Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF72 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7712,.2878,-1.9355;1.8725,-.4125,-1.2677;.9629,.0375,-2.431;-.9329,-1.4376,1.6292;-1.6128,-1.3108,-.3071;-.8551,.4023,-3.6328;1.6921,.6053,1.9248;2.4671,.9468,2.3815;-1.7387,1.5747,.4268;-1.9359,.7943,-.1377;1.4723,1.2656,1.2184;-2.4892,2.1685,.3301;-2.0389,-.7178,-.9833;-2.9421,-1.036,-1.083;-.8389,-2.1175,.9305;.0997,-2.0485,.6705;-.5441,-.4225,-3.2479;-1.1194,-.5607,-2.4667;1.8185,-1.5287,.2527;2.5435,-2.1277,.4564;1.8795,-.8045,.9155;-.9818,.0597,2.706;-.0315,.2542,2.6331;-1.3754,.6401,2.0305;.9506,2.1789,-.1125;1.2145,1.5538,-.824;-.0115,2.0557,-.0111; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211478/Gau-7502.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211478/" 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 CONF72 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 R30 R31 1 1 1 2 3 4 4 5 5 6 7 7 7 7 9 9 9 9 10 11 13 13 15 16 17 19 19 22 22 25 25 2 3 26 19 17 15 22 13 15 17 8 11 21 23 10 12 24 27 13 25 14 18 16 19 18 20 21 23 24 26 27 0.973 0.9805 1.7743 1.8869 1.7748 0.9794 1.8449 0.9952 1.6678 0.9618 0.9622 0.9917 1.744 1.8962 0.9831 0.9619 1.8914 1.8457 1.7355 1.6964 0.9628 1.7523 0.9763 1.8436 0.98 0.9622 0.9836 0.9728 0.9736 0.9831 0.9752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 8 8 8 11 11 21 10 10 10 12 12 24 5 5 5 10 10 14 4 4 5 3 3 6 2 2 2 16 16 20 4 4 23 7 9 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 23 24 25 25 25 3 26 26 11 21 23 21 23 23 12 24 27 24 27 27 10 14 18 14 18 18 5 16 16 6 18 18 16 20 21 20 21 21 23 24 24 22 22 26 27 27 104.4146 96.6774 103.8912 106.2775 118.3679 128.3553 98.6151 100.8287 99.449 106.0154 97.6523 104.9722 122.6931 123.0523 98.6368 99.36 105.9627 113.8263 113.2074 107.6508 115.7399 98.5734 103.4878 102.3733 103.6789 99.6784 104.4868 112.0904 121.1426 96.0596 118.6192 96.4759 105.6054 95.3166 95.1444 102.9304 162.3629 163.8227 98.2143 98.8457 105.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 15 13 9 7 15 13 7 1 9 1 1 15 13 9 7 15 13 7 1 9 2 3 4 5 10 11 16 18 21 26 27 2 3 4 5 10 11 16 18 21 26 27 19 17 22 15 13 25 19 17 19 25 25 19 17 22 15 13 25 19 17 19 25 25 5 4 1 1 1 2 6 2 1 4 3 5 4 1 1 1 2 6 2 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.4999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.1384 169.4688 177.1831 174.2535 172.9788 175.7155 175.3932 172.7421 175.1531 180.0365 190.7111 179.2652 177.5113 172.8303 170.9974 173.0242 168.2211 182.939 189.9163 174.1442 191.7485 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 26 26 3 3 3 26 26 26 2 2 3 3 8 8 8 11 11 11 23 23 23 8 8 21 21 23 23 12 12 12 24 24 24 27 27 27 10 10 12 12 24 24 10 10 14 14 18 18 5 5 10 10 14 14 4 4 4 5 5 5 5 5 16 16 8 11 21 10 12 27 4 24 4 23 1 1 1 1 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 7 7 7 9 9 9 22 22 22 22 17 17 17 17 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 23 23 23 24 24 24 23 23 24 24 6 18 6 18 16 20 21 16 20 21 11 27 11 27 2 16 20 2 16 20 2 16 20 26 27 26 27 26 27 5 14 18 5 14 18 5 14 18 11 26 11 26 11 26 4 16 4 16 4 16 3 6 3 6 3 6 2 20 21 2 20 21 23 24 23 24 22 22 22 22 22 22 7 7 9 9 157.1114 49.7468 57.0244 -50.3403 -27.9245 122.8739 -125.8419 76.0881 -133.1135 -21.8293 14.9336 -85.2607 121.0918 20.8974 -98.9845 148.817 26.2574 14.1768 -98.0216 139.4187 115.8582 3.6597 -118.8999 109.9426 -144.0673 -12.7294 93.2607 -112.8303 -6.8402 -142.6946 -31.719 99.9108 -15.5338 95.4418 -132.9284 83.8234 -165.2009 -33.5712 -94.6094 4.3367 142.1629 -118.891 4.6229 103.5691 15.4925 -89.6783 -100.983 153.8462 127.3855 22.2147 -51.7452 -157.6605 56.1865 -49.7287 -175.9285 78.1562 -97.7852 110.242 -0.2395 2.0663 -149.9064 99.6121 -107.3527 -4.237 -4.0961 99.0196 166.3691 45.3533 -55.392 63.8402 178.4863 -42.663 53.3438 -43.1884 -50.9288 45.7397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 614.9116823194 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= 2.48D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 58 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00070 0.00212 0.00247 0.00319 0.00406 0.00453 0.00510 0.00583 0.00675 0.00739 0.00889 0.01032 0.01233 0.01351 0.01396 0.01619 0.01674 0.02524 0.02681 0.03185 0.03415 0.03443 0.03504 0.03612 0.03955 0.04153 0.04268 0.04409 0.04487 0.04620 0.04846 0.04934 0.05097 0.05178 0.05321 0.05440 0.05641 0.05789 0.06011 0.06092 0.06188 0.06338 0.06433 0.06502 0.06639 0.06829 0.07104 0.07166 0.07550 0.07814 0.08335 0.08446 0.08642 0.09722 0.10359 0.13494 0.37168 0.39975 0.41540 0.44926 0.47553 0.48070 0.48725 0.49646 0.50016 0.50228 0.50965 0.51230 0.52077 0.54942 0.55041 0.55097 0.55126 0.55411 -2.93867126e-09 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 R30 R31 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 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.84762 1.85408 3.41051 3.49454 3.41977 1.85552 3.48135 1.87463 3.25741 1.82382 1.82337 1.87113 3.39736 3.52353 1.85865 1.82330 3.51457 3.46807 3.37541 3.29737 1.82415 3.34735 1.84966 3.48942 1.85836 1.82375 1.85784 1.84671 1.84721 1.85866 1.84970 1.83671 1.68682 1.84516 1.85845 2.14939 2.20284 1.72974 1.67273 1.73970 1.85700 1.77223 1.87766 2.20743 2.12061 1.58384 1.71313 1.85300 1.92387 2.03669 1.90106 2.01011 1.73017 1.80682 1.86720 1.89877 1.74519 1.83563 1.81760 2.13011 1.74637 2.11126 1.72556 1.85430 1.66638 1.66103 1.81229 2.88246 2.90587 1.72067 1.77190 1.83355 3.07591 3.09767 2.96157 3.07808 2.98060 3.00627 3.12265 3.02530 2.94706 3.05435 3.12928 3.33462 3.10944 3.10429 3.00810 2.95327 2.97841 2.93228 3.13973 3.37701 3.03043 3.27042 2.86343 0.95259 1.10319 -0.80765 -0.51786 1.99750 -2.27575 1.33597 -2.43185 -0.42191 0.31783 -1.48021 2.19047 0.39243 -1.81582 2.64674 0.43381 0.19797 -1.62266 2.44760 1.88069 0.06006 -2.15287 2.04750 -2.37987 -0.20368 1.65214 -1.94554 -0.08973 -2.59000 -0.64815 1.72430 -0.24286 1.69899 -2.21175 1.35908 -2.98225 -0.60981 -1.70915 0.05062 2.40647 -2.11695 0.06416 1.82393 0.26751 -1.58517 -1.82409 2.60642 2.21461 0.36193 -0.87387 -2.82659 0.96554 -0.98718 -2.96971 1.36075 -1.73049 2.02436 0.04280 0.03814 -2.49019 1.81143 -1.96164 -0.14567 -0.07288 1.74309 2.83027 0.81678 -0.93382 0.86462 2.96979 -1.02241 0.88219 -0.80572 -0.59917 1.09290 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00019 0.00010 -0.00054 -0.00376 -0.00003 -0.00017 0.00564 0.00007 0.00073 0.00010 0.00011 -0.00016 -0.00385 -0.00785 0.00028 0.00007 0.00475 0.00355 -0.00421 0.00317 0.00007 -0.00048 -0.00007 0.00365 0.00005 0.00005 0.00040 0.00036 0.00008 0.00020 -0.00009 0.00043 -0.00422 -0.00394 0.00014 -0.00991 0.00770 -0.00319 0.00684 -0.00002 -0.00008 -0.00721 0.00893 -0.00908 -0.00077 0.00963 0.00504 0.00023 0.01124 0.00092 -0.02378 0.00811 -0.00298 0.00005 -0.00861 -0.00073 0.00000 -0.00038 0.00964 -0.00269 0.00458 -0.00614 -0.00496 0.00008 -0.00438 -0.00551 -0.00094 0.01019 -0.00005 -0.00087 -0.00670 -0.00119 0.00164 0.00370 -0.00174 0.00042 0.00477 0.00040 -0.00196 0.00562 -0.00044 -0.00056 -0.00412 -0.00068 -0.00379 0.00069 -0.00141 -0.00286 -0.00317 0.00204 0.00092 -0.00246 0.00697 -0.00054 -0.02582 -0.02500 -0.02076 -0.01994 0.01181 0.01149 0.01404 0.00662 0.00630 0.00886 -0.00417 0.00272 -0.00578 0.00111 -0.00091 -0.01070 -0.00183 -0.00815 -0.01794 -0.00908 -0.00151 -0.01130 -0.00243 -0.01041 -0.01296 0.00232 -0.00023 0.00214 -0.00041 0.00575 0.00886 -0.00345 -0.01178 -0.00866 -0.02098 -0.00258 0.00053 -0.01178 0.00582 0.00249 -0.00136 -0.00469 0.00178 -0.00155 0.00869 0.01148 0.00592 0.00871 -0.01332 -0.01053 0.01734 0.01768 0.01832 0.01866 0.00216 0.00250 0.00434 0.00366 0.00935 0.00008 -0.00060 0.00509 0.00601 0.00438 -0.00376 -0.00539 0.01798 0.00817 0.01013 0.07973 0.06674 0.06912 -0.00203 0.00492 -0.07591 -0.08198 -0.00018 -0.00008 0.00060 0.00384 -0.00010 0.00018 -0.00568 -0.00006 -0.00087 -0.00009 -0.00012 0.00017 0.00376 0.00797 -0.00029 -0.00007 -0.00502 -0.00361 0.00415 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0.00136 -0.00876 -0.01158 -0.00596 -0.00878 0.01362 0.01081 -0.01741 -0.01794 -0.01856 -0.01909 -0.00221 -0.00275 -0.00449 -0.00383 -0.00949 -0.00027 0.00039 -0.00528 -0.00591 -0.00433 0.00391 0.00549 -0.01739 -0.00783 -0.00978 -0.07950 -0.06624 -0.06864 0.00170 -0.00524 0.07558 0.08176 -0.00002 -0.00000 0.00006 0.00006 -0.00014 0.00000 -0.00005 0.00003 -0.00013 0.00001 -0.00001 -0.00002 -0.00010 0.00009 0.00001 0.00000 -0.00023 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00003 0.00002 -0.00002 0.00008 -0.00019 0.00023 0.00002 -0.00001 -0.00011 0.00003 0.00001 -0.00017 0.00012 -0.00009 0.00008 -0.00004 0.00000 -0.00015 -0.00000 0.00037 -0.00019 -0.00002 -0.00000 0.00008 0.00021 0.00007 -0.00004 0.00004 0.00010 0.00004 -0.00015 -0.00000 -0.00002 0.00012 0.00008 0.00003 0.00001 -0.00007 -0.00003 0.00000 0.00003 -0.00020 0.00001 -0.00009 -0.00002 -0.00005 0.00001 -0.00002 -0.00006 -0.00005 0.00007 0.00008 0.00001 0.00000 -0.00004 0.00009 -0.00001 -0.00007 -0.00006 0.00026 -0.00014 -0.00005 -0.00002 0.00013 0.00009 0.00011 0.00006 0.00003 -0.00007 0.00002 -0.00001 -0.00010 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00010 0.00005 0.00021 0.00010 0.00005 0.00021 0.00009 0.00004 0.00019 -0.00025 -0.00022 -0.00008 -0.00006 0.00003 0.00006 -0.00009 -0.00011 0.00001 0.00008 0.00007 0.00018 0.00015 0.00013 0.00025 -0.00016 -0.00017 0.00003 0.00001 -0.00013 -0.00014 -0.00006 -0.00007 -0.00007 -0.00008 0.00032 0.00030 -0.00020 -0.00039 -0.00016 -0.00035 -0.00003 -0.00022 -0.00016 -0.00021 -0.00012 -0.00018 -0.00023 -0.00014 0.00009 0.00013 0.00016 0.00020 0.00051 0.00031 0.00030 0.00029 0.00041 0.00044 -0.00034 -0.00046 -0.00036 -0.00022 1.84759 1.85408 3.41057 3.49459 3.41962 1.85552 3.48129 1.87466 3.25729 1.82383 1.82336 1.87111 3.39727 3.52362 1.85865 1.82330 3.51434 3.46805 3.37536 3.29744 1.82415 3.34735 1.84967 3.48940 1.85837 1.82376 1.85786 1.84669 1.84721 1.85865 1.84971 1.83674 1.68684 1.84514 1.85853 2.14920 2.20307 1.72976 1.67273 1.73958 1.85702 1.77224 1.87749 2.20755 2.12052 1.58392 1.71309 1.85300 1.92372 2.03669 1.90143 2.00992 1.73015 1.80682 1.86728 1.89898 1.74526 1.83558 1.81765 2.13022 1.74641 2.11111 1.72555 1.85428 1.66650 1.66111 1.81232 2.88247 2.90580 1.72064 1.77190 1.83358 3.07571 3.09768 2.96148 3.07806 2.98055 3.00628 3.12263 3.02524 2.94701 3.05442 3.12936 3.33463 3.10944 3.10425 3.00820 2.95326 2.97834 2.93222 3.13999 3.37687 3.03038 3.27041 2.86356 0.95268 1.10330 -0.80758 -0.51784 1.99743 -2.27573 1.33597 -2.43195 -0.42193 0.31781 -1.48023 2.19049 0.39245 -1.81571 2.64680 0.43402 0.19807 -1.62260 2.44780 1.88078 0.06010 -2.15267 2.04725 -2.38010 -0.20376 1.65208 -1.94551 -0.08967 -2.59009 -0.64826 1.72430 -0.24278 1.69906 -2.21157 1.35923 -2.98212 -0.60956 -1.70931 0.05045 2.40650 -2.11693 0.06403 1.82379 0.26745 -1.58524 -1.82416 2.60633 2.21493 0.36224 -0.87407 -2.82698 0.96538 -0.98753 -2.96974 1.36053 -1.73066 2.02415 0.04268 0.03795 -2.49043 1.81129 -1.96154 -0.14554 -0.07272 1.74329 2.83077 0.81709 -0.93352 0.86490 2.97020 -1.02197 0.88185 -0.80618 -0.59953 1.09269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000672 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.825830e-09 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 R30 R31 1 1 1 2 3 4 4 5 5 6 7 7 7 7 9 9 9 9 10 11 13 13 15 16 17 19 19 22 22 25 25 2 3 26 19 17 15 22 13 15 17 8 11 21 23 10 12 24 27 13 25 14 18 16 19 18 20 21 23 24 26 27 0.9777 0.9811 1.8048 1.8492 1.8097 0.9819 1.8423 0.992 1.7237 0.9651 0.9649 0.9902 1.7978 1.8646 0.9836 0.9648 1.8598 1.8352 1.7862 1.7449 0.9653 1.7713 0.9788 1.8465 0.9834 0.9651 0.9831 0.9772 0.9775 0.9836 0.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 8 8 8 11 11 21 10 10 10 12 12 24 5 5 5 10 10 14 4 4 5 3 3 6 2 2 2 16 16 20 4 4 23 7 9 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 23 24 25 25 25 3 26 26 11 21 23 21 23 23 12 24 27 24 27 27 10 14 18 14 18 18 5 16 16 6 18 18 16 20 21 20 21 21 23 24 24 22 22 26 27 27 105.2356 96.6477 105.7196 106.4815 123.1509 126.2132 99.1068 95.8406 99.6772 106.398 101.5414 107.5817 126.4765 121.5018 90.7473 98.1549 106.1691 110.2295 116.6939 108.9228 115.1708 99.1317 103.5232 106.9826 108.7916 99.992 105.1736 104.141 122.0465 100.0598 120.9662 98.8673 106.2436 95.4767 95.1698 103.8365 165.1527 166.4944 98.5872 101.5221 105.0547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 15 13 9 7 15 13 7 1 9 1 1 15 13 9 7 15 13 7 1 2 3 4 5 10 11 16 18 21 26 27 2 3 4 5 10 11 16 18 21 26 19 17 22 15 13 25 19 17 19 25 25 19 17 22 15 13 25 19 17 19 25 5 4 1 1 1 2 6 2 1 4 3 5 4 1 1 1 2 6 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.4835 169.6854 176.3612 170.7757 172.2466 178.9145 173.3369 168.8543 175.0015 179.2946 191.0599 178.1577 177.8625 172.3516 169.21 170.6506 168.0073 179.8933 193.4887 173.6306 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 26 26 3 3 3 26 26 26 2 2 3 3 8 8 8 11 11 11 23 23 23 8 8 21 21 23 23 12 12 12 24 24 24 27 27 27 10 10 12 12 24 24 10 10 14 14 18 18 5 5 10 10 14 14 4 4 4 5 5 5 5 5 16 16 8 11 21 10 12 27 4 24 4 1 1 1 1 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 7 7 7 9 9 9 22 22 22 17 17 17 17 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 23 23 23 24 24 24 23 23 24 6 18 6 18 16 20 21 16 20 21 11 27 11 27 2 16 20 2 16 20 2 16 20 26 27 26 27 26 27 5 14 18 5 14 18 5 14 18 11 26 11 26 11 26 4 16 4 16 4 16 3 6 3 6 3 6 2 20 21 2 20 21 23 24 23 24 22 22 22 22 22 22 7 7 9 164.0624 54.5795 63.2082 -46.2747 -29.6714 114.448 -130.391 76.5457 -139.3349 -24.1739 18.2103 -84.8098 125.5048 22.4847 -104.0388 151.6472 24.8556 11.3426 -92.9714 140.237 107.7553 3.4413 -123.3503 117.313 -136.3566 -11.6699 94.6605 -111.4714 -5.141 -148.3961 -37.1361 98.795 -13.915 97.345 -126.7239 77.8694 -170.8706 -34.9395 -97.9272 2.9004 137.8804 -121.2921 3.6762 104.5037 15.3272 -90.8235 -104.5128 149.3366 126.888 20.7373 -50.0691 -161.9518 55.3216 -56.5612 -170.1521 77.9652 -99.15 115.9873 2.4525 2.1851 -142.6776 103.7876 -112.3934 -8.3461 -4.1757 99.8716 162.1623 46.7981 -53.5041 49.539 170.1565 -58.5799 50.5457 -46.1641 -34.3299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263845202 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:1.7712,.2878,-1.9355;1.8725,-.4125,-1.2677;.9629,.0375,-2.431;-.9329,-1.4376,1.6292;-1.6128,-1.3108,-.3071;-.8551,.4023,-3.6328;1.6921,.6053,1.9248;2.4671,.9469,2.3815;-1.7387,1.5747,.4268;-1.9359,.7942,-.1377;1.4723,1.2656,1.2184;-2.4892,2.1685,.3301;-2.0389,-.7178,-.9833;-2.9421,-1.036,-1.083;-.8389,-2.1175,.9305;.0997,-2.0485,.6705;-.5441,-.4225,-3.2479;-1.1194,-.5607,-2.4667;1.8185,-1.5287,.2527;2.5435,-2.1277,.4564;1.8795,-.8045,.9155;-.9818,.0597,2.706;-.0315,.2542,2.6331;-1.3753,.6401,2.0306;.9506,2.1789,-.1125;1.2145,1.5538,-.824;-.0115,2.0557,-.0111; 0.000000 0.972987 0.000000 0.980530 1.543740 0.000000 4.795416 4.160884 4.717521 0.000000 4.081515 3.725222 3.600447 2.056162 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0.6554546 0.5748629 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= 2.76D-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 -8.47264793e-02 -9.22792772e-01 -4.93309681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001706180 0.001997510 -0.000782941 0.000641138 -0.002672047 0.002700196 -0.001174374 -0.000709533 -0.001461048 -0.000310652 0.001165440 0.001948050 -0.000442275 -0.000141608 -0.000185295 -0.001177644 0.002866596 -0.002377040 -0.001899873 -0.001602701 0.001009638 0.002169173 0.000871327 0.001594328 0.002610680 0.000740302 0.002296526 -0.000810706 -0.001703399 -0.001349546 0.000211165 0.000876911 -0.000136319 -0.002154935 0.002139293 -0.000316499 0.001009960 0.000273823 -0.001017581 -0.002584865 -0.000810877 -0.000606615 -0.001151908 -0.002063974 0.000300729 0.003041627 -0.000152469 -0.000798682 0.002350169 -0.001659157 -0.001885378 -0.002041128 -0.000716214 0.002953935 -0.001852395 -0.000049171 -0.002405152 0.002092628 -0.002205511 0.000120544 0.000280218 0.001343663 0.001639726 -0.001660135 -0.002025703 0.001957398 0.003840941 0.000484597 -0.000283238 -0.001479517 0.002241682 -0.002329063 0.001365257 0.002204559 0.000169745 0.000686584 -0.000506379 -0.001433563 -0.003265314 -0.000186959 0.000677146 0.003840941 0.001660370 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329594102994 -688.329850421138 -0.000256318144 -688.329850287405 0.000000133733 -688.329853451500 -0.000003164095 -688.329853645887 -0.000000194387 -688.329853648481 -0.000000002595 -688.329853649654 -0.000000001173 -688.329853649663 -0.000000000009 -688.329853650 8 6.859647925751e+02 -2.848577137499e+03 8.637134538813e+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) PT19592.200S Sat Oct 1 07:56:46 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 -0.771455 0.351534 0.414881 0.372455 0.438203 0.310030 -0.771185 0.345096 -0.763247 0.415419 0.412357 0.347500 -0.773748 0.337334 -0.767554 0.387333 -0.734372 0.417542 -0.744884 0.342216 0.414225 -0.698313 0.354612 0.357553 -0.783037 0.403625 0.385879 -0.00000 -19.13075 -19.13072 -19.13001 -19.12856 -19.12225 -19.11476 -19.11379 -19.11199 -19.11060 -1.02984 -1.02402 -1.01750 -1.01228 -1.01040 -1.00417 -1.00007 -0.99223 -0.98785 -0.54905 -0.54654 -0.53412 -0.53208 -0.53041 -0.52556 -0.52201 -0.52045 -0.51894 -0.43712 -0.42954 -0.42088 -0.40766 -0.40200 -0.39554 -0.38856 -0.38203 -0.36845 -0.33254 -0.33109 -0.32707 -0.32512 -0.32129 -0.31920 -0.31629 -0.31334 -0.31147 0.00456 0.03792 0.04708 0.05819 0.07259 0.08423 0.09143 0.10456 0.10662 0.11564 0.12440 0.13114 0.13675 0.14584 0.15308 0.15563 0.15791 0.16753 0.17237 0.18049 0.19039 0.20039 0.20412 0.20743 0.21721 0.22137 0.22765 0.23352 0.23598 0.23791 0.24697 0.25578 0.26028 0.26558 0.27072 0.27171 0.27302 0.27749 0.28062 0.28639 0.29094 0.29659 0.30099 0.31416 0.33036 0.35360 0.39506 0.42339 0.44445 0.45640 0.46814 0.47074 0.49270 0.49610 0.51401 0.52292 0.53449 0.55213 0.55725 0.56178 0.57031 0.58437 0.58843 0.60096 0.61392 0.61509 0.63276 0.64691 0.65345 0.66510 0.67586 0.68277 0.93700 0.93845 0.95734 0.96686 0.97088 0.97489 0.99577 1.00775 1.01369 1.02607 1.02977 1.04573 1.04820 1.05034 1.06062 1.06595 1.07572 1.07676 1.08525 1.09925 1.10977 1.11140 1.12036 1.12509 1.13328 1.14458 1.17206 1.21747 1.23578 1.25746 1.26490 1.27425 1.28545 1.29510 1.29735 1.31913 1.32174 1.33472 1.34985 1.36679 1.38896 1.39604 1.40193 1.41856 1.43849 1.44552 1.45259 1.46316 1.48491 1.48673 1.50583 1.52520 1.54887 1.56579 1.57684 1.59008 1.60491 1.61719 1.62537 1.64536 1.67233 1.69322 1.69589 1.71154 1.72012 1.73837 1.78114 1.79358 1.80244 1.81777 1.84622 1.86130 2.02188 2.03498 2.03895 2.04769 2.05670 2.20839 2.24563 2.25349 2.29338 2.30234 2.31794 2.33693 2.35499 2.36996 2.37429 2.38876 2.45208 2.47130 2.54443 2.55141 2.55911 2.58316 2.60795 2.67810 2.68768 2.69477 2.70757 2.72257 2.74483 2.75731 2.77605 2.79479 