32139 -0.32037 -0.31737 -0.31636 -0.31392 -0.00011 0.03684 0.04206 0.04823 0.07303 0.08055 0.09308 0.09886 0.10489 0.11987 0.12526 0.13235 0.13711 0.13867 0.14401 0.14904 0.15293 0.17220 0.17398 0.17840 0.18455 0.19197 0.20058 0.20469 0.20796 0.21414 0.22058 0.22548 0.23064 0.23491 0.24072 0.25085 0.25377 0.25819 0.26362 0.26769 0.27103 0.27707 0.28261 0.28721 0.28956 0.29576 0.29838 0.30378 0.31768 0.32231 0.36440 0.37917 0.41620 0.42260 0.44069 0.44745 0.46927 0.48469 0.48782 0.49584 0.50154 0.51022 0.51581 0.52472 0.53384 0.54665 0.55458 0.56025 0.56617 0.56916 0.57455 0.57637 0.58247 0.59644 0.60504 0.61223 0.62252 0.63059 0.65041 0.65637 0.66452 0.67209 0.67924 0.68470 0.70015 0.72024 0.72543 0.73278 0.75076 0.76804 0.77614 0.80213 0.81242 0.82222 0.83308 0.83430 0.84647 0.85925 0.86628 0.87097 0.87835 0.88339 0.88746 0.89358 0.89677 0.91080 0.92097 0.92140 0.92534 0.93347 0.93969 0.94151 0.95954 0.96424 0.97170 0.97968 0.99145 0.99396 0.99757 1.00908 1.02351 1.02644 1.03089 1.03839 1.04395 1.04750 1.05668 1.06473 1.06951 1.07661 1.08525 1.09303 1.09746 1.10492 1.11099 1.11935 1.13045 1.13623 1.15245 1.16204 1.17155 1.18127 1.18721 1.19307 1.20670 1.21926 1.24757 1.25727 1.26267 1.26783 1.28162 1.28894 1.30390 1.32128 1.33198 1.34011 1.34148 1.36665 1.38063 1.39195 1.39594 1.40389 1.42170 1.43026 1.44162 1.44897 1.45477 1.46783 1.49065 1.52338 1.53293 1.54063 1.55486 1.56372 1.56790 1.57729 1.58291 1.58515 1.60162 1.61817 1.62710 1.63725 1.66259 1.68478 1.71680 1.73541 1.75146 1.77711 1.78106 1.79850 1.83228 1.88079 1.88706 1.90467 1.93879 2.01787 2.03134 2.06633 2.10460 2.12944 2.14921 2.20038 2.21029 2.23104 2.24607 2.25887 2.27458 2.27619 2.29968 2.35344 2.36559 2.69975 2.71008 2.72569 2.73213 2.73315 2.75355 2.76254 2.76883 2.79497 2.80620 2.84093 2.85862 2.86221 2.88902 2.90886 2.94658 2.98785 3.01414 3.07893 3.10572 3.11905 3.12602 3.15298 3.17081 3.18819 3.19507 3.20298 3.22159 3.23880 3.26278 3.28199 3.29679 3.30560 3.31044 3.32719 3.34568 3.35218 3.36563 3.38300 3.38590 3.39201 3.40116 3.40973 3.41650 3.43276 3.44166 3.45073 3.46737 3.47201 3.48520 3.48768 3.49803 3.50548 3.52721 3.53171 3.53882 3.54939 3.56323 3.58192 3.58831 3.60679 3.63559 3.63665 3.77801 3.81916 3.83506 3.84844 3.86215 3.88895 3.93964 3.95182 3.98310 4.02070 4.02161 4.03099 4.04696 4.05862 4.09996 4.12718 4.15711 4.16078 4.17240 4.18108 4.19730 4.19976 4.21248 4.22820 4.24413 4.27071 4.28548 4.31734 4.34026 4.34358 4.35054 4.35778 4.36343 4.37507 4.39824 4.42050 4.63282 4.63828 4.64208 4.64934 4.66142 4.70605 4.73515 4.74937 4.79508 4.83197 4.85157 4.85790 4.86512 4.87581 4.88384 4.88816 4.90401 4.92578 5.01739 5.02038 5.03625 5.05593 5.06075 5.08154 5.13775 5.15228 5.16327 5.17984 5.18255 5.20798 5.21535 5.21867 5.22859 5.26522 5.27423 5.27609 5.28630 5.28860 5.30840 5.31212 5.31778 5.33507 5.34858 5.34941 5.35788 5.36402 5.38637 5.39326 5.40038 5.40924 5.41206 5.42359 5.43194 5.44412 5.45001 5.46102 5.47084 