Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF105 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5638,.0682,1.9364;1.5859,-.5144,1.1385;2.2714,-.2406,2.5105;-1.0575,-3.0605,1.0801;-2.8357,-1.8047,-1.9582;-.75,.6591,-1.1458;1.4174,-1.4313,-.2814;.8326,-2.1407,.004;-1.2454,1.7738,.1898;-1.8235,2.5206,.0059;.8406,-.8598,-.8345;-.3454,2.1517,.3456;-1.9345,-2.0975,-1.7916;-1.8972,-2.2454,-.8187;-1.8003,-2.4777,.8955;-1.579,-1.6352,1.3587;-.3317,.0754,-1.8086;-.9395,-.6952,-1.9019;1.3313,2.4936,.5466;1.5441,1.7138,1.0927;1.6391,2.2524,-.349;-1.2236,-.1731,2.1993;-.2517,-.1667,2.2737;-1.3969,.5313,1.5485;2.0424,1.6378,-2.0516;1.2598,1.0706,-2.145;2.7556,1.0202,-1.8624; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211452/Gau-36283.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211452/" 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 CONF105 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 1 1 1 1 2 4 5 6 6 7 7 9 9 9 11 12 13 13 14 15 16 17 17 19 19 21 22 22 25 25 2 3 20 23 7 15 13 9 17 8 11 10 12 24 17 19 14 18 15 16 22 18 26 20 21 25 23 24 26 27 0.9883 0.9622 1.8493 1.8615 1.6986 0.9621 0.962 1.8088 0.9773 0.9626 0.9825 0.9621 0.9885 1.8473 1.7882 1.723 0.9848 1.7229 1.7326 0.9867 1.7235 0.986 1.9069 0.9755 0.9772 1.8545 0.9747 0.9746 0.971 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 20 2 2 8 6 6 6 10 10 12 5 5 14 4 4 14 6 6 6 11 11 18 12 12 20 16 16 23 1 9 21 21 26 17 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 23 24 25 25 25 26 3 20 23 20 23 23 8 11 11 10 12 24 12 24 24 14 18 18 14 16 16 11 18 26 18 26 26 20 21 21 23 24 24 22 22 26 27 27 25 106.0259 99.0077 95.3776 124.4507 124.6556 100.6352 102.1372 102.4067 103.8282 120.1141 95.8897 98.6908 106.2831 127.8365 102.4622 104.6099 106.3887 99.418 108.3124 104.7127 111.2587 102.9197 105.4947 99.5099 92.6918 79.7407 154.9231 96.8281 98.6629 104.3037 104.3848 104.5284 102.9162 163.6248 164.3011 96.1199 101.1477 103.9619 163.8422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 7 9 13 15 13 1 19 1 9 7 9 13 15 13 1 19 2 6 11 12 14 16 18 20 21 2 6 11 12 14 16 18 20 21 7 17 17 19 15 22 17 19 25 7 17 17 19 15 22 17 19 25 9 1 4 7 6 6 7 5 2 9 1 4 7 6 6 7 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.5585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9117 174.89 168.6124 178.7449 181.2497 172.4445 165.989 175.6086 182.0355 185.2749 181.4013 179.6236 180.611 179.1269 186.1116 177.113 173.9409 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 3 3 20 20 23 23 2 2 3 3 23 23 2 3 20 2 2 2 8 8 8 10 10 10 12 12 12 24 24 24 6 6 10 10 24 24 6 10 12 5 5 18 18 5 5 5 14 14 14 4 4 14 14 6 11 18 12 12 20 20 16 24 16 23 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 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 15 15 15 15 17 17 17 19 19 19 19 22 22 22 22 25 25 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 24 24 24 15 15 15 15 17 17 17 17 17 17 22 22 22 22 26 26 26 25 25 25 25 23 23 24 24 26 26 8 11 8 11 8 11 12 21 12 21 12 21 22 22 22 6 18 26 6 18 26 11 18 26 11 18 26 11 18 26 20 21 20 21 20 21 22 22 22 4 16 4 16 6 11 26 6 11 26 23 24 23 24 25 25 25 26 27 26 27 1 1 9 9 17 17 87.6502 -165.8867 -141.4308 -34.9677 -40.5307 65.9323 79.224 -19.2297 -163.9399 97.6064 -16.9951 -115.4488 -61.6824 -175.3964 38.5525 -18.9041 -125.0267 79.014 86.3528 -19.7698 -175.7291 171.555 -92.5017 91.2606 60.3078 156.2511 -19.9866 -42.7148 53.2285 -123.0092 -81.9919 22.9111 154.948 -100.1489 16.8181 121.7212 56.7795 -163.6338 -41.2736 159.5833 -86.1214 -90.7845 23.5109 54.8021 157.5964 -144.138 -52.7199 50.0744 108.34 25.0423 133.0215 -92.2524 15.7269 33.8833 -67.6574 -141.7438 -22.9533 -127.9952 75.0674 -29.9745 86.1044 -22.832 -87.2044 21.6237 -9.4695 93.6524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 609.8391286890 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 30 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00061 0.00156 0.00234 0.00254 0.00341 0.00469 0.00531 0.00596 0.00680 0.00856 0.01032 0.01208 0.01400 0.01551 0.01615 0.01861 0.02090 0.02758 0.02973 0.03498 0.03532 0.03860 0.04049 0.04146 0.04317 0.04450 0.04596 0.04755 0.04945 0.05236 0.05378 0.05523 0.05606 0.05778 0.05994 0.06058 0.06201 0.06227 0.06647 0.06872 0.07139 0.07498 0.07550 0.07592 0.07738 0.07997 0.08364 0.08698 0.09220 0.09914 0.10278 0.10768 