2.80209 2.82898 2.83726 2.85326 3.06273 3.07792 3.07830 3.08783 3.08916 3.10386 3.11248 3.11831 3.12439 3.13264 3.13642 3.14860 3.15843 3.16002 3.16995 3.17442 3.20721 3.21788 3.29066 3.29819 3.31653 3.32571 3.33496 3.33805 3.35513 3.36733 3.38745 3.67436 3.69134 3.70427 3.71698 3.72210 3.72685 3.73460 3.76072 3.78319 3.90101 3.90915 3.91857 3.92246 3.92666 3.94276 3.94355 3.95556 3.96544 5.00780 5.01630 5.02560 5.03228 5.04118 5.04490 5.05510 5.06371 5.08525 5.35020 5.38066 5.39639 5.42697 5.44738 5.46435 5.47504 5.50927 5.51554 5.64528 5.65157 5.66290 5.67315 5.67517 5.71205 5.72212 5.76302 5.76752 49.88057 49.90906 49.91511 49.91972 49.92336 49.92855 49.93686 49.94894 49.97435 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 -0.782066 0.366966 0.411158 0.362576 0.418250 0.314702 -0.760465 0.349692 -0.756363 0.395490 0.403506 0.354824 -0.744232 0.336608 -0.760551 0.384450 -0.739440 0.413375 -0.729286 0.350246 0.390783 -0.727582 0.368916 0.372426 -0.779886 0.389642 0.396262 -0.00000 1.57777408e-01 -9.44909045e-01 -3.67188476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4010 -2.4017 -0.9333 2.6077 -57.1601 -55.3260 -66.9441 -28.0388 -3.9498 16.6105 2.6500 4.4840 -7.1340 -28.0388 -3.9498 16.6105 -6.6348 -36.9121 1.4364 2.5837 13.8526 -31.4348 7.5475 -2.7458 7.9079 -11.3930 -1119.0119 -834.6651 -744.4483 -217.7337 -62.3845 -188.6215 111.3488 -25.3597 141.6440 -337.4799 -282.0928 -190.8325 -18.8970 15.9829 -37.1248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3298536 5.505E-9 8.562E-6 15.3830987,-5.2622982,-10.1208005,-10.1820872,18.1669608,0.4053627 C01[X(H18O9)] -0.9506018 0.3763039 0.0855905 -0.000006471 -0.000015365 0.000001711 -0.000005387 -0.000009883 -0.000008673 -0.000006462 -0.000009958 -0.000003406 -0.000003274 0.000003834 0.000005570 -0.000005171 0.000006226 0.000014879 -0.000011432 -0.000000156 0.000000875 0.000008805 -0.000005873 -0.000007196 0.000013547 -0.000013251 -0.000008146 0.000014064 0.000008553 0.000005483 0.000003838 0.000006435 0.000007259 0.000007463 -0.000005943 -0.000001921 0.000014957 0.000017643 0.000001127 -0.000010028 0.000016004 0.000004071 -0.000008740 0.000013568 0.000004840 -0.000010168 0.000009691 -0.000000300 -0.000011340 -0.000003620 0.000006253 -0.000004084 -0.000001812 0.000000976 -0.000013432 0.000001527 0.000005447 -0.000001176 -0.000007531 -0.000006086 -0.000012716 -0.000016629 -0.000002247 -0.000002169 -0.000010918 -0.000002138 0.000011407 -0.000002605 0.000002716 0.000003104 0.000012017 -0.000007599 0.000004085 0.000016475 0.000003420 0.000018401 -0.000005271 -0.000005779 0.000006443 -0.000006372 -0.000008516 0.000005935 0.000003213 -0.000002622 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:1.726,.2441,-1.886;1.8369,-.4586,-1.2154;.9367,-.0182,-2.4064;-.8777,-1.3782,1.5606;-1.6825,-1.2723,-.3923;-.884,.2908,-3.7924;1.7859,.5977,2.0225;2.4951,.9983,2.5398;-1.8119,1.5917,.4382;-2.0611,.843,-.1489;1.5429,1.2548,1.3228;-2.5153,2.2472,.3572;-2.1536,-.697,-1.049;-3.0319,-1.0814,-1.1617;-.7853,-2.0543,.8546;.1596,-1.9976,.6055;-.5753,-.4735,-3.2904;-1.1981,-.5529,-2.5336;1.9184,-1.535,.2861;2.6317,-2.1707,.4223;2.0239,-.8497,.9831;-.9167,.1011,2.6579;.0416,.284,2.602;-1.3077,.6969,1.9887;.9012,2.1474,-.0323;1.1591,1.5281,-.7515;-.0615,2.0148,.0845; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF72 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:1.726,.2441,-1.886;1.8369,-.4586,-1.2154;.9367,-.0182,-2.4064;-.8777,-1.3782,1.5606;-1.6825,-1.2723,-.3923;-.884,.2908,-3.7924;1.7859,.5977,2.0225;2.4951,.9983,2.5398;-1.8119,1.5917,.4382;-2.0611,.843,-.1489;1.5429,1.2548,1.3228;-2.5153,2.2472,.3572;-2.1536,-.697,-1.049;-3.0319,-1.0814,-1.1617;-.7853,-2.0543,.8546;.1596,-1.9976,.6055;-.5753,-.4735,-3.2904;-1.1981,-.5529,-2.5336;1.9184,-1.535,.2861;2.6317,-2.1707,.4223;2.0239,-.8497,.9831;-.9167,.1011,2.6579;.0416,.284,2.602;-1.3077,.6969,1.9887;.9012,2.1474,-.0323;1.1591,1.5281,-.7515;-.0615,2.0148,.0845; Optimization 9Agua-solo CONF72 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/CONF72/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 R30 R31 1 1 1 2 3 4 4 5 5 6 7 7 7 7 9 9 9 9 10 11 13 13 15 16 17 19 19 22 22 25 25 2 3 26 19 17 15 22 13 15 17 8 11 21 23 10 12 24 27 13 25 14 18 16 19 18 20 21 23 24 26 27 0.9777 0.9811 1.8048 1.8492 1.8097 0.9819 1.8423 0.992 1.7237 0.9651 0.9649 0.9902 1.7978 1.8646 0.9836 0.9648 1.8598 1.8352 1.7862 1.7449 0.9653 1.7713 0.9788 1.8465 0.9834 0.9651 0.9831 0.9772 0.9775 0.9836 0.9788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 8 8 8 11 11 21 10 10 10 12 12 24 5 5 5 10 10 14 4 4 5 3 3 6 2 2 2 16 16 20 4 4 23 7 9 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 23 24 25 25 25 3 26 26 11 21 23 21 23 23 12 24 27 24 27 27 10 14 18 14 18 18 5 16 16 6 18 18 16 20 21 20 21 21 23 24 24 22 22 26 27 27 105.2356 96.6477 105.7196 106.4815 123.1509 126.2132 99.1068 95.8406 99.6772 106.398 101.5414 107.5817 126.4765 121.5018 90.7473 98.1549 106.1691 110.2295 116.6939 108.9228 115.1708 99.1317 103.5232 106.9826 108.7916 99.992 105.1736 104.141 122.0465 100.0598 120.9662 98.8673 106.2436 95.4767 95.1698 103.8365 165.1527 166.4944 98.5872 101.5221 105.0547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 15 13 9 7 15 13 7 1 9 1 1 15 13 9 7 15 13 7 1 9 2 3 4 5 10 11 16 18 21 26 27 2 3 4 5 10 11 16 18 21 26 27 19 17 22 15 13 25 19 17 19 25 25 19 17 22 15 13 25 19 17 19 25 25 5 4 1 1 1 2 6 2 1 4 3 5 4 1 1 1 2 6 2 1 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4835 169.6854 176.3612 170.7757 172.2466 178.9145 173.3369 168.8543 175.0015 179.2946 191.0599 178.1577 177.8625 172.3516 169.21 170.6506 168.0073 179.8933 193.4887 173.6306 187.3815 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 26 26 3 3 3 26 26 26 2 2 3 3 8 8 8 11 11 11 23 23 23 8 8 21 21 23 23 12 12 12 24 24 24 27 27 27 10 10 12 12 24 24 10 10 14 14 18 18 5 5 10 10 14 14 4 4 4 5 5 5 5 5 16 16 8 11 21 10 12 27 4 24 4 23 1 1 1 1 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 7 7 7 9 9 9 22 22 22 22 17 17 17 17 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 13 13 13 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 23 23 23 24 24 24 23 23 24 24 6 18 6 18 16 20 21 16 20 21 11 27 11 27 2 16 20 2 16 20 2 16 20 26 27 26 27 26 27 5 14 18 5 14 18 5 14 18 11 26 11 26 11 26 4 16 4 16 4 16 3 6 3 6 3 6 2 20 21 2 20 21 23 24 23 24 22 22 22 22 22 22 7 7 9 9 164.0624 54.5795 63.2082 -46.2747 -29.6714 114.448 -130.391 76.5457 -139.3349 -24.1739 18.2103 -84.8098 125.5048 22.4847 -104.0388 151.6472 24.8556 11.3426 -92.9714 140.237 107.7553 3.4413 -123.3503 117.313 -136.3566 -11.6699 94.6605 -111.4714 -5.141 -148.3961 -37.1361 98.795 -13.915 97.345 -126.7239 77.8694 -170.8706 -34.9395 -97.9272 2.9004 137.8804 -121.2921 3.6762 104.5037 15.3272 -90.8235 -104.5128 149.3366 126.888 20.7373 -50.0691 -161.9518 55.3216 -56.5612 -170.1521 77.9652 -99.15 115.9873 2.4525 2.1851 -142.6776 103.7876 -112.3934 -8.3461 -4.1757 99.8716 162.1623 46.7981 -53.5041 49.539 170.1565 -58.5799 50.5457 -46.1641 -34.3299 62.6188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00032 0.00040 0.00090 0.00109 0.00119 0.00153 0.00170 0.00229 0.00239 0.00278 0.00333 0.00373 0.00418 0.00470 0.00494 0.00502 0.00536 0.00562 0.00649 0.00691 0.00716 0.00789 0.00814 0.00837 0.00926 0.00937 0.00977 0.00987 0.01033 0.01100 0.01161 0.01173 0.01198 0.01235 0.01271 0.01310 0.01361 0.01412 0.01458 0.01496 0.01595 0.01606 0.01641 0.01725 0.01814 0.01891 0.02060 0.03584 0.03783 0.03992 0.04285 0.04535 0.04646 0.05025 0.05349 0.06338 0.32029 0.35354 0.36062 0.40038 0.42044 0.43422 0.43948 0.44672 0.45126 0.45481 0.45919 0.46512 0.47687 0.52627 0.52638 0.52707 0.52757 0.52803 Angle between quadratic step and forces= 71.75 degrees. 1 2 0.00058029 0.00000043 0.00000150 0.00000021 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 R30 R31 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 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.84762 1.85408 3.41051 3.49454 3.41977 1.85552 3.48135 1.87463 3.25741 1.82382 1.82337 1.87113 3.39736 3.52353 1.85865 1.82330 3.51457 3.46807 3.37541 3.29737 1.82415 3.34735 1.84966 3.48942 1.85836 1.82375 1.85784 1.84671 1.84721 1.85866 1.84970 1.83671 1.68682 1.84516 1.85845 2.14939 2.20284 1.72974 1.67273 1.73970 1.85700 1.77223 1.87766 2.20743 2.12061 1.58384 1.71313 1.85300 1.92387 2.03669 1.90106 2.01011 1.73017 1.80682 1.86720 1.89877 1.74519 1.83563 1.81760 2.13011 1.74637 2.11126 1.72556 1.85430 1.66638 1.66103 1.81229 2.88246 2.90587 1.72067 1.77190 1.83355 3.07591 3.09767 2.96157 3.07808 2.98060 3.00627 3.12265 3.02530 2.94706 3.05435 3.12928 3.33462 3.10944 3.10429 3.00810 2.95327 2.97841 2.93228 3.13973 3.37701 3.03043 3.27042 2.86343 0.95259 1.10319 -0.80765 -0.51786 1.99750 -2.27575 1.33597 -2.43185 -0.42191 0.31783 -1.48021 2.19047 0.39243 -1.81582 2.64674 0.43381 0.19797 -1.62266 2.44760 1.88069 0.06006 -2.15287 2.04750 -2.37987 -0.20368 1.65214 -1.94554 -0.08973 -2.59000 -0.64815 1.72430 -0.24286 1.69899 -2.21175 1.35908 -2.98225 -0.60981 -1.70915 0.05062 2.40647 -2.11695 0.06416 1.82393 0.26751 -1.58517 -1.82409 2.60642 2.21461 0.36193 -0.87387 -2.82659 0.96554 -0.98718 -2.96971 1.36075 -1.73049 2.02436 0.04280 0.03814 -2.49019 1.81143 -1.96164 -0.14567 -0.07288 1.74309 2.83027 0.81678 -0.93382 0.86462 2.96979 -1.02241 0.88219 -0.80572 -0.59917 1.09290 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00008 