5.47579 5.48050 5.49154 5.54332 5.55394 5.56250 5.57393 5.57602 5.58580 5.58974 5.59455 5.59798 5.60589 5.60913 5.62628 5.63369 5.65128 5.67975 5.69684 5.70595 5.72700 5.73050 5.75293 5.76495 5.78184 5.79741 5.83310 5.86725 5.89980 5.91581 5.94846 5.95435 5.97010 6.93482 6.94588 6.95370 6.96624 6.96947 6.98572 6.99643 7.00171 7.01372 7.01631 7.02897 7.04066 7.06618 7.07284 7.09465 7.11523 7.12527 7.17521 14.36718 14.37479 14.37677 14.38152 14.38299 14.38685 14.39333 14.39681 14.40506 14.40536 14.40817 14.41025 14.41300 14.41868 14.42988 14.43192 14.44537 14.45197 14.45422 14.45820 14.46469 14.47339 14.47662 14.48092 14.49297 14.50813 14.52070 14.66722 14.66900 14.67434 14.67631 14.67884 14.69090 14.69303 14.69912 14.70653 15.04653 15.05933 15.06493 15.06870 15.07094 15.07599 15.07710 15.07948 15.08973 50.01017 50.01434 50.03144 50.03373 50.04371 50.06142 50.07396 50.09400 50.10831 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 -0.800394 0.491417 0.293444 0.425361 0.456596 0.475414 -0.777633 0.314205 -0.805308 0.302736 0.476988 0.511267 -0.751926 0.285752 -0.814034 0.382630 -0.767247 0.292272 -0.775003 0.483238 0.309111 -0.880034 0.429063 0.436210 -0.880402 0.425505 0.460771 -0.00000 -2.9422 -4.0449 -3.6842 6.2122 -78.9443 -53.2616 -56.2480 6.2380 -1.3957 6.2981 -16.1263 9.5564 6.5699 6.2380 -1.3957 6.2981 -70.4564 -42.5325 -49.0284 0.9080 -25.1935 -22.6065 1.9920 29.3328 24.1278 26.2472 -1368.5557 -751.6044 -654.5510 73.2688 87.3550 50.9827 49.2196 -33.9121 5.3686 -383.4332 -344.3775 -211.2181 26.0946 -42.3688 5.0276 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF154 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3528226 RMSD=7.715e-09 Dipole=-1.1600321,2.0149265,-0.7535496 Quadrupole=1.923514,-4.9893401,3.0658261,-11.1511126,1.6462003,-2.739017 PG=C01 [X(H18O9)] 0 1.3722315924 2.6953025798 1.2184038782 0 0.4629940474 2.3361222268 1.3253514545 0 1.2640397727 3.5008359773 0.6977834706 0 0.3479843119 -1.455397183 -1.8160241213 0 -1.3696407022 -2.1856790196 -0.6999003532 0 -1.5742826126 1.5017837344 -0.2793429136 0 1.7116193325 -1.6014791628 0.936090326 0 2.4640895948 -2.0322763254 1.3589529169 0 -1.1130461818 1.5312381506 1.427133564 0 -1.7488469266 1.9202754778 2.0406016371 0 2.0570455097 -0.7708331322 0.522523179 0 -1.0095976395 0.5819612301 1.7001374157 0 -2.2173374178 -2.0756680082 -0.2072260938 0 -2.6260608715 -1.2899518186 -0.5913801557 0 0.2628348554 -2.3280564574 -1.3791098548 0 0.8068068014 -2.2349696436 -0.5721731219 0 -1.7344719661 1.4863223667 -1.2503913883 0 -2.5215793598 0.9402972259 -1.3688171919 0 0.4622689104 0.2861658305 -2.3311143435 0 -0.3494171518 0.7377072427 -1.9950236511 0 0.5675978477 0.5659804752 -3.2485464983 0 -0.8083476221 -1.0860925814 2.0067576786 0 0.107764691 -1.283259888 1.7199372154 0 -1.3676994759 -1.4663295022 1.2959404649 0 2.4251162548 0.669106145 -0.3699441686 0 1.7874271634 0.5909218854 -1.1091082401 0 2.0876876855 1.4133435568 0.1745247963