0.12159 0.14806 0.17327 0.18725 0.42302 0.43871 0.46485 0.47025 0.48511 0.48865 0.49276 0.50211 0.50821 0.51068 0.51462 0.53496 0.55005 0.55018 0.55061 0.55241 0.55649 0.69167 -1.07626568e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 1.86577 1.82327 3.48022 3.50848 3.30710 1.82398 1.82350 3.43744 1.85069 1.82585 1.85746 1.82319 1.86745 3.48212 3.44921 3.33530 1.86280 3.34777 3.33177 1.86592 3.33000 1.85949 3.48283 1.84960 1.85233 3.49101 1.84738 1.84853 1.84643 1.82413 1.86001 1.74992 1.64672 2.16816 2.23321 1.68847 1.83917 1.79983 1.81631 2.17012 1.68157 1.64750 1.86190 2.22896 1.77148 1.83805 1.96202 1.72261 1.93866 1.83831 1.94018 1.84206 1.85102 1.79097 1.60743 1.35463 2.63907 1.71135 1.73024 1.82093 1.85229 1.86942 1.80295 2.87400 2.90450 1.68834 1.88245 1.83106 2.85774 2.94882 2.96939 3.07982 2.89440 3.09605 3.14154 2.96621 2.93961 3.08354 3.17416 3.25175 3.16581 3.14873 3.17738 3.08852 3.21098 3.13303 3.00666 1.52396 -2.88407 -2.45943 -0.58428 -0.77230 1.10286 1.40940 -0.33033 -2.81380 1.72965 -0.24757 -1.98731 -0.89111 -2.89764 0.86974 -0.36620 -2.23246 1.38186 1.54166 -0.32459 -2.99347 3.04335 -1.55866 1.67285 1.06794 2.74911 -0.30257 -0.70723 0.97394 -2.07774 -1.44012 0.39270 2.60427 -1.84609 0.20648 2.03930 1.13141 -2.69498 -0.56852 2.57203 -1.68323 -1.68718 0.34075 0.96884 2.80048 -2.51676 -0.94639 0.88525 1.85120 0.45603 2.37804 -1.66116 0.26085 0.21576 -1.58914 -2.83241 -0.50436 -2.37627 1.22829 -0.64361 1.33336 -0.63055 -1.65234 0.29902 0.24785 2.17726 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -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 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00024 -0.00025 -0.00028 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00003 -0.00002 -0.00007 0.00071 0.00015 0.00028 -0.00005 -0.00017 0.00048 -0.00002 -0.00012 -0.00001 0.00037 -0.00003 -0.00002 -0.00020 0.00001 -0.00008 -0.00003 -0.00002 -0.00006 0.00002 -0.00015 0.00035 -0.00029 0.00006 -0.00005 -0.00009 -0.00000 -0.00043 -0.00020 0.00010 0.00008 0.00025 0.00018 -0.00004 -0.00011 -0.00025 -0.00050 -0.00001 0.00016 -0.00027 0.00011 -0.00059 0.00004 -0.00007 0.00046 0.00014 -0.00002 -0.00001 -0.00010 0.00010 0.00007 0.00018 -0.00005 0.00019 0.00084 0.00001 -0.00002 0.00030 0.00067 -0.00015 -0.00032 0.00013 -0.00011 0.00002 0.00009 -0.00015 0.00012 -0.00042 -0.00011 0.00050 0.00006 0.00023 -0.00052 0.00011 -0.00025 -0.00016 -0.00019 0.00026 0.00024 0.00031 0.00029 -0.00029 -0.00031 -0.00018 -0.00021 -0.00015 -0.00017 -0.00195 -0.00160 -0.00194 0.00031 0.00022 -0.00027 0.00018 0.00009 -0.00040 0.00028 0.00030 0.00037 0.00034 0.00036 0.00043 0.00015 0.00017 0.00024 0.00026 0.00025 0.00074 0.00073 0.00034 0.00033 -0.00241 -0.00272 -0.00224 0.00003 -0.00018 -0.00016 -0.00037 0.00052 0.00025 0.00002 0.00063 0.00036 0.00012 -0.00009 -0.00005 0.00053 0.00057 -0.00150 -0.00131 -0.00087 -0.00052 -0.00073 -0.00043 -0.00064 0.00198 0.00188 0.00171 0.00166 0.00128 0.00223 -0.00001 0.00000 -0.00028 -0.00009 0.00012 0.00001 0.00001 -0.00017 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00011 -0.00026 0.00000 0.00003 0.00000 -0.00018 0.00001 -0.00000 0.00000 -0.00009 0.00002 0.00001 -0.00012 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00004 -0.00007 0.00008 -0.00005 0.00003 0.00006 -0.00007 0.00001 0.00004 0.00002 0.00003 -0.00004 0.00000 -0.00000 0.00009 -0.00006 0.00002 0.00002 -0.00000 0.00005 -0.00002 -0.00002 0.00008 -0.00002 -0.00007 0.00019 0.00004 -0.00016 0.00003 -0.00011 0.00003 0.00003 0.00003 -0.00002 0.00002 -0.00000 -0.00001 0.00004 0.00010 -0.00003 -0.00016 0.00010 -0.00001 0.00000 0.00008 -0.00015 -0.00006 -0.00006 -0.00013 -0.00011 -0.00030 0.00005 -0.00000 -0.00023 -0.00022 -0.00015 -0.00022 -0.00014 -0.00014 -0.00007 0.00005 -0.00014 0.00008 -0.00011 0.00011 -0.00008 0.00002 0.00011 0.00002 0.00012 0.00007 0.00011 0.00011 0.00006 0.00010 0.00001 -0.00001 -0.00008 -0.00002 -0.00003 -0.00011 0.00002 0.00000 -0.00007 -0.00008 -0.00003 0.00003 0.00008 -0.00005 -0.00000 -0.00011 -0.00014 -0.00012 -0.00002 -0.00002 -0.00003 -0.00004 -0.00012 -0.00013 -0.00002 -0.00015 -0.00016 -0.00006 0.00001 -0.00012 -0.00005 -0.00018 0.00006 0.00004 -0.00009 -0.00003 -0.00006 -0.00008 -0.00010 -0.00013 -0.00007 0.00032 0.00011 0.00006 0.00005 0.00001 -0.00000 -0.00004 -0.00033 -0.00016 -0.00001 -0.00000 -0.00019 0.00001 -0.00002 -0.00002 -0.00002 -0.00006 0.00061 -0.00011 0.00028 -0.00003 -0.00017 0.00029 -0.00001 -0.00012 -0.00001 0.00028 -0.00001 -0.00002 -0.00032 0.00002 -0.00007 -0.00003 -0.00001 -0.00005 0.00002 -0.00022 0.00038 -0.00037 0.00013 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1.82327 3.48018 3.50815 3.30694 1.82398 1.82350 3.43725 1.85069 1.82583 1.85744 1.82317 1.86739 3.48273 3.44911 3.33558 1.86277 3.34760 3.33206 1.86591 3.32988 1.85949 3.48311 1.84959 1.85231 3.49069 1.84740 1.84846 1.84640 1.82412 1.85996 1.74994 1.64650 2.16855 2.23284 1.68860 1.83907 1.79977 1.81636 2.16962 1.68138 1.64764 1.86201 2.22924 1.77162 1.83802 1.96191 1.72245 1.93810 1.83832 1.94036 1.84179 1.85118 1.79035 1.60744 1.35465 2.63951 1.71142 1.73042 1.82096 1.85203 1.86955 1.80291 2.87421 2.90448 1.68856 1.88327 1.83110 2.85771 2.94912 2.97011 3.07977 2.89405 3.09602 3.14153 2.96622 2.93970 3.08347 3.17413 3.25128 3.16565 3.14910 3.17733 3.08845 3.21050 3.13314 3.00617 1.52358 -2.88441 -2.45938 -0.58418 -0.77212 1.10308 1.40916 -0.33078 -2.81391 1.72933 -0.24761 -1.98756 -0.89304 -2.89913 0.86783 -0.36577 -2.23217 1.38169 1.54195 -0.32444 -2.99377 3.04364 -1.55837 1.67313 1.06826 2.74944 -0.30225 -0.70707 0.97411 -2.07757 -1.43994 0.39292 2.60504 -1.84528 0.20676 2.03963 1.12889 -2.69785 -0.57089 2.57204 -1.68343 -1.68737 0.34034 0.96924 2.80060 -2.51676 -0.94592 0.88544 1.85126 0.45596 2.37787 -1.66069 0.26123 0.21432 -1.59041 -2.83337 -0.50491 -2.37706 1.22779 -0.64436 1.33521 -0.62874 -1.65031 0.30079 0.24919 2.17954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001673 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.044139e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 6 7 7 9 9 9 11 12 13 13 14 15 16 17 17 19 19 21 22 22 25 25 2 3 20 23 7 15 13 9 17 8 11 10 12 24 17 19 14 18 15 16 22 18 26 20 21 25 23 24 26 27 0.9873 0.9648 1.8417 1.8566 1.75 0.9652 0.965 1.819 0.9793 0.9662 0.9829 0.9648 0.9882 1.8427 1.8252 1.765 0.9857 1.7716 1.7631 0.9874 1.7622 0.984 1.843 0.9788 0.9802 1.8474 0.9776 0.9782 0.9771 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 20 2 2 8 6 6 6 10 10 12 5 5 14 4 4 14 6 6 6 11 11 18 12 12 20 16 16 23 1 9 21 21 26 17 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 23 24 25 25 25 26 3 20 23 20 23 23 8 11 11 10 12 24 12 24 24 14 18 18 14 16 16 11 18 26 18 26 26 20 21 21 23 24 24 22 22 26 27 27 25 106.5707 100.2629 94.3503 124.2267 127.9533 96.7421 105.3764 103.1227 104.0669 124.3386 96.3471 94.3946 106.6792 127.7102 101.4983 105.3126 112.4155 98.6985 111.0772 105.3273 111.1643 105.5423 106.0556 102.6148 92.0989 77.6149 151.2074 98.0531 99.1356 104.3316 106.1285 107.11 103.3012 164.6683 166.4158 96.7347 107.8567 104.9118 163.7362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 7 9 13 15 13 1 19 1 9 7 9 13 15 13 1 2 6 11 12 14 16 18 20 21 2 6 11 12 14 16 18 20 7 17 17 19 15 22 17 19 25 7 17 17 19 15 22 17 19 9 1 4 7 6 6 7 5 2 9 1 4 7 6 6 7 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1337 176.4608 165.8371 177.3905 179.9972 169.9513 168.4272 176.6736 181.866 186.3117 181.3875 180.4088 182.0507 176.9592 183.9754 179.5096 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 3 3 20 20 23 23 2 2 3 3 23 23 2 3 20 2 2 2 8 8 8 10 10 10 12 12 12 24 24 24 6 6 10 10 24 24 6 10 12 5 5 18 18 5 5 5 14 14 14 4 4 14 14 6 11 18 12 12 20 20 16 24 16 23 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 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 15 15 15 15 17 17 17 19 19 19 19 22 22 22 22 25 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 24 24 24 15 15 15 15 17 17 17 17 17 17 22 22 22 22 26 26 26 25 25 25 25 23 23 24 24 26 8 11 8 11 8 11 12 21 12 21 12 21 22 22 22 6 18 26 6 18 26 11 18 26 11 18 26 11 18 26 20 21 20 21 20 21 22 22 22 4 16 4 16 6 11 26 6 11 26 23 24 23 24 25 25 25 26 27 26 27 1 1 9 9 17 87.3164 -165.2453 -140.9151 -33.4768 -44.2494 63.189 80.7529 -18.9267 -161.2191 99.1014 -14.1847 -113.8642 -51.0569 -166.0224 49.8326 -20.9819 -127.9103 79.1745 88.3305 -18.5979 -171.5131 174.3711 -89.3046 95.847 61.1884 157.5126 -17.3358 -40.5215 55.8028 -119.0457 -82.5126 22.5003 149.2138 -105.7733 11.8302 116.8431 64.8251 -154.4111 -32.5741 147.3666 -96.4419 -96.668 19.5235 55.5102 160.4555 -144.1997 -54.2243 50.721 106.0658 26.1288 136.2518 -95.1775 14.9455 12.3622 -91.0512 -162.2851 -28.8978 -136.1502 70.376 -36.8764 76.3959 -36.1279 -94.6722 17.1325 14.2007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0266727045 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:1.5638,.0682,1.9364;1.5859,-.5145,1.1385;2.2714,-.2406,2.5105;-1.0574,-3.0605,1.0801;-2.8357,-1.8046,-1.9582;-.75,.6591,-1.1458;1.4174,-1.4313,-.2814;.8326,-2.1407,.004;-1.2454,1.7738,.1898;-1.8235,2.5206,.0059;.8406,-.8598,-.8345;-.3454,2.1517,.3456;-1.9345,-2.0975,-1.7916;-1.8972,-2.2454,-.8188;-1.8003,-2.4777,.8955;-1.579,-1.6352,1.3588;-.3317,.0754,-1.8086;-.9395,-.6952,-1.9019;1.3313,2.4936,.5466;1.5441,1.7138,1.0927;1.6391,2.2524,-.349;-1.2236,-.1731,2.1993;-.2517,-.1667,2.2737;-1.3969,.5314,1.5485;2.0424,1.6378,-2.0516;1.2598,1.0706,-2.145;2.7556,1.0202,-1.8624; 0.000000 0.988258 0.000000 0.962161 1.558018 0.000000 4.170530 3.670581 4.591244 0.000000 6.166895 5.550161 6.964044 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3.551037 3.496251 3.421936 2.811867 3.619191 4.377264 3.356513 4.109541 3.203905 2.283682 0.986651 0.000000 4.197331 3.565147 5.052787 4.324941 3.134832 0.977254 2.767961 3.090634 2.777196 3.390640 1.788184 2.991926 2.700188 2.969357 3.998462 3.809718 0.000000 4.645666 3.956602 5.476014 3.807987 2.197584 1.562677 2.953439 2.976946 3.250345 3.842183 2.082144 3.675502 1.722941 2.119803 3.426948 3.453180 0.985961 0.000000 2.805019 3.076316 3.495280 6.069517 6.489404 3.249797 4.012262 4.692564 2.699090 3.200890 3.659710 1.722993 6.100076 5.894566 5.885844 5.116278 3.762945 4.617408 0.000000 1.849327 2.229115 2.521688 5.437094 6.392919 3.374311 3.434559 4.068028 2.932616 3.629397 3.291270 2.078477 5.911508 5.583153 5.365889 4.586913 3.823629 4.575974 0.975543 0.000000 3.162149 3.141801 3.846018 6.127013 6.250776 2.980094 3.691015 4.480442 2.973177 3.490993 3.249439 2.104963 5.811463 5.740756 5.979322 5.327795 3.279216 4.212969 0.977218 1.541977 0.000000 2.810121 3.022411 3.509467 3.101194 4.748181 3.479426 3.835555 3.594257 2.797999 3.525191 3.733159 3.100281 4.487329 3.722492 2.709953 1.723519 4.113427 4.144070 4.046007 3.527689 4.535572 0.000000 1.861456 2.187804 2.535286 3.232384 5.221941 3.552928 3.303600 3.197538 3.015889 3.851636 3.366717 3.016800 4.804891 4.073370 3.104628 2.180676 4.090253 4.264801 3.544870 2.855813 4.038011 0.974735 0.000000 3.021664 3.187282 3.870103 3.638146 4.452397 2.773808 3.888518 3.807356 1.847330 2.553204 3.552533 2.275497 4.284431 3.683041 3.105442 2.182439 3.551424 3.690424 3.506740 3.202332 3.972326 0.974570 1.524654 0.000000 4.312401 3.875242 4.939049 6.441327 5.971158 3.094465 3.597792 4.468380 3.981467 4.467341 3.027138 3.422336 5.462228 5.667451 6.355294 5.954606 2.852398 3.789095 2.826396 3.184486 1.854510 5.658265 5.217998 5.100345 0.000000 4.213624 3.660578 4.941290 5.730297 5.007466 2.281887 3.123653 3.887513 3.495991 4.029303 2.370485 3.154165 4.512777 4.766702 5.585642 5.258883 1.906886 2.830923 3.045427 3.313201 2.183138 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0.6113887 0.5194246 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= 2.10D-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 -6.50592402e-01 -4.96538224e-01 -8.54418740e-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 -0.001636418 0.002151814 0.000661188 0.000537292 -0.000738463 -0.000729838 0.002057131 -0.000481741 0.001901250 0.002368025 -0.002812822 0.000669646 -0.003238295 0.000486288 -0.001448060 -0.001154473 0.001721658 0.001474330 0.002701691 0.000593129 -0.000306022 -0.002015758 -0.003316396 0.000637672 -0.000716983 -0.002284643 0.000361447 -0.001968276 0.001969478 -0.000421067 -0.001154501 0.001422458 -0.002104098 0.000794973 0.000782297 0.000115932 0.001265864 -0.001275449 -0.002060366 0.000202619 -0.000507713 0.002377957 -0.001984321 -0.000793085 -0.001171182 0.000140297 0.001633340 0.001240820 0.002692694 0.000548685 -0.001850533 -0.000164285 0.000139382 -0.000123450 -0.000146242 0.002502781 0.000696446 0.000292920 -0.002336382 0.002136819 0.001052312 -0.000074018 -0.002405725 -0.002135461 -0.001462294 0.001939702 0.003265359 0.000639629 0.000541466 -0.000600161 0.002626705 -0.002378235 0.000084251 0.003319418 0.000264032 -0.003824193 -0.002680530 -0.000186155 0.003283937 -0.001773526 0.000166025 0.003824193 0.001708902 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326168907333 -688.326169610359 -0.000000703026 -688.326169607037 0.000000003322 -688.326169620788 -0.000000013751 -688.326169620916 -0.000000000128 -688.326169620919 -0.000000000003 -688.326169621 6 6.859514383626e+02 -2.841069918666e+03 8.596383689915e+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) PT12645.600S Fri Sep 30 12:59:22 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 -0.778632 0.418896 0.348586 0.295630 0.310930 0.410378 -0.674644 0.302294 -0.764968 0.354146 0.386490 0.395250 -0.734470 0.415445 -0.714189 0.418768 -0.877147 0.463750 -0.779599 0.388753 0.410644 -0.707730 0.360582 0.346669 -0.673421 0.374123 0.303467 -0.00000 -19.12872 -19.12820 -19.12609 -19.12604 -19.12287 -19.12269 -19.11707 -19.11505 -19.11414 -1.02851 -1.01911 -1.01772 -1.01624 -1.01172 -1.00604 -0.99997 -0.99415 -0.99241 -0.54707 -0.54219 -0.53744 -0.53291 -0.53142 -0.52873 -0.52262 -0.52040 -0.51839 -0.43670 -0.42793 -0.41957 -0.40927 -0.40262 -0.39722 -0.38645 -0.38371 -0.37164 -0.32944 -0.32895 -0.32626 -0.32484 -0.32199 -0.32084 -0.31830 -0.31689 -0.31504 0.00141 0.03674 0.04586 0.04922 0.07054 0.08292 0.09187 0.10452 0.10614 0.11892 0.12618 0.13720 0.13902 0.14734 0.15051 0.15562 0.15931 0.16707 0.17405 0.17965 0.18718 0.19751 0.20141 0.20436 0.20504 0.21482 0.22287 0.22736 0.23484 0.23870 0.24712 0.24951 0.25698 0.25988 0.26652 0.26877 0.27522 0.27800 0.28365 0.28467 0.28839 0.29406 0.30010 0.30659 0.32483 0.34319 0.36985 0.40882 0.43421 0.44431 0.46343 0.47448 0.50294 0.50624 0.51581 0.52834 0.53884 0.54151 0.54753 0.56429 0.56764 0.58217 0.58599 0.60305 0.61181 0.61665 0.63247 0.64504 0.65701 0.66744 0.67454 0.68748 0.91218 0.91877 0.94469 0.95065 0.96088 0.98003 0.98416 1.00277 1.01585 1.02121 1.02393 1.03023 1.04286 1.05111 1.05950 1.06955 1.07562 1.08451 1.08897 1.09629 1.09992 1.10698 1.11499 1.12057 1.12844 1.14612 1.17111 1.23035 1.24775 1.26040 1.26409 1.27782 1.28334 1.28875 1.31623 1.31777 1.33507 1.33976 1.34858 1.35828 1.37686 1.38771 1.39707 1.41732 1.42156 1.44776 1.45907 1.46748 1.47763 1.48536 1.50559 1.53504 1.54542 1.55384 1.58497 1.59764 1.62380 1.63914 1.65136 1.65835 1.66949 1.70641 1.70886 1.71618 1.73594 1.75598 1.76791 1.77313 1.78530 1.81005 1.84992 1.86713 2.02321 2.03003 2.04076 2.04308 2.05945 2.11482 2.19965 2.22643 2.25510 2.29167 2.32327 2.32833 2.33618 2.36129 2.40487 2.41300 2.44442 2.46748 2.54035 2.54594 2.56982 2.59676 2.60215 2.64356 2.68495 2.69693 2.70593 2.72697 2.73769 2.74819 2.76213 2.77536 2.81629 2.82765 2.85820 2.88759 3.06696 3.07495 3.07867 3.08171 3.09499 3.10159 3.11020 3.11264 3.12358 3.13277 3.14103 3.14631 3.15956 3.16243 3.16719 3.18479 3.19072 3.21439 3.29509 3.30315 3.31201 3.31740 3.33327 3.34191 3.35411 3.36278 3.38764 3.67386 3.69446 3.70064 3.71759 3.72203 3.73319 3.73845 3.76323 3.78015 3.89343 3.89984 3.91438 3.92174 3.92498 3.94490 3.95182 3.96057 3.98259 4.99065 4.99999 5.01210 5.01650 5.02962 5.03729 5.04090 5.05286 5.09212 5.35236 5.38314 5.39992 5.40866 5.43030 5.43969 5.45684 5.48924 5.51970 5.63351 5.65772 5.66332 5.67681 5.68453 5.69771 5.72972 5.73817 5.76472 49.87302 49.89070 49.90532 49.91601 49.92073 49.92569 49.94455 49.95700 49.97716 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 -0.762265 0.401230 0.353778 0.298734 0.317310 0.403410 -0.662767 0.306292 -0.760031 0.358655 0.366769 0.385715 -0.741067 0.411997 -0.706804 0.406916 -0.853112 0.459223 -0.774130 0.389549 0.404680 -0.717297 0.358674 0.359541 -0.688846 0.377539 0.306308 -0.00000 -7.93240555e-01 -5.51875748e-01 -8.74868464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0162 -1.4027 -2.2237 3.3132 -76.1956 -73.1814 -44.5214 -6.1501 -3.3404 13.0196 -11.5628 -8.5486 20.1114 -6.1501 -3.3404 13.0196 -45.0648 -18.1999 26.4033 5.2554 4.7616 -20.7485 6.4036 -7.7594 -27.7922 -20.9054 -1720.3900 -982.8493 -410.7225 -57.6788 -76.4765 -82.5880 82.0716 20.4214 49.4947 -447.4837 -241.1115 -196.4554 71.6253 -47.9373 -5.6515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3261696 5.277E-9 1.435E-5 7.6951771,-1.658056,-6.0371212,-10.958475,10.6267503,-2.7359663 C01 [X(H18O9)] 0.1697146 -1.1659796 0.5575668 0.000022582 0.000032011 -0.000012220 -0.000010619 0.000005091 0.000001714 0.000004858 -0.000002029 -0.000006691 0.000015039 -0.000005161 -0.000002548 -0.000010913 -0.000012462 0.000017210 