0.00009 -0.00012 0.00001 -0.00022 0.00003 -0.00021 0.00000 -0.00000 -0.00001 -0.00004 -0.00016 0.00000 0.00000 0.00016 0.00001 0.00002 0.00007 0.00000 -0.00005 -0.00001 0.00034 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00030 0.00049 0.00003 -0.00048 0.00019 0.00023 0.00008 0.00012 -0.00002 -0.00024 -0.00021 0.00073 -0.00087 0.00061 -0.00004 -0.00000 -0.00054 0.00025 0.00107 -0.00075 -0.00010 0.00001 0.00024 0.00068 -0.00018 -0.00002 -0.00028 0.00074 0.00002 -0.00040 -0.00019 0.00002 0.00007 0.00049 -0.00008 0.00031 -0.00087 0.00002 -0.00019 -0.00000 -0.00023 -0.00019 0.00001 -0.00004 -0.00008 -0.00008 0.00005 -0.00010 -0.00012 0.00004 -0.00006 0.00006 0.00025 -0.00013 0.00016 0.00019 -0.00004 -0.00007 0.00003 -0.00016 -0.00016 0.00012 0.00144 0.00131 0.00099 0.00087 -0.00046 -0.00060 -0.00020 0.00012 -0.00002 0.00038 -0.00046 -0.00025 -0.00028 -0.00007 -0.00033 -0.00003 0.00054 -0.00032 -0.00003 0.00054 -0.00021 0.00009 0.00066 -0.00001 -0.00005 0.00041 0.00037 0.00028 0.00024 -0.00113 -0.00103 -0.00076 -0.00030 -0.00020 0.00007 0.00028 0.00038 0.00065 -0.00008 -0.00014 0.00084 0.00078 -0.00017 -0.00022 -0.00005 -0.00009 -0.00036 -0.00040 0.00104 0.00100 -0.00125 -0.00190 -0.00109 -0.00174 -0.00033 -0.00098 -0.00028 -0.00063 -0.00035 -0.00036 -0.00071 -0.00043 0.00053 0.00050 0.00076 0.00072 0.00220 0.00201 0.00175 0.00219 0.00243 0.00229 -0.00204 -0.00256 -0.00207 -0.00188 -0.00002 0.00000 -0.00008 0.00009 -0.00012 0.00001 -0.00022 0.00003 -0.00021 0.00000 -0.00000 -0.00001 -0.00004 -0.00016 0.00000 0.00000 0.00016 0.00001 0.00002 0.00007 0.00000 -0.00005 -0.00001 0.00034 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00030 0.00049 0.00003 -0.00048 0.00019 0.00022 0.00008 0.00012 -0.00002 -0.00024 -0.00021 0.00073 -0.00087 0.00061 -0.00004 -0.00000 -0.00054 0.00025 0.00107 -0.00075 -0.00010 0.00001 0.00024 0.00068 -0.00018 -0.00002 -0.00028 0.00074 0.00002 -0.00040 -0.00019 0.00002 0.00007 0.00049 -0.00008 0.00031 -0.00087 0.00002 -0.00019 -0.00000 -0.00023 -0.00019 0.00001 -0.00004 -0.00008 -0.00008 0.00005 -0.00010 -0.00012 0.00004 -0.00006 0.00006 0.00025 -0.00013 0.00016 0.00019 -0.00004 -0.00007 0.00003 -0.00016 -0.00016 0.00012 0.00144 0.00131 0.00099 0.00087 -0.00046 -0.00060 -0.00020 0.00012 -0.00002 0.00038 -0.00046 -0.00025 -0.00028 -0.00007 -0.00033 -0.00003 0.00054 -0.00033 -0.00003 0.00054 -0.00021 0.00009 0.00066 -0.00001 -0.00005 0.00041 0.00037 0.00028 0.00024 -0.00113 -0.00103 -0.00076 -0.00030 -0.00021 0.00007 0.00028 0.00038 0.00065 -0.00008 -0.00014 0.00084 0.00078 -0.00017 -0.00022 -0.00005 -0.00009 -0.00036 -0.00040 0.00104 0.00100 -0.00125 -0.00190 -0.00109 -0.00174 -0.00033 -0.00098 -0.00028 -0.00063 -0.00035 -0.00036 -0.00071 -0.00043 0.00053 0.00050 0.00076 0.00072 0.00220 0.00201 0.00175 0.00219 0.00243 0.00229 -0.00204 -0.00256 -0.00207 -0.00188 1.84760 1.85408 3.41043 3.49462 3.41964 1.85553 3.48113 1.87466 3.25721 1.82382 1.82337 1.87112 3.39733 3.52337 1.85865 1.82330 3.51473 3.46808 3.37543 3.29745 1.82415 3.34730 1.84965 3.48976 1.85838 1.82375 1.85785 1.84671 1.84720 1.85866 1.84972 1.83670 1.68712 1.84565 1.85848 2.14891 2.20302 1.72996 1.67281 1.73981 1.85698 1.77199 1.87745 2.20816 2.11974 1.58445 1.71309 1.85300 1.92332 2.03695 1.90213 2.00936 1.73008 1.80683 1.86744 1.89945 1.74501 1.83561 1.81732 2.13085 1.74639 2.11086 1.72537 1.85432 1.66645 1.66152 1.81221 2.88277 2.90500 1.72069 1.77170 1.83355 3.07567 3.09748 2.96158 3.07804 2.98052 3.00619 3.12270 3.02520 2.94695 3.05439 3.12923 3.33469 3.10969 3.10415 3.00826 2.95346 2.97837 2.93221 3.13976 3.37686 3.03027 3.27055 2.86487 0.95391 1.10418 -0.80678 -0.51832 1.99690 -2.27596 1.33610 -2.43187 -0.42154 0.31737 -1.48046 2.19019 0.39236 -1.81615 2.64672 0.43435 0.19764 -1.62268 2.44814 1.88048 0.06015 -2.15221 2.04749 -2.37992 -0.20327 1.65251 -1.94526 -0.08949 -2.59113 -0.64918 1.72354 -0.24317 1.69879 -2.21168 1.35936 -2.98187 -0.60916 -1.70923 0.05048 2.40730 -2.11616 0.06400 1.82371 0.26746 -1.58526 -1.82445 2.60602 2.21565 0.36293 -0.87512 -2.82849 0.96446 -0.98892 -2.97005 1.35977 -1.73077 2.02373 0.04245 0.03778 -2.49090 1.81100 -1.96110 -0.14517 -0.07212 1.74381 2.83247 0.81879 -0.93207 0.86681 2.97222 -1.02012 0.88015 -0.80827 -0.60124 1.09103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.004106 0.000580 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.811529e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.5849976871 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) -0.0259226766 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977716 0.000000 0.981138 1.556514 0.000000 4.614149 3.990074 4.569235 0.000000 4.018567 3.704840 3.534006 2.114868 0.000000 3.232440 3.821786 2.309017 5.607139 3.826443 0.000000 3.924946 3.406217 4.551395 3.348428 4.621445 6.405897 0.000000 4.554991 4.081290 5.284512 4.240497 5.586120 7.212162 0.964888 0.000000 4.442462 4.500279 4.270687 3.309458 2.984841 4.522408 4.054859 4.828951 0.000000 4.209404 4.245772 3.850334 3.042412 2.162693 3.868618 4.424286 5.292626 0.983553 0.000000 3.369231 3.076492 3.986834 3.584460 4.441971 5.743221 0.990157 1.566372 3.485770 3.914625 0.000000 5.199371 5.360634 4.968504 4.156052 3.693544 4.869141 4.898336 5.605976 0.964847 1.560165 4.287868 0.000000 4.078971 4.001098 3.442842 2.983545 0.992009 3.180295 5.160380 6.112546 2.750808 1.786188 4.806139 3.282785 0.000000 4.991933 4.908761 4.292908 3.484130 1.564992 3.662946 6.014049 6.969415 3.345663 2.381464 5.706034 3.695032 0.965297 0.000000 4.370461 3.702336 4.212461 0.981900 1.723748 5.206175 3.874039 4.787382 3.810635 3.321034 4.073108 4.662962 2.708888 3.171607 0.000000 3.699609 2.915088 3.686906 1.540018 2.216970 5.066347 3.374612 4.262722 4.098509 3.683694 3.606397 5.023396 3.127237 3.761364 0.978799 0.000000 2.789858 3.181925 1.809662 4.943865 3.203578 0.965124 5.911797 6.751604 4.438166 3.716213 5.362408 4.946837 2.750465 3.306941 4.441198 4.247507 0.000000 3.099238 3.310271 2.204432 4.188718 2.310179 1.547704 5.566468 6.464089 3.715905 2.894858 5.064832 4.234670 1.771340 2.350302 3.728817 3.712704 0.983401 0.000000 2.814325 1.849228 3.242460 3.076895 3.673677 5.274585 2.753385 3.439338 4.869810 4.656292 2.999828 5.828198 4.366460 5.177581 2.811257 1.846522 4.487387 4.315966 0.000000 3.461235 2.498991 3.937950 3.773521 4.481391 6.015229 3.307558 3.813720 5.822507 5.606353 3.705471 6.783304 5.218746 5.980938 3.446194 2.484932 5.191291 5.101140 0.965088 0.000000 3.085009 2.240830 3.655390 3.005341 3.975907 5.706345 1.797808 2.461774 4.579438 4.564473 2.185411 5.530559 4.648039 5.496797 3.059298 2.221677 5.016002 4.778742 0.983128 1.558441 0.000000 5.258484 4.785183 5.394050 1.842250 3.431675 6.453164 2.820319 3.529744 2.819556 3.120545 3.027046 3.528992 3.988429 4.523394 2.813367 3.126489 5.985708 5.240011 4.042322 4.769688 3.515156 0.000000 4.793932 4.283384 5.096735 2.166224 3.789581 6.461136 1.864571 2.556056 3.134959 3.507389 2.198360 3.928271 4.371661 5.047407 3.033981 3.034027 5.972894 5.349001 3.492091 4.181484 2.799234 0.977237 0.000000 4.941899 4.635753 4.986536 2.161927 3.112475 5.810870 3.095337 3.854298 1.859830 2.271192 2.980034 2.554109 3.447619 4.007481 3.021288 3.365418 5.456687 4.693076 4.276467 5.118126 3.808277 0.977501 1.538636 0.000000 2.781985 3.011134 3.213704 4.258106 4.301154 4.557741 2.721438 3.236711 2.809150 3.238928 1.744894 3.440089 4.296116 5.212489 4.613651 4.258871 4.434520 4.237428 3.833591 4.674121 3.357755 3.837835 3.339313 3.326841 0.000000 1.804766 2.149804 2.275807 4.235612 4.005743 3.866854 2.992202 3.591348 3.201025 3.347009 2.127099 3.904826 4.001713 4.953984 4.381095 3.907799 3.668881 3.614285 3.321982 4.150568 3.067688 4.238968 3.747366 3.779528 0.983559 0.000000 3.195836 3.378066 3.366573 3.789052 3.695909 4.321903 3.029317 3.687537 1.835224 2.329358 2.164496 2.479811 3.607670 4.467878 4.204103 4.052065 4.224356 3.839141 4.069598 4.988533 3.655401 3.318991 3.056888 2.629837 0.978817 1.557431 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:1.2273,2.2044,-.4878;.6519,2.1331,.2995;1.9915,1.6176,-.3026;-1.0287,-1.2564,1.5673;1.0449,-1.4403,1.1949;3.8108,.288,-.8063;-2.5274,1.0746,-.3121;-3.2825,1.5812,-.6351;-.0726,-1.9132,-1.5322;.6546,-1.9482,-.8708;-1.8787,1.0303,-1.0589;.1315,-2.5822,-2.1969;1.7327,-1.7121,.5336;2.1547,-2.502,.8939;-.3022,-.9326,2.143;-.3602,.0409,2.059;3.3427,.458,.0204;2.8268,-.3603,.1971;-.6506,1.7972,1.5685;-.9124,2.4582,2.221;-1.4298,1.6643,.9838;-2.2454,-1.675,.2488;-2.5063,-.7511,.066;-1.5727,-1.8673,-.4339;-.5211,.7948,-2.1295;.1605,1.2783,-1.6109;-.3229,-.1533,-1.9882; 0.7962650 0.6554546 0.5748629 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= 2.76D-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 -688.329853649650 -688.329853650 1 6.859647925249e+02 -2.848577118436e+03 8.637134348680e+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= 3.91D+01 1.21D+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= 1.21D+00 1.29D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.10D-02 1.46D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.42D-05 5.81D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.78D-08 1.78D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.01D-11 6.42D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.61D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.789 -1.024 99.490 -0.782 2.161 96.892 93.958 -1.993 92.622 -0.951 2.419 90.003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3725.100S Sat Oct 1 08:04:40 2022 -19.13075 -19.13072 -19.13001 -19.12856 -19.12225 -19.11476 -19.11379 -19.11199 -19.11060 -1.02984 -1.02402 -1.01750 -1.01228 -1.01040 -1.00417 -1.00007 -0.99223 -0.98785 -0.54905 -0.54654 -0.53412 -0.53208 -0.53041 -0.52556 -0.52201 -0.52045 -0.51894 -0.43712 -0.42954 -0.42088 -0.40766 -0.40200 -0.39554 -0.38856 -0.38203 -0.36845 -0.33254 -0.33109 -0.32707 -0.32512 -0.32129 -0.31920 -0.31629 -0.31334 -0.31147 0.00456 0.03792 0.04708 0.05819 0.07259 0.08423 0.09143 0.10456 0.10662 0.11564 0.12440 0.13114 0.13675 0.14584 0.15308 0.15563 0.15791 0.16753 0.17237 0.18049 0.19039 0.20039 0.20412 0.20743 0.21721 0.22137 0.22765 0.23352 0.23598 0.23791 0.24697 0.25578 0.26028 0.26558 0.27072 0.27171 0.27302 0.27749 0.28062 0.28639 0.29094 0.29659 0.30099 0.31416 0.33036 0.35360 0.39506 0.42339 0.44445 0.45640 0.46814 0.47074 0.49270 0.49610 0.51401 0.52292 0.53449 0.55213 0.55725 0.56178 0.57031 0.58437 0.58843 0.60096 0.61392 0.61509 0.63276 0.64691 0.65345 0.66510 0.67586 0.68277 0.93700 0.93845 0.95734 0.96686 0.97088 0.97489 0.99577 1.00775 1.01369 1.02607 1.02977 1.04573 1.04820 1.05034 1.06062 1.06595 1.07572 1.07676 1.08525 1.09925 1.10977 1.11140 1.12036 1.12509 1.13328 1.14458 1.17206 1.21747 1.23578 1.25746 1.26490 1.27425 1.28545 1.29510 1.29735 1.31913 1.32174 1.33472 1.34985 1.36679 1.38896 1.39604 1.40193 1.41856 1.43849 1.44552 1.45259 1.46316 1.48491 1.48673 1.50583 1.52520 1.54887 1.56579 1.57684 1.59008 1.60491 1.61719 1.62537 1.64536 1.67233 1.69322 1.69589 1.71154 1.72012 1.73837 1.78114 1.79358 1.80244 1.81777 1.84622 1.86130 2.02188 2.03498 2.03895 2.04769 2.05670 2.20839 2.24563 2.25349 2.29338 2.30234 2.31794 2.33693 2.35499 2.36996 2.37429 2.38876 2.45208 2.47130 2.54443 2.55141 2.55911 2.58316 2.60795 2.67810 2.68768 2.69477 2.70757 2.72257 2.74483 2.75731 2.77605 2.79479 2.80209 2.82898 2.83726 2.85326 3.06273 3.07792 3.07830 3.08783 3.08916 3.10386 3.11248 3.11831 3.12439 3.13264 3.13642 3.14860 3.15843 3.16002 3.16995 3.17442 3.20721 3.21788 3.29066 3.29819 3.31653 3.32571 3.33496 3.33805 3.35513 3.36733 3.38745 3.67436 3.69134 3.70427 3.71698 3.72210 3.72685 3.73460 3.76072 3.78319 3.90101 3.90915 3.91857 3.92246 3.92666 3.94276 3.94355 3.95556 3.96544 5.00780 5.01630 5.02560 5.03228 5.04118 5.04490 5.05510 5.06371 5.08525 5.35020 5.38066 5.39639 5.42697 5.44738 5.46435 5.47504 5.50927 5.51554 5.64528 5.65157 5.66290 5.67315 5.67517 5.71205 5.72212 5.76302 5.76752 49.88057 49.90906 49.91511 49.91972 49.92336 49.92855 49.93686 49.94894 49.97435 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 -0.782066 0.366966 0.411158 0.362576 0.418250 0.314702 -0.760465 0.349692 -0.756363 0.395490 0.403506 0.354824 -0.744232 0.336608 -0.760551 0.384450 -0.739440 0.413375 -0.729286 0.350246 0.390783 -0.727582 0.368916 0.372426 -0.779886 0.389642 0.396262 -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 -0.003941 -0.007267 -0.006050 0.010626 -0.013525 -0.011363 0.011742 0.013760 0.006018 -0.00000 1.57777390e-01 -9.44908977e-01 -3.67188583e-01 1.01788736e+02 -1.02415513e+00 9.94902010e+01 -7.81704237e-01 2.16087081e+00 9.68919950e+01 -10.7055 0.0008 0.0009 0.0012 0.1925 10.8177 29.8152 52.5741 57.1583 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 29.6500 52.5026 57.0934 62.0958 67.9370 69.6191 79.6549 100.9367 170.2253 173.1566 181.1978 185.2942 190.2859 197.1922 202.5128 205.8509 214.4324 230.3711 232.8414 241.8141 245.3987 253.9435 260.5115 267.0597 275.7831 322.6089 402.5558 408.9102 429.6032 472.5271 502.0834 511.4508 550.7360 559.8671 571.7587 603.9320 620.2575 664.2552 665.8138 677.4881 690.2909 702.0845 720.6440 759.1311 782.4062 787.5523 911.2611 915.0548 1598.6870 1603.4368 1604.7874 1614.5636 1622.6556 1636.3501 1647.6615 1652.8095 1667.4169 3233.5489 3272.2491 3394.8801 3411.1315 3432.9969 3440.8044 3452.9814 3481.7983 3523.5105 3530.8656 3554.8668 3561.0322 3579.8291 3826.9736 3828.4522 3831.5439 3833.2788 3835.1932 5.2940 5.8592 6.2596 6.8805 6.6915 6.9290 6.8258 7.8771 3.0618 4.0433 4.1466 3.9046 5.4953 4.1315 4.5746 4.1830 4.2163 3.2893 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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:1.726,.2441,-1.886;1.8369,-.4586,-1.2154;.9367,-.0182,-2.4064;-.8777,-1.3782,1.5606;-1.6825,-1.2723,-.3923;-.884,.2908,-3.7924;1.7859,.5977,2.0225;2.4951,.9983,2.5398;-1.8119,1.5917,.4382;-2.0611,.843,-.1489;1.5429,1.2548,1.3228;-2.5153,2.2472,.3572;-2.1536,-.697,-1.049;-3.0319,-1.0814,-1.1617;-.7853,-2.0543,.8546;.1596,-1.9976,.6055;-.5753,-.4735,-3.2904;-1.1981,-.5529,-2.5336;1.9184,-1.535,.2861;2.6317,-2.1707,.4223;2.0239,-.8497,.9831;-.9167,.1011,2.6579;.0416,.284,2.602;-1.3077,.6969,1.9887;.9012,2.1474,-.0323;1.1591,1.5281,-.7515;-.0615,2.0148,.0845; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.726,.2441,-1.886;1.8369,-.4586,-1.2154;.9367,-.0182,-2.4064;-.8777,-1.3782,1.5606;-1.6825,-1.2723,-.3923;-.884,.2908,-3.7924;1.7859,.5977,2.0225;2.4951,.9983,2.5398;-1.8119,1.5917,.4382;-2.0611,.843,-.1489;1.5429,1.2548,1.3228;-2.5153,2.2472,.3572;-2.1536,-.697,-1.049;-3.0319,-1.0814,-1.1617;-.7853,-2.0543,.8546;.1596,-1.9976,.6055;-.5753,-.4735,-3.2904;-1.1981,-.5529,-2.5336;1.9184,-1.535,.2861;2.6317,-2.1707,.4223;2.0239,-.8497,.9831;-.9167,.1011,2.6579;.0416,.284,2.602;-1.3077,.6969,1.9887;.9012,2.1474,-.0323;1.1591,1.5281,-.7515;-.0615,2.0148,.0845; 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 CONF72 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 45 610.5849976871 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) -0.0259226766 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977716 0.000000 0.981138 1.556514 0.000000 4.614149 3.990074 4.569235 0.000000 4.018567 3.704840 3.534006 2.114868 0.000000 3.232440 3.821786 2.309017 5.607139 3.826443 0.000000 3.924946 3.406217 4.551395 3.348428 4.621445 6.405897 0.000000 4.554991 4.081290 5.284512 4.240497 5.586120 7.212162 0.964888 0.000000 4.442462 4.500279 4.270687 3.309458 2.984841 4.522408 4.054859 4.828951 0.000000 4.209404 4.245772 3.850334 3.042412 2.162693 3.868618 4.424286 5.292626 0.983553 0.000000 3.369231 3.076492 3.986834 3.584460 4.441971 5.743221 0.990157 1.566372 3.485770 3.914625 0.000000 5.199371 5.360634 4.968504 4.156052 3.693544 4.869141 4.898336 5.605976 0.964847 1.560165 4.287868 0.000000 4.078971 4.001098 3.442842 2.983545 0.992009 3.180295 5.160380 6.112546 2.750808 1.786188 4.806139 3.282785 0.000000 4.991933 4.908761 4.292908 3.484130 1.564992 3.662946 6.014049 6.969415 3.345663 2.381464 5.706034 3.695032 0.965297 0.000000 4.370461 3.702336 4.212461 0.981900 1.723748 5.206175 3.874039 4.787382 3.810635 3.321034 4.073108 4.662962 2.708888 3.171607 0.000000 3.699609 2.915088 3.686906 1.540018 2.216970 5.066347 3.374612 4.262722 4.098509 3.683694 3.606397 5.023396 3.127237 3.761364 0.978799 0.000000 2.789858 3.181925 1.809662 4.943865 3.203578 0.965124 5.911797 6.751604 4.438166 3.716213 5.362408 4.946837 2.750465 3.306941 4.441198 4.247507 0.000000 3.099238 3.310271 2.204432 4.188718 2.310179 1.547704 5.566468 6.464089 3.715905 2.894858 5.064832 4.234670 1.771340 2.350302 3.728817 3.712704 0.983401 0.000000 2.814325 1.849228 3.242460 3.076895 3.673677 5.274585 2.753385 3.439338 4.869810 4.656292 2.999828 5.828198 4.366460 5.177581 2.811257 1.846522 4.487387 4.315966 0.000000 3.461235 2.498991 3.937950 3.773521 4.481391 6.015229 3.307558 3.813720 5.822507 5.606353 3.705471 6.783304 5.218746 5.980938 3.446194 2.484932 5.191291 5.101140 0.965088 0.000000 3.085009 2.240830 3.655390 3.005341 3.975907 5.706345 1.797808 2.461774 4.579438 4.564473 2.185411 5.530559 4.648039 5.496797 3.059298 2.221677 5.016002 4.778742 0.983128 1.558441 0.000000 5.258484 4.785183 5.394050 1.842250 3.431675 6.453164 2.820319 3.529744 2.819556 3.120545 3.027046 3.528992 3.988429 4.523394 2.813367 3.126489 5.985708 5.240011 4.042322 4.769688 3.515156 0.000000 4.793932 4.283384 5.096735 2.166224 3.789581 6.461136 1.864571 2.556056 3.134959 3.507389 2.198360 3.928271 4.371661 5.047407 3.033981 3.034027 5.972894 5.349001 3.492091 4.181484 2.799234 0.977237 0.000000 4.941899 4.635753 4.986536 2.161927 3.112475 5.810870 3.095337 3.854298 1.859830 2.271192 2.980034 2.554109 3.447619 4.007481 3.021288 3.365418 5.456687 4.693076 4.276467 5.118126 3.808277 0.977501 1.538636 0.000000 2.781985 3.011134 3.213704 4.258106 4.301154 4.557741 2.721438 3.236711 2.809150 3.238928 1.744894 3.440089 4.296116 5.212489 4.613651 4.258871 4.434520 4.237428 3.833591 4.674121 3.357755 3.837835 3.339313 3.326841 0.000000 1.804766 2.149804 2.275807 4.235612 4.005743 3.866854 2.992202 3.591348 3.201025 3.347009 2.127099 3.904826 4.001713 4.953984 4.381095 3.907799 3.668881 3.614285 3.321982 4.150568 3.067688 4.238968 3.747366 3.779528 0.983559 0.000000 3.195836 3.378066 3.366573 3.789052 3.695909 4.321903 3.029317 3.687537 1.835224 2.329358 2.164496 2.479811 3.607670 4.467878 4.204103 4.052065 4.224356 3.839141 4.069598 4.988533 3.655401 3.318991 3.056888 2.629837 0.978817 1.557431 