0.000008456 0.000022485 0.000014202 -0.000011857 -0.000009605 -0.000022553 0.000013159 0.000005358 0.000008568 -0.000006187 0.000000447 -0.000000562 -0.000006061 -0.000013372 -0.000006351 -0.000005080 0.000010043 -0.000001307 -0.000014787 -0.000009039 0.000002685 0.000005468 0.000002211 0.000003305 0.000001234 -0.000008879 0.000016997 0.000001961 0.000004103 0.000024205 0.000017255 -0.000000574 0.000010657 -0.000021454 -0.000018036 0.000012534 0.000001140 -0.000013294 -0.000005585 -0.000004351 -0.000006326 -0.000033501 -0.000007842 -0.000006773 0.000000508 0.000013803 0.000012998 -0.000015746 -0.000033925 -0.000015955 -0.000003804 0.000021685 0.000001890 -0.000019901 0.000041575 0.000021793 0.000039214 -0.000017518 -0.000000223 0.000001037 -0.000008050 -0.000002130 -0.000001717 -0.000009573 0.000005429 -0.000020348 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:1.6068,.0773,1.985;1.6308,-.5307,1.2075;2.3213,-.1983,2.5719;-1.0548,-3.1295,1.0867;-2.8551,-1.978,-2.0541;-.8045,.7308,-1.1337;1.3826,-1.4524,-.2593;.8089,-2.1875,-.006;-1.2771,1.8801,.1947;-1.865,2.6359,.0768;.8005,-.8683,-.7941;-.3723,2.2461,.3494;-1.9247,-2.1246,-1.8443;-1.8991,-2.2834,-.8718;-1.7669,-2.5146,.8711;-1.5296,-1.6707,1.3257;-.3673,.1341,-1.7755;-.9768,-.6289,-1.8966;1.3632,2.4858,.5634;1.541,1.7053,1.1266;1.6686,2.2164,-.3281;-1.192,-.1418,2.134;-.2219,-.1039,2.2492;-1.3699,.5708,1.4879;2.0107,1.5798,-2.0283;1.2391,.983,-2.0846;2.7753,.9929,-1.9763; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF105 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:1.6068,.0773,1.985;1.6308,-.5307,1.2075;2.3213,-.1983,2.5719;-1.0548,-3.1295,1.0867;-2.8551,-1.978,-2.0541;-.8045,.7308,-1.1337;1.3826,-1.4524,-.2593;.8089,-2.1875,-.006;-1.2771,1.8801,.1947;-1.865,2.6359,.0768;.8005,-.8683,-.7941;-.3723,2.2461,.3494;-1.9247,-2.1246,-1.8443;-1.8991,-2.2834,-.8718;-1.7669,-2.5146,.8711;-1.5296,-1.6707,1.3257;-.3673,.1341,-1.7755;-.9768,-.6289,-1.8966;1.3632,2.4858,.5634;1.541,1.7053,1.1266;1.6686,2.2164,-.3281;-1.192,-.1418,2.134;-.2219,-.1039,2.2492;-1.3699,.5708,1.4879;2.0107,1.5798,-2.0283;1.2391,.983,-2.0846;2.7753,.9929,-1.9763; Optimization 9Agua-solo CONF105 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/CONF105/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 1 1 1 1 2 4 5 6 6 7 7 9 9 9 11 12 13 13 14 15 16 17 17 19 19 21 22 22 25 25 2 3 20 23 7 15 13 9 17 8 11 10 12 24 17 19 14 18 15 16 22 18 26 20 21 25 23 24 26 27 0.9873 0.9648 1.8417 1.8566 1.75 0.9652 0.965 1.819 0.9793 0.9662 0.9829 0.9648 0.9882 1.8427 1.8252 1.765 0.9857 1.7716 1.7631 0.9874 1.7622 0.984 1.843 0.9788 0.9802 1.8474 0.9776 0.9782 0.9771 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 20 2 2 8 6 6 6 10 10 12 5 5 14 4 4 14 6 6 6 11 11 18 12 12 20 16 16 23 1 9 21 21 26 17 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 23 24 25 25 25 26 3 20 23 20 23 23 8 11 11 10 12 24 12 24 24 14 18 18 14 16 16 11 18 26 18 26 26 20 21 21 23 24 24 22 22 26 27 27 25 106.5707 100.2629 94.3503 124.2267 127.9533 96.7421 105.3764 103.1227 104.0669 124.3386 96.3471 94.3946 106.6792 127.7102 101.4983 105.3126 112.4155 98.6985 111.0772 105.3273 111.1643 105.5423 106.0556 102.6148 92.0989 77.6149 151.2074 98.0531 99.1356 104.3316 106.1285 107.11 103.3012 164.6683 166.4158 96.7347 107.8567 104.9118 163.7362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 7 9 13 15 13 1 19 1 9 7 9 13 15 13 1 19 2 6 11 12 14 16 18 20 21 2 6 11 12 14 16 18 20 21 7 17 17 19 15 22 17 19 25 7 17 17 19 15 22 17 19 25 9 1 4 7 6 6 7 5 2 9 1 4 7 6 6 7 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1337 176.4608 165.8371 177.3905 179.9972 169.9513 168.4272 176.6736 181.866 186.3117 181.3875 180.4088 182.0507 176.9592 183.9754 179.5096 172.2688 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 3 3 20 20 23 23 2 2 3 3 23 23 2 3 20 2 2 2 8 8 8 10 10 10 12 12 12 24 24 24 6 6 10 10 24 24 6 10 12 5 5 18 18 5 5 5 14 14 14 4 4 14 14 6 11 18 12 12 20 20 16 24 16 23 21 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 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 15 15 15 15 17 17 17 19 19 19 19 22 22 22 22 25 25 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 24 24 24 15 15 15 15 17 17 17 17 17 17 22 22 22 22 26 26 26 25 25 25 25 23 23 24 24 26 26 8 11 8 11 8 11 12 21 12 21 12 21 22 22 22 6 18 26 6 18 26 11 