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:1.2273,2.2044,-.4878;.6519,2.1331,.2995;1.9915,1.6176,-.3026;-1.0287,-1.2564,1.5673;1.0449,-1.4403,1.1949;3.8108,.288,-.8063;-2.5274,1.0746,-.3121;-3.2825,1.5812,-.6351;-.0726,-1.9132,-1.5322;.6546,-1.9482,-.8708;-1.8787,1.0303,-1.0589;.1315,-2.5822,-2.1969;1.7327,-1.7121,.5336;2.1547,-2.502,.8939;-.3022,-.9326,2.143;-.3602,.0409,2.059;3.3427,.458,.0204;2.8268,-.3603,.1971;-.6506,1.7972,1.5685;-.9124,2.4582,2.221;-1.4298,1.6643,.9838;-2.2454,-1.675,.2488;-2.5063,-.7511,.066;-1.5727,-1.8673,-.4339;-.5211,.7948,-2.1295;.1605,1.2783,-1.6109;-.3229,-.1533,-1.9882; 0.7962650 0.6554546 0.5748629 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= 2.76D-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 -688.329853649662 -688.329853650 1 6.859647926273e+02 -2.848577118468e+03 8.637134347974e+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. PT67S Sat Oct 1 08:04:49 2022 -19.13075 -19.13072 -19.13001 -19.12855 -19.12225 -19.11476 -19.11379 -19.11199 -19.11060 -1.02984 -1.02402 -1.01750 -1.01228 -1.01040 -1.00417 -1.00007 -0.99223 -0.98785 -0.54905 -0.54654 -0.53412 -0.53208 -0.53041 -0.52556 -0.52201 -0.52045 -0.51894 -0.43712 -0.42954 -0.42088 -0.40766 -0.40200 -0.39554 -0.38856 -0.38203 -0.36845 -0.33254 -0.33109 -0.32707 -0.32512 -0.32129 -0.31920 -0.31629 -0.31334 -0.31147 0.00456 0.03792 0.04708 0.05819 0.07259 0.08423 0.09143 0.10456 0.10662 0.11564 0.12440 0.13114 0.13675 0.14584 0.15308 0.15563 0.15791 0.16753 0.17237 0.18049 0.19039 0.20039 0.20412 0.20743 0.21721 0.22137 0.22765 0.23352 0.23598 0.23791 0.24697 0.25578 0.26028 0.26558 0.27072 0.27171 0.27302 0.27749 0.28062 0.28639 0.29094 0.29659 0.30099 0.31416 0.33036 0.35360 0.39506 0.42339 0.44445 0.45640 0.46814 0.47074 0.49270 0.49610 0.51401 0.52292 0.53449 0.55213 0.55725 0.56178 0.57031 0.58437 0.58843 0.60096 0.61392 0.61509 0.63276 0.64691 0.65345 0.66510 0.67586 0.68277 0.93700 0.93845 0.95734 0.96686 0.97088 0.97489 0.99577 1.00775 1.01369 1.02607 1.02977 1.04573 1.04820 1.05034 1.06062 1.06595 1.07572 1.07676 1.08525 1.09925 1.10977 1.11140 1.12036 1.12509 1.13328 1.14458 1.17206 1.21747 1.23578 1.25746 1.26490 1.27425 1.28545 1.29510 1.29735 1.31913 1.32174 1.33472 1.34985 1.36679 1.38896 1.39604 1.40193 1.41856 1.43849 1.44552 1.45259 1.46316 1.48491 1.48673 1.50583 1.52520 1.54887 1.56579 1.57684 1.59008 1.60491 1.61719 1.62537 1.64536 1.67233 1.69322 1.69589 1.71154 1.72012 1.73837 1.78114 1.79358 1.80244 1.81777 1.84622 1.86130 2.02188 2.03498 2.03895 2.04769 2.05670 2.20839 2.24563 2.25349 2.29338 2.30234 2.31794 2.33693 2.35499 2.36996 2.37429 2.38876 2.45208 2.47130 2.54443 2.55141 2.55911 2.58316 2.60795 2.67810 2.68768 2.69477 2.70757 2.72257 2.74483 2.75731 2.77605 2.79479 2.80209 2.82898 2.83726 2.85326 3.06273 3.07792 3.07830 3.08783 3.08916 3.10386 3.11248 3.11831 3.12439 3.13264 3.13642 3.14860 3.15843 3.16002 3.16995 3.17442 3.20721 3.21788 3.29066 3.29819 3.31653 3.32571 3.33496 3.33805 3.35513 3.36733 3.38745 3.67436 3.69134 3.70427 3.71698 3.72210 3.72685 3.73460 3.76072 3.78319 3.90101 3.90915 3.91857 3.92246 3.92666 3.94276 3.94355 3.95556 3.96544 5.00780 5.01630 5.02560 5.03228 5.04118 5.04490 5.05510 5.06371 5.08525 5.35020 5.38066 5.39639 5.42697 5.44738 5.46435 5.47504 5.50927 5.51554 5.64528 5.65157 5.66290 5.67315 5.67517 5.71205 5.72212 5.76302 5.76752 49.88057 49.90906 49.91511 49.91972 49.92336 49.92855 49.93686 49.94894 49.97435 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 -0.782066 0.366966 0.411158 0.362576 0.418250 0.314702 -0.760465 0.349692 -0.756363 0.395490 0.403506 0.354824 -0.744232 0.336608 -0.760551 0.384450 -0.739440 0.413375 -0.729286 0.350246 0.390783 -0.727582 0.368916 0.372426 -0.779886 0.389642 0.396262 -0.00000 0.4010 -2.4017 -0.9333 2.6077 -57.1601 -55.3260 -66.9441 -28.0388 -3.9498 16.6105 2.6500 4.4840 -7.1340 -28.0388 -3.9498 16.6105 -6.6348 -36.9121 1.4364 2.5837 13.8526 -31.4348 7.5475 -2.7458 7.9079 -11.3930 -1119.0119 -834.6651 -744.4483 -217.7337 -62.3845 -188.6215 111.3488 -25.3597 141.6440 -337.4799 -282.0928 -190.8325 -18.8970 15.9829 -37.1248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3298536 RMSD=1.023e-09 Dipole=-0.9506018,0.3763038,0.0855906 Quadrupole=15.383099,-5.2622985,-10.1208005,-10.1820874,18.1669606,0.4053624 PG=C01 [X(H18O9)] 0 1.7260252903 0.2441342279 -1.8860494769 0 1.8369119982 -0.458621213 -1.2154023358 0 0.9366883233 -0.018249529 -2.4063703695 0 -0.8777150722 -1.3781536311 1.5605565383 0 -1.6825081037 -1.2723032881 -0.3923309578 0 -0.8839884518 0.2908040892 -3.7924377915 0 1.7858509912 0.5977027815 2.0224811582 0 2.4950660741 0.9982537154 2.5397640481 0 -1.8119268522 1.5917264585 0.4382485538 0 -2.0611412379 0.8430227525 -0.148872451 0 1.5428714814 1.2548256283 1.3227939275 0 -2.5152978108 2.2471939435 0.3572491827 0 -2.1536087005 -0.6970160426 -1.0489818104 0 -3.0318915506 -1.0813543584 -1.1616839501 0 -0.7853282762 -2.0543251029 0.8545926957 0 0.1595531647 -1.9975710296 0.6055428246 0 -0.5752958879 -0.4734914461 -3.2904156313 0 -1.1981300857 -0.5529431633 -2.5335517928 0 1.9184179635 -1.5350002604 0.286067092 0 2.6316665658 -2.1706937582 0.4223188099 0 2.0239043797 -0.8497477376 0.9830914619 0 -0.9167261095 0.1011362963 2.657855401 0 0.0416339291 0.2839595141 2.6020481019 0 -1.3077125918 0.6968658265 1.9887191985 0 0.9012134379 2.1474421419 -0.032257619 0 1.1591104003 1.5280883781 -0.7514786883 0 -0.0615202934 2.0147641043 0.084462621 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.726,.2441,-1.886;1.8369,-.4586,-1.2154;.9367,-.0182,-2.4064;-.8777,-1.3782,1.5606;-1.6825,-1.2723,-.3923;-.884,.2908,-3.7924;1.7859,.5977,2.0225;2.4951,.9983,2.5398;-1.8119,1.5917,.4382;-2.0611,.843,-.1489;1.5429,1.2548,1.3228;-2.5153,2.2472,.3572;-2.1536,-.697,-1.049;-3.0319,-1.0814,-1.1617;-.7853,-2.0543,.8546;.1596,-1.9976,.6055;-.5753,-.4735,-3.2904;-1.1981,-.5529,-2.5336;1.9184,-1.535,.2861;2.6317,-2.1707,.4223;2.0239,-.8497,.9831;-.9167,.1011,2.6579;.0416,.284,2.602;-1.3077,.6969,1.9887;.9012,2.1474,-.0323;1.1591,1.5281,-.7515;-.0615,2.0148,.0845; 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 CONF72 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 45 610.5849976871 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) -0.0259226766 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977716 0.000000 0.981138 1.556514 0.000000 4.614149 3.990074 4.569235 0.000000 4.018567 3.704840 3.534006 2.114868 0.000000 3.232440 3.821786 2.309017 5.607139 3.826443 0.000000 3.924946 3.406217 4.551395 3.348428 4.621445 6.405897 0.000000 4.554991 4.081290 5.284512 4.240497 5.586120 7.212162 0.964888 0.000000 4.442462 4.500279 4.270687 3.309458 2.984841 4.522408 4.054859 4.828951 0.000000 4.209404 4.245772 3.850334 3.042412 2.162693 3.868618 4.424286 5.292626 0.983553 0.000000 3.369231 3.076492 3.986834 3.584460 4.441971 5.743221 0.990157 1.566372 3.485770 3.914625 0.000000 5.199371 5.360634 4.968504 4.156052 3.693544 4.869141 4.898336 5.605976 0.964847 1.560165 4.287868 0.000000 4.078971 4.001098 3.442842 2.983545 0.992009 3.180295 5.160380 6.112546 2.750808 1.786188 4.806139 3.282785 0.000000 4.991933 4.908761 4.292908 3.484130 1.564992 3.662946 6.014049 6.969415 3.345663 2.381464 5.706034 3.695032 0.965297 0.000000 4.370461 3.702336 4.212461 0.981900 1.723748 5.206175 3.874039 4.787382 3.810635 3.321034 4.073108 4.662962 2.708888 3.171607 0.000000 3.699609 2.915088 3.686906 1.540018 2.216970 5.066347 3.374612 4.262722 4.098509 3.683694 3.606397 5.023396 3.127237 3.761364 0.978799 0.000000 2.789858 3.181925 1.809662 4.943865 3.203578 0.965124 5.911797 6.751604 4.438166 3.716213 5.362408 4.946837 2.750465 3.306941 4.441198 4.247507 0.000000 3.099238 3.310271 2.204432 4.188718 2.310179 1.547704 5.566468 6.464089 3.715905 2.894858 5.064832 4.234670 1.771340 2.350302 3.728817 3.712704 0.983401 0.000000 2.814325 1.849228 3.242460 3.076895 3.673677 5.274585 2.753385 3.439338 4.869810 4.656292 2.999828 5.828198 4.366460 5.177581 2.811257 1.846522 4.487387 4.315966 0.000000 3.461235 2.498991 3.937950 3.773521 4.481391 6.015229 3.307558 3.813720 5.822507 5.606353 3.705471 6.783304 5.218746 5.980938 3.446194 2.484932 5.191291 5.101140 0.965088 0.000000 3.085009 2.240830 3.655390 3.005341 3.975907 5.706345 1.797808 2.461774 4.579438 4.564473 2.185411 5.530559 4.648039 5.496797 3.059298 2.221677 5.016002 4.778742 0.983128 1.558441 0.000000 5.258484 4.785183 5.394050 1.842250 3.431675 6.453164 2.820319 3.529744 2.819556 3.120545 3.027046 3.528992 3.988429 4.523394 2.813367 3.126489 5.985708 5.240011 4.042322 4.769688 3.515156 0.000000 4.793932 4.283384 5.096735 2.166224 3.789581 6.461136 1.864571 2.556056 3.134959 3.507389 2.198360 3.928271 4.371661 5.047407 3.033981 3.034027 5.972894 5.349001 3.492091 4.181484 2.799234 0.977237 0.000000 4.941899 4.635753 4.986536 2.161927 3.112475 5.810870 3.095337 3.854298 1.859830 2.271192 2.980034 2.554109 3.447619 4.007481 3.021288 3.365418 5.456687 4.693076 4.276467 5.118126 3.808277 0.977501 1.538636 0.000000 2.781985 3.011134 3.213704 4.258106 4.301154 4.557741 2.721438 3.236711 2.809150 3.238928 1.744894 3.440089 4.296116 5.212489 4.613651 4.258871 4.434520 4.237428 3.833591 4.674121 3.357755 3.837835 3.339313 3.326841 0.000000 1.804766 2.149804 2.275807 4.235612 4.005743 3.866854 2.992202 3.591348 3.201025 3.347009 2.127099 3.904826 4.001713 4.953984 4.381095 3.907799 3.668881 3.614285 3.321982 4.150568 3.067688 4.238968 3.747366 3.779528 0.983559 0.000000 3.195836 3.378066 3.366573 3.789052 3.695909 4.321903 3.029317 3.687537 1.835224 2.329358 2.164496 2.479811 3.607670 4.467878 4.204103 4.052065 4.224356 3.839141 4.069598 4.988533 3.655401 3.318991 3.056888 2.629837 0.978817 1.557431 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:1.2273,2.2044,-.4878;.6519,2.1331,.2995;1.9915,1.6176,-.3026;-1.0287,-1.2564,1.5673;1.0449,-1.4403,1.1949;3.8108,.288,-.8063;-2.5274,1.0746,-.3121;-3.2825,1.5812,-.6351;-.0726,-1.9132,-1.5322;.6546,-1.9482,-.8708;-1.8787,1.0303,-1.0589;.1315,-2.5822,-2.1969;1.7327,-1.7121,.5336;2.1547,-2.502,.8939;-.3022,-.9326,2.143;-.3602,.0409,2.059;3.3427,.458,.0204;2.8268,-.3603,.1971;-.6506,1.7972,1.5685;-.9124,2.4582,2.221;-1.4298,1.6643,.9838;-2.2454,-1.675,.2488;-2.5063,-.7511,.066;-1.5727,-1.8673,-.4339;-.5211,.7948,-2.1295;.1605,1.2783,-1.6109;-.3229,-.1533,-1.9882; 0.7962650 0.6554546 0.5748629 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= 2.76D-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 -688.329853649662 -688.329853650 1 6.859647926273e+02 -2.848577118468e+03 8.637134347974e+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 7.7568 159.84 0.0317 0.000 45 46 0.69112 -688.044798152 2 Singlet-A 7.8087 158.78 0.0298 0.000 43 46 -0.12961 44 46 0.67232 3 Singlet-A 7.8620 157.70 0.0343 0.000 43 46 0.67429 44 46 0.13541 4 Singlet-A 7.9416 156.12 0.0099 0.000 42 46 0.68135 5 Singlet-A 7.9783 155.40 0.0531 0.000 39 46 0.11995 41 46 0.64899 41 47 -0.14095 42 46 0.10726 6 Singlet-A 8.0701 153.63 0.0165 0.000 39 46 0.22828 40 46 0.62410 40 47 0.16708 7 Singlet-A 8.1140 152.80 0.1121 0.000 39 46 0.62122 40 46 -0.23268 8 Singlet-A 8.2391 150.48 0.0359 0.000 37 46 0.52082 37 47 -0.10435 38 46 -0.41965 38 47 -0.10457 9 Singlet-A 8.2702 149.92 0.2815 0.000 37 46 0.42671 38 46 0.51946 38 47 0.11898 10 Singlet-A 8.7569 141.58 0.0025 0.000 45 47 0.68342 11 Singlet-A 8.8218 140.54 0.0028 0.000 44 47 0.68595 12 Singlet-A 8.8826 139.58 0.0105 0.000 41 46 -0.11065 41 47 -0.18013 43 47 0.61748 45 48 -0.11029 13 Singlet-A 8.9330 138.79 0.0107 0.000 41 46 0.13220 41 47 0.46877 41 48 -0.14830 43 47 0.27033 45 48 0.29427 14 Singlet-A 8.9765 138.12 0.0267 0.000 40 47 -0.12486 42 47 0.60824 45 48 -0.21608 15 Singlet-A 8.9951 137.83 0.0083 0.000 41 47 -0.27472 42 47 0.25237 45 48 0.54989 16 Singlet-A 9.0075 137.65 0.0206 0.000 38 50 -0.10632 40 46 -0.18244 40 47 0.60621 42 47 0.11836 17 Singlet-A 9.0427 137.11 0.0093 0.000 44 48 0.65975 18 Singlet-A 9.0908 136.38 0.0028 0.000 39 46 -0.10656 39 47 -0.24661 39 48 -0.15439 41 47 -0.12895 43 48 0.54663 45 49 0.12906 19 Singlet-A 9.1243 135.88 0.0175 0.000 38 46 0.16537 38 47 -0.37555 39 47 0.42335 39 48 0.10941 40 48 0.16363 40 50 0.13437 43 48 0.16760 20 Singlet-A 9.1587 135.37 0.0354 0.000 38 46 -0.10498 38 47 0.37718 39 47 0.33026 40 48 -0.11535 40 50 -0.10190 41 48 0.23382 43 48 0.28536 PT2864.100S Sat Oct 1 08:10:50 2022 -19.13075 -19.13072 -19.13001 -19.12855 -19.12225 -19.11476 -19.11379 -19.11199 -19.11060 -1.02984 -1.02402 -1.01750 -1.01228 -1.01040 -1.00417 -1.00007 -0.99223 -0.98785 -0.54905 -0.54654 -0.53412 -0.53208 -0.53041 -0.52556 -0.52201 -0.52045 -0.51894 -0.43712 -0.42954 -0.42088 -0.40766 -0.40200 -0.39554 -0.38856 -0.38203 -0.36845 -0.33254 -0.33109 -0.32707 -0.32512 -0.32129 -0.31920 -0.31629 -0.31334 -0.31147 0.00456 0.03792 0.04708 0.05819 0.07259 0.08423 0.09143 0.10456 0.10662 0.11564 0.12440 0.13114 0.13675 0.14584 0.15308 0.15563 0.15791 0.16753 0.17237 0.18049 0.19039 0.20039 0.20412 0.20743 0.21721 0.22137 0.22765 0.23352 0.23598 0.23791 0.24697 0.25578 0.26028 0.26558 0.27072 0.27171 0.27302 0.27749 0.28062 0.28639 0.29094 0.29659 0.30099 0.31416 0.33036 0.35360 0.39506 0.42339 0.44445 0.45640 0.46814 0.47074 0.49270 0.49610 0.51401 0.52292 0.53449 0.55213 0.55725 0.56178 0.57031 0.58437 0.58843 0.60096 0.61392 0.61509 0.63276 0.64691 0.65345 0.66510 0.67586 0.68277 0.93700 0.93845 0.95734 0.96686 0.97088 0.97489 0.99577 1.00775 1.01369 1.02607 1.02977 1.04573 1.04820 1.05034 1.06062 1.06595 1.07572 1.07676 1.08525 1.09925 1.10977 1.11140 1.12036 1.12509 1.13328 1.14458 1.17206 1.21747 1.23578 1.25746 1.26490 1.27425 1.28545 1.29510 1.29735 1.31913 1.32174 1.33472 1.34985 1.36679 1.38896 1.39604 1.40193 1.41856 1.43849 1.44552 1.45259 1.46316 1.48491 1.48673 1.50583 1.52520 1.54887 1.56579 1.57684 1.59008 1.60491 1.61719 1.62537 1.64536 1.67233 1.69322 1.69589 1.71154 1.72012 1.73837 1.78114 1.79358 1.80244 1.81777 1.84622 1.86130 2.02188 2.03498 2.03895 2.04769 2.05670 2.20839 2.24563 2.25349 2.29338 2.30234 2.31794 2.33693 2.35499 2.36996 2.37429 2.38876 2.45208 2.47130 2.54443 2.55141 2.55911 2.58316 2.60795 2.67810 2.68768 2.69477 2.70757 2.72257 2.74483 2.75731 2.77605 2.79479 2.80209 2.82898 2.83726 2.85326 3.06273 3.07792 3.07830 3.08783 3.08916 3.10386 3.11248 3.11831 3.12439 3.13264 3.13642 3.14860 3.15843 3.16002 3.16995 3.17442 3.20721 3.21788 3.29066 3.29819 3.31653 3.32571 3.33496 3.33805 3.35513 3.36733 3.38745 3.67436 3.69134 3.70427 3.71698 3.72210 3.72685 3.73460 3.76072 3.78319 3.90101 3.90915 3.91857 3.92246 3.92666 3.94276 3.94355 3.95556 3.96544 5.00780 5.01630 5.02560 5.03228 5.04118 5.04490 5.05510 5.06371 5.08525 5.35020 5.38066 5.39639 5.42697 5.44738 5.46435 5.47504 5.50927 5.51554 5.64528 5.65157 5.66290 5.67315 5.67517 5.71205 5.72212 5.76302 5.76752 49.88057 49.90906 49.91511 49.91972 49.92336 49.92855 49.93686 49.94894 49.97435 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 -0.782066 0.366966 0.411158 0.362576 0.418250 0.314702 -0.760465 0.349692 -0.756363 0.395490 0.403506 0.354824 -0.744232 0.336608 -0.760551 0.384450 -0.739440 0.413375 -0.729286 0.350246 0.390783 -0.727582 0.368916 0.372426 -0.779886 0.389642 0.396262 -0.00000 0.4010 -2.4017 -0.9333 2.6077 -57.1601 -55.3260 -66.9441 -28.0388 -3.9498 16.6105 2.6500 4.4840 -7.1340 -28.0388 -3.9498 16.6105 -6.6348 -36.9121 1.4364 2.5837 13.8526 -31.4348 7.5475 -2.7458 7.9079 -11.3930 -1119.0119 -834.6651 -744.4483 -217.7337 -62.3845 -188.6215 111.3488 -25.3597 141.6440 -337.4799 -282.0928 -190.8325 -18.8970 15.9829 -37.1248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3298536 RMSD=1.023e-09 PG=C01 [X(H18O9)] 0 1.7260252903 0.2441342279 -1.8860494769 0 1.8369119982 -0.458621213 -1.2154023358 0 0.9366883233 -0.018249529 -2.4063703695 0 -0.8777150722 -1.3781536311 1.5605565383 0 -1.6825081037 -1.2723032881 -0.3923309578 0 -0.8839884518 0.2908040892 -3.7924377915 0 1.7858509912 0.5977027815 2.0224811582 0 2.4950660741 0.9982537154 2.5397640481 0 -1.8119268522 1.5917264585 0.4382485538 0 -2.0611412379 0.8430227525 -0.148872451 0 1.5428714814 1.2548256283 1.3227939275 0 -2.5152978108 2.2471939435 0.3572491827 0 -2.1536087005 -0.6970160426 -1.0489818104 0 -3.0318915506 -1.0813543584 -1.1616839501 0 -0.7853282762 -2.0543251029 0.8545926957 0 0.1595531647 -1.9975710296 0.6055428246 0 -0.5752958879 -0.4734914461 -3.2904156313 0 -1.1981300857 -0.5529431633 -2.5335517928 0 1.9184179635 -1.5350002604 0.286067092 0 2.6316665658 -2.1706937582 0.4223188099 0 2.0239043797 -0.8497477376 0.9830914619 0 -0.9167261095 0.1011362963 2.657855401 0 0.0416339291 0.2839595141 2.6020481019 0 -1.3077125918 0.6968658265 1.9887191985 0 0.9012134379 2.1474421419 -0.032257619 0 1.1591104003 1.5280883781 -0.7514786883 0 -0.0615202934 2.0147641043 0.084462621 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.726,.2441,-1.886;1.8369,-.4586,-1.2154;.9367,-.0182,-2.4064;-.8777,-1.3782,1.5606;-1.6825,-1.2723,-.3923;-.884,.2908,-3.7924;1.7859,.5977,2.0225;2.4951,.9983,2.5398;-1.8119,1.5917,.4382;-2.0611,.843,-.1489;1.5429,1.2548,1.3228;-2.5153,2.2472,.3572;-2.1536,-.697,-1.049;-3.0319,-1.0814,-1.1617;-.7853,-2.0543,.8546;.1596,-1.9976,.6055;-.5753,-.4735,-3.2904;-1.1981,-.5529,-2.5336;1.9184,-1.535,.2861;2.6317,-2.1707,.4223;2.0239,-.8497,.9831;-.9167,.1011,2.6579;.0416,.284,2.602;-1.3077,.6969,1.9887;.9012,2.1474,-.0323;1.1591,1.5281,-.7515;-.0615,2.0148,.0845; 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 CONF72 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 45 610.5849976871 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) -0.0259226766 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977716 0.000000 0.981138 1.556514 0.000000 4.614149 3.990074 4.569235 0.000000 4.018567 3.704840 3.534006 2.114868 0.000000 3.232440 3.821786 2.309017 5.607139 3.826443 0.000000 3.924946 3.406217 4.551395 3.348428 4.621445 6.405897 0.000000 4.554991 4.081290 5.284512 4.240497 5.586120 7.212162 0.964888 0.000000 4.442462 4.500279 4.270687 3.309458 2.984841 4.522408 4.054859 4.828951 0.000000 4.209404 4.245772 3.850334 3.042412 2.162693 3.868618 4.424286 5.292626 0.983553 0.000000 3.369231 3.076492 3.986834 3.584460 4.441971 5.743221 0.990157 1.566372 3.485770 3.914625 0.000000 5.199371 5.360634 4.968504 4.156052 3.693544 4.869141 4.898336 5.605976 0.964847 1.560165 4.287868 0.000000 4.078971 4.001098 3.442842 2.983545 0.992009 3.180295 5.160380 6.112546 2.750808 1.786188 4.806139 3.282785 0.000000 4.991933 4.908761 4.292908 3.484130 1.564992 3.662946 6.014049 6.969415 3.345663 2.381464 5.706034 3.695032 0.965297 0.000000 4.370461 3.702336 4.212461 0.981900 1.723748 5.206175 3.874039 4.787382 3.810635 3.321034 4.073108 4.662962 2.708888 3.171607 0.000000 3.699609 2.915088 3.686906 1.540018 2.216970 5.066347 3.374612 4.262722 4.098509 3.683694 3.606397 5.023396 3.127237 3.761364 0.978799 0.000000 2.789858 3.181925 1.809662 4.943865 3.203578 0.965124 5.911797 6.751604 4.438166 3.716213 5.362408 4.946837 2.750465 3.306941 4.441198 4.247507 0.000000 3.099238 3.310271 2.204432 4.188718 