18 26 11 18 26 11 18 26 20 21 20 21 20 21 22 22 22 4 16 4 16 6 11 26 6 11 26 23 24 23 24 25 25 25 26 27 26 27 1 1 9 9 17 17 87.3164 -165.2453 -140.9151 -33.4768 -44.2494 63.189 80.7529 -18.9267 -161.2191 99.1014 -14.1847 -113.8642 -51.0569 -166.0224 49.8326 -20.9819 -127.9103 79.1745 88.3305 -18.5979 -171.5131 174.3711 -89.3046 95.847 61.1884 157.5126 -17.3358 -40.5215 55.8028 -119.0457 -82.5126 22.5003 149.2138 -105.7733 11.8302 116.8431 64.8251 -154.4111 -32.5741 147.3666 -96.4419 -96.668 19.5235 55.5102 160.4555 -144.1997 -54.2243 50.721 106.0658 26.1288 136.2518 -95.1775 14.9455 12.3622 -91.0512 -162.2851 -28.8978 -136.1502 70.376 -36.8764 76.3959 -36.1279 -94.6722 17.1325 14.2007 124.7476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00020 0.00030 0.00032 0.00071 0.00110 0.00128 0.00129 0.00220 0.00251 0.00284 0.00311 0.00326 0.00374 0.00437 0.00482 0.00500 0.00604 0.00666 0.00718 0.00722 0.00780 0.00840 0.00879 0.00903 0.00964 0.00973 0.01082 0.01121 0.01188 0.01212 0.01277 0.01309 0.01353 0.01378 0.01442 0.01497 0.01581 0.01628 0.01696 0.01709 0.01795 0.01808 0.01848 0.01907 0.02049 0.02238 0.04145 0.04202 0.04530 0.04753 0.04965 0.05188 0.05476 0.05946 0.06405 0.08813 0.36636 0.39185 0.41495 0.42464 0.43238 0.43838 0.44502 0.45386 0.45943 0.46159 0.46616 0.47221 0.52622 0.52658 0.52726 0.52760 0.52798 0.52881 Angle between quadratic step and forces= 74.29 degrees. 1 2 3 0.00135052 0.00000267 0.00000000 0.00000661 0.00000138 0.00000138 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 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 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 1.86577 1.82327 3.48022 3.50848 3.30710 1.82398 1.82350 3.43744 1.85069 1.82585 1.85746 1.82319 1.86745 3.48212 3.44921 3.33530 1.86280 3.34777 3.33177 1.86592 3.33000 1.85949 3.48283 1.84960 1.85233 3.49101 1.84738 1.84853 1.84643 1.82413 1.86001 1.74992 1.64672 2.16816 2.23321 1.68847 1.83917 1.79983 1.81631 2.17012 1.68157 1.64750 1.86190 2.22896 1.77148 1.83805 1.96202 1.72261 1.93866 1.83831 1.94018 1.84206 1.85102 1.79097 1.60743 1.35463 2.63907 1.71135 1.73024 1.82093 1.85229 1.86942 1.80295 2.87400 2.90450 1.68834 1.88245 1.83106 2.85774 2.94882 2.96939 3.07982 2.89440 3.09605 3.14154 2.96621 2.93961 3.08354 3.17416 3.25175 3.16581 3.14873 3.17738 3.08852 3.21098 3.13303 3.00666 1.52396 -2.88407 -2.45943 -0.58428 -0.77230 1.10286 1.40940 -0.33033 -2.81380 1.72965 -0.24757 -1.98731 -0.89111 -2.89764 0.86974 -0.36620 -2.23246 1.38186 1.54166 -0.32459 -2.99347 3.04335 -1.55866 1.67285 1.06794 2.74911 -0.30257 -0.70723 0.97394 -2.07774 -1.44012 0.39270 2.60427 -1.84609 0.20648 2.03930 1.13141 -2.69498 -0.56852 2.57203 -1.68323 -1.68718 0.34075 0.96884 2.80048 -2.51676 -0.94639 0.88525 1.85120 0.45603 2.37804 -1.66116 0.26085 0.21576 -1.58914 -2.83241 -0.50436 -2.37627 1.22829 -0.64361 1.33336 -0.63055 -1.65234 0.29902 0.24785 2.17726 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -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 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00020 -0.00122 0.00013 0.00001 0.00001 -0.00126 0.00011 -0.00003 0.00011 -0.00001 -0.00003 0.00060 -0.00221 0.00030 0.00002 -0.00013 0.00017 0.00001 -0.00009 -0.00001 0.00003 -0.00002 0.00001 -0.00086 0.00012 -0.00008 -0.00001 -0.00001 -0.00001 0.00054 -0.00004 0.00306 -0.00368 0.00023 -0.00007 -0.00088 0.00017 -0.00292 -0.00115 0.00082 0.00008 0.00271 -0.00018 -0.00003 0.00094 -0.00018 -0.00149 0.00005 -0.00014 0.00057 0.00015 -0.00032 0.00074 0.00092 0.00035 -0.00004 0.00103 0.00015 -0.00105 0.00096 -0.00029 0.00098 -0.00065 -0.00002 0.00170 0.00017 -0.00078 0.00019 0.00126 0.00075 -0.00035 -0.00001 0.00036 -0.00064 0.00004 0.00014 -0.00086 -0.00102 -0.00015 0.00020 0.00025 -0.00012 0.00021 -0.00005 -0.00117 -0.00448 -0.00453 -0.00072 -0.00076 -0.00044 -0.00049 0.00016 -0.00090 0.00244 0.00138 0.00012 -0.00094 -0.00405 -0.00235 -0.00349 0.00110 0.00059 0.00083 0.00093 0.00043 0.00067 -0.00095 0.00028 -0.00209 0.00071 0.00193 -0.00043 0.00089 0.00211 -0.00025 0.00053 0.00077 0.00466 0.00490 0.00121 0.00145 -0.01184 -0.01270 -0.01082 0.00034 -0.00063 0.00132 0.00034 -0.00011 0.00057 0.00272 -0.00020 0.00048 0.00263 -0.00089 -0.00120 0.00087 0.00056 -0.00367 -0.00448 -0.00767 -0.00193 -0.00238 -0.00186 -0.00230 0.00284 0.00229 0.01044 0.00951 