2.310179 1.547704 5.566468 6.464089 3.715905 2.894858 5.064832 4.234670 1.771340 2.350302 3.728817 3.712704 0.983401 0.000000 2.814325 1.849228 3.242460 3.076895 3.673677 5.274585 2.753385 3.439338 4.869810 4.656292 2.999828 5.828198 4.366460 5.177581 2.811257 1.846522 4.487387 4.315966 0.000000 3.461235 2.498991 3.937950 3.773521 4.481391 6.015229 3.307558 3.813720 5.822507 5.606353 3.705471 6.783304 5.218746 5.980938 3.446194 2.484932 5.191291 5.101140 0.965088 0.000000 3.085009 2.240830 3.655390 3.005341 3.975907 5.706345 1.797808 2.461774 4.579438 4.564473 2.185411 5.530559 4.648039 5.496797 3.059298 2.221677 5.016002 4.778742 0.983128 1.558441 0.000000 5.258484 4.785183 5.394050 1.842250 3.431675 6.453164 2.820319 3.529744 2.819556 3.120545 3.027046 3.528992 3.988429 4.523394 2.813367 3.126489 5.985708 5.240011 4.042322 4.769688 3.515156 0.000000 4.793932 4.283384 5.096735 2.166224 3.789581 6.461136 1.864571 2.556056 3.134959 3.507389 2.198360 3.928271 4.371661 5.047407 3.033981 3.034027 5.972894 5.349001 3.492091 4.181484 2.799234 0.977237 0.000000 4.941899 4.635753 4.986536 2.161927 3.112475 5.810870 3.095337 3.854298 1.859830 2.271192 2.980034 2.554109 3.447619 4.007481 3.021288 3.365418 5.456687 4.693076 4.276467 5.118126 3.808277 0.977501 1.538636 0.000000 2.781985 3.011134 3.213704 4.258106 4.301154 4.557741 2.721438 3.236711 2.809150 3.238928 1.744894 3.440089 4.296116 5.212489 4.613651 4.258871 4.434520 4.237428 3.833591 4.674121 3.357755 3.837835 3.339313 3.326841 0.000000 1.804766 2.149804 2.275807 4.235612 4.005743 3.866854 2.992202 3.591348 3.201025 3.347009 2.127099 3.904826 4.001713 4.953984 4.381095 3.907799 3.668881 3.614285 3.321982 4.150568 3.067688 4.238968 3.747366 3.779528 0.983559 0.000000 3.195836 3.378066 3.366573 3.789052 3.695909 4.321903 3.029317 3.687537 1.835224 2.329358 2.164496 2.479811 3.607670 4.467878 4.204103 4.052065 4.224356 3.839141 4.069598 4.988533 3.655401 3.318991 3.056888 2.629837 0.978817 1.557431 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:1.2273,2.2044,-.4878;.6519,2.1331,.2995;1.9915,1.6176,-.3026;-1.0287,-1.2564,1.5673;1.0449,-1.4403,1.1949;3.8108,.288,-.8063;-2.5274,1.0746,-.3121;-3.2825,1.5812,-.6351;-.0726,-1.9132,-1.5322;.6546,-1.9482,-.8708;-1.8787,1.0303,-1.0589;.1315,-2.5822,-2.1969;1.7327,-1.7121,.5336;2.1547,-2.502,.8939;-.3022,-.9326,2.143;-.3602,.0409,2.059;3.3427,.458,.0204;2.8268,-.3603,.1971;-.6506,1.7972,1.5685;-.9124,2.4582,2.221;-1.4298,1.6643,.9838;-2.2454,-1.675,.2488;-2.5063,-.7511,.066;-1.5727,-1.8673,-.4339;-.5211,.7948,-2.1295;.1605,1.2783,-1.6109;-.3229,-.1533,-1.9882; 0.7962650 0.6554546 0.5748629 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= 1.48D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336933419396 -688.353954847518 -0.017021428121 -688.354028876697 -0.000074029180 -688.354042312168 -0.000013435470 -688.354049435120 -0.000007122952 -688.354049494406 -0.000000059286 -688.354049501313 -0.000000006907 -688.354049501758 -0.000000000445 -688.354049502 8 6.859043265987e+02 -2.848769922257e+03 8.639425087627e+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. PT919.100S Sat Oct 1 08:12:46 2022 -19.13044 -19.13039 -19.12977 -19.12818 -19.12211 -19.11456 -19.11375 -19.11183 -19.11046 -1.02891 -1.02312 -1.01657 -1.01127 -1.00942 -1.00310 -0.99898 -0.99113 -0.98674 -0.54800 -0.54552 -0.53306 -0.53097 -0.52934 -0.52449 -0.52094 -0.51939 -0.51785 -0.43716 -0.42959 -0.42100 -0.40769 -0.40222 -0.39580 -0.38863 -0.38224 -0.36870 -0.33273 -0.33132 -0.32730 -0.32528 -0.32154 -0.31936 -0.31645 -0.31360 -0.31172 0.00342 0.03601 0.04563 0.05669 0.07044 0.08276 0.08976 0.10374 0.10545 0.11462 0.12327 0.12959 0.13550 0.14355 0.15136 0.15411 0.15635 0.16604 0.17090 0.17905 0.18790 0.19727 0.20099 0.20538 0.21328 0.21816 0.22280 0.22970 0.23141 0.23288 0.24317 0.25162 0.25740 0.26092 0.26582 0.26786 0.27006 0.27442 0.27724 0.28384 0.28781 0.29273 0.29883 0.30700 0.31685 0.34431 0.37527 0.39237 0.41894 0.44512 0.44900 0.45530 0.46530 0.47205 0.48150 0.49410 0.50309 0.50897 0.51798 0.52325 0.52641 0.53678 0.53924 0.54522 0.55727 0.56478 0.57294 0.58175 0.58936 0.59511 0.60755 0.60815 0.62818 0.65152 0.65359 0.66288 0.66696 0.67883 0.68104 0.69371 0.70819 0.71553 0.73408 0.73618 0.76159 0.77689 0.79251 0.80011 0.81207 0.82890 0.83505 0.84720 0.85190 0.85748 0.86494 0.86797 0.87567 0.88543 0.88795 0.89440 0.90369 0.90505 0.91070 0.91909 0.92799 0.93885 0.94037 0.95379 0.95521 0.96269 0.97133 0.97828 0.98270 0.99024 1.00665 1.01206 1.01532 1.02810 1.03508 1.04226 1.04463 1.05232 1.06290 1.06998 1.07317 1.09087 1.09401 1.09856 1.10822 1.11023 1.12563 1.12939 1.13805 1.14592 1.16268 1.16992 1.17428 1.19747 1.20325 1.21270 1.22667 1.23692 1.24596 1.25805 1.26724 1.27395 1.28626 1.30651 1.31354 1.32021 1.32939 1.34792 1.34961 1.36575 1.37554 1.38091 1.39872 1.40576 1.41986 1.43948 1.44603 1.46882 1.49370 1.50081 1.51329 1.52126 1.52698 1.53485 1.54567 1.54916 1.55527 1.57150 1.58247 1.58826 1.60158 1.61934 1.65587 1.66678 1.68990 1.70561 1.72882 1.73432 1.75983 1.78412 1.80175 1.81654 1.84614 1.88162 1.91963 1.95033 1.98505 2.02221 2.05263 2.07843 2.13058 2.17370 2.18053 2.19816 2.20447 2.22262 2.24515 2.25700 2.26431 2.28777 2.31859 2.34621 2.36049 2.67327 2.72108 2.72951 2.74123 2.75203 2.75703 2.76477 2.78783 2.79215 2.81977 2.84839 2.85341 2.87985 2.88825 2.93630 2.96886 2.99313 3.02719 3.09228 3.11080 3.12422 3.13811 3.16143 3.18149 3.20120 3.20745 3.22190 3.22942 3.23406 3.25042 3.27380 3.29347 3.29730 3.32390 3.34365 3.35289 3.36983 3.38024 3.40122 3.40264 3.40930 3.42140 3.43017 3.43396 3.44674 3.45615 3.47229 3.47792 3.47919 3.49464 3.50265 3.51237 3.51866 3.52627 3.53913 3.54185 3.55821 3.56493 3.57359 3.58385 3.60653 3.63168 3.64301 3.79294 3.80950 3.82153 3.85069 3.87407 3.91657 3.94175 3.96641 3.98526 4.02414 4.03919 4.05037 4.07642 4.09060 4.09533 4.10916 4.11708 4.14452 4.16762 4.17540 4.19370 4.20553 4.21518 4.22337 4.23995 4.25564 4.27314 4.32298 4.34575 4.35291 4.35988 4.38155 4.39449 4.41650 4.42228 4.44589 4.63190 4.64000 4.64506 4.65190 4.65997 4.73702 4.75019 4.76907 4.79088 4.83972 4.84914 4.86585 4.86683 4.87724 4.89201 4.90072 4.90604 4.90814 5.02782 5.03055 5.03223 5.04793 5.05445 5.12598 5.13972 5.16759 5.18398 5.18677 5.20421 5.21782 5.22135 5.23501 5.24834 5.24981 5.27193 5.27599 5.27911 5.28209 5.30648 5.31233 5.31827 5.32799 5.34289 5.35964 5.36006 5.36557 5.37152 5.38147 5.39428 5.39988 5.40771 5.42464 5.43162 5.43846 5.44425 5.45541 5.46265 5.46600 5.47576 5.53635 5.54730 5.55675 5.57136 5.57466 5.57815 5.58890 5.59284 5.59801 5.61297 5.62004 5.62740 5.63498 5.64674 5.67510 5.69030 5.70176 5.71787 5.73583 5.75064 5.75606 5.77732 5.78774 5.80188 5.83330 5.86911 5.90020 5.90774 5.92489 5.94594 5.95835 6.93491 6.94057 6.95310 6.97440 6.97791 6.99616 6.99781 7.00459 7.02267 7.02789 7.03369 7.04959 7.07205 7.08561 7.09855 7.11777 7.13496 7.18656 14.36645 14.36687 14.37079 14.37598 14.38110 14.38730 14.39072 14.39197 14.39537 14.40055 14.40523 14.40784 14.41212 14.41610 14.43831 14.44307 14.44973 14.45919 14.46280 14.47514 14.47919 14.48855 14.49463 14.49845 14.50147 14.50707 14.52704 14.67095 14.67203 14.67902 14.68230 14.68283 14.69656 14.70912 14.71134 14.71585 15.04568 15.05696 15.06023 15.06606 15.06931 15.07459 15.07943 15.08380 15.09280 50.00794 50.01489 50.02786 50.03978 50.04661 50.06730 50.07705 50.08755 50.10374 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 -0.863895 0.417141 0.452563 0.412803 0.503186 0.293840 -0.758509 0.308654 -0.738918 0.444282 0.467334 0.313549 -0.795455 0.296756 -0.847360 0.415223 -0.803943 0.497009 -0.726764 0.308042 0.427245 -0.794885 0.386890 0.394282 -0.878271 0.442630 0.426572 -0.00000 0.3752 -2.3210 -0.8503 2.5002 -56.5676 -54.6656 -65.9619 -27.0951 -3.7591 16.0110 2.4975 4.3994 -6.8969 -27.0951 -3.7591 16.0110 -6.8705 -36.0037 1.3744 2.5388 13.8854 -30.1745 7.2989 -2.5724 7.6032 -10.9706 -1109.2732 -828.2243 -733.1811 -209.6239 -61.2224 -182.0719 107.3911 -23.1851 137.3920 -333.2499 -281.4198 -188.0570 -19.7045 14.8519 -36.1259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3540495 RMSD=6.929e-09 Dipole=-0.917067,0.3441741,0.0900284 Quadrupole=14.9053238,-5.0790852,-9.8262386,-9.8016384,17.5221609,0.4173911 PG=C01 [X(H18O9)] 0 1.7260252903 0.2441342279 -1.8860494769 0 1.8369119982 -0.458621213 -1.2154023358 0 0.9366883233 -0.018249529 -2.4063703695 0 -0.8777150722 -1.3781536311 1.5605565383 0 -1.6825081037 -1.2723032881 -0.3923309578 0 -0.8839884518 0.2908040892 -3.7924377915 0 1.7858509912 0.5977027815 2.0224811582 0 2.4950660741 0.9982537154 2.5397640481 0 -1.8119268522 1.5917264585 0.4382485538 0 -2.0611412379 0.8430227525 -0.148872451 0 1.5428714814 1.2548256283 1.3227939275 0 -2.5152978108 2.2471939435 0.3572491827 0 -2.1536087005 -0.6970160426 -1.0489818104 0 -3.0318915506 -1.0813543584 -1.1616839501 0 -0.7853282762 -2.0543251029 0.8545926957 0 0.1595531647 -1.9975710296 0.6055428246 0 -0.5752958879 -0.4734914461 -3.2904156313 0 -1.1981300857 -0.5529431633 -2.5335517928 0 1.9184179635 -1.5350002604 0.286067092 0 2.6316665658 -2.1706937582 0.4223188099 0 2.0239043797 -0.8497477376 0.9830914619 0 -0.9167261095 0.1011362963 2.657855401 0 0.0416339291 0.2839595141 2.6020481019 0 -1.3077125918 0.6968658265 1.9887191985 0 0.9012134379 2.1474421419 -0.032257619 0 1.1591104003 1.5280883781 -0.7514786883 0 -0.0615202934 2.0147641043 0.084462621