0.00447 0.00630 0.00001 0.00000 -0.00020 -0.00121 0.00013 0.00001 0.00001 -0.00126 0.00011 -0.00003 0.00011 -0.00001 -0.00003 0.00060 -0.00221 0.00030 0.00002 -0.00013 0.00017 0.00001 -0.00009 -0.00001 0.00003 -0.00002 0.00001 -0.00086 0.00012 -0.00008 -0.00001 -0.00001 -0.00002 0.00054 -0.00004 0.00306 -0.00368 0.00023 -0.00007 -0.00088 0.00017 -0.00293 -0.00115 0.00082 0.00007 0.00272 -0.00018 -0.00003 0.00094 -0.00018 -0.00149 0.00004 -0.00014 0.00057 0.00015 -0.00032 0.00074 0.00091 0.00035 -0.00004 0.00103 0.00015 -0.00105 0.00096 -0.00030 0.00098 -0.00066 -0.00002 0.00170 0.00017 -0.00078 0.00019 0.00126 0.00075 -0.00035 -0.00001 0.00036 -0.00064 0.00003 0.00014 -0.00086 -0.00102 -0.00015 0.00020 0.00025 -0.00012 0.00021 -0.00005 -0.00117 -0.00448 -0.00452 -0.00072 -0.00076 -0.00044 -0.00049 0.00016 -0.00090 0.00244 0.00138 0.00012 -0.00094 -0.00405 -0.00236 -0.00349 0.00110 0.00059 0.00083 0.00093 0.00043 0.00067 -0.00094 0.00028 -0.00208 0.00071 0.00193 -0.00043 0.00090 0.00212 -0.00024 0.00053 0.00077 0.00466 0.00490 0.00121 0.00145 -0.01184 -0.01270 -0.01082 0.00034 -0.00063 0.00132 0.00034 -0.00011 0.00057 0.00272 -0.00020 0.00048 0.00263 -0.00089 -0.00120 0.00087 0.00055 -0.00367 -0.00448 -0.00766 -0.00193 -0.00238 -0.00186 -0.00230 0.00284 0.00229 0.01044 0.00951 0.00447 0.00630 1.86577 1.82328 3.48002 3.50727 3.30723 1.82399 1.82351 3.43618 1.85079 1.82581 1.85757 1.82318 1.86742 3.48272 3.44700 3.33560 1.86282 3.34764 3.33194 1.86593 3.32992 1.85948 3.48286 1.84958 1.85234 3.49015 1.84750 1.84846 1.84642 1.82412 1.85999 1.75045 1.64669 2.17122 2.22953 1.68869 1.83909 1.79895 1.81648 2.16719 1.68043 1.64832 1.86197 2.23168 1.77130 1.83803 1.96296 1.72243 1.93717 1.83835 1.94004 1.84263 1.85117 1.79064 1.60817 1.35555 2.63942 1.71131 1.73127 1.82108 1.85124 1.87039 1.80265 2.87498 2.90385 1.68832 1.88415 1.83123 2.85695 2.94901 2.97065 3.08057 2.89406 3.09604 3.14190 2.96557 2.93964 3.08367 3.17330 3.25074 3.16566 3.14893 3.17763 3.08840 3.21119 3.13299 3.00548 1.51948 -2.88860 -2.46015 -0.58504 -0.77274 1.10237 1.40956 -0.33123 -2.81137 1.73102 -0.24745 -1.98825 -0.89516 -2.89999 0.86626 -0.36510 -2.23186 1.38269 1.54259 -0.32417 -2.99280 3.04241 -1.55838 1.67076 1.06865 2.75104 -0.30300 -0.70634 0.97606 -2.07798 -1.43959 0.39347 2.60893 -1.84119 0.20769 2.04075 1.11957 -2.70768 -0.57935 2.57238 -1.68386 -1.68586 0.34109 0.96873 2.80104 -2.51404 -0.94659 0.88572 1.85383 0.45515 2.37684 -1.66029 0.26140 0.21209 -1.59363 -2.84007 -0.50630 -2.37865 1.22643 -0.64592 1.33620 -0.62826 -1.64190 0.30853 0.25232 2.18356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.006990 0.001351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.738521e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 607.1705621297 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) -0.0263231377 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987321 0.000000 0.964835 1.564950 0.000000 4.263185 3.739074 4.711307 0.000000 6.359909 5.732069 7.166872 3.798896 0.000000 3.996048 3.606047 4.936210 4.460326 3.519939 0.000000 2.725315 1.750042 3.235739 3.250418 4.632105 3.211677 0.000000 3.119296 2.211987 3.590281 2.356887 4.202865 3.520123 0.966197 0.000000 3.843504 3.910710 4.787449 5.093263 4.736346 1.819016 4.287898 4.575695 0.000000 4.716120 4.850453 5.637731 5.908989 5.177836 2.493901 5.232116 5.515619 0.964792 0.000000 3.044347 2.193142 3.753974 3.477406 4.022771 2.290975 0.982927 1.536665 3.584381 4.488114 0.000000 3.360914 3.529766 4.262618 5.468673 5.457605 2.163984 4.138780 4.601975 0.988212 1.566739 3.518906 0.000000 5.655442 4.949316 6.422074 3.218258 0.964954 3.148486 3.728637 3.294880 4.540328 5.133872 3.179296 5.130857 0.000000 5.101548 4.455950 5.832587 2.294371 1.550882 3.217477 3.440265 2.844681 4.342734 5.010075 3.048981 4.933482 0.985749 0.000000 4.397807 3.948828 4.997185 0.965211 3.166880 3.934203 3.510768 2.740670 4.473377 5.212320 3.474854 4.988127 2.747802 1.763097 0.000000 3.650735 3.361845 4.307138 1.552560 3.643404 3.513088 3.322809 2.740305 3.735214 4.496624 3.250666 4.199335 3.226563 2.310963 0.987403 0.000000 4.247561 3.651356 5.122416 4.394918 3.275375 0.979340 2.806787 3.147065 2.785279 3.454480 1.825245 2.995997 2.744431 3.001226 3.997327 3.771666 0.000000 4.715995 4.055161 5.570512 3.893426 2.318038 1.568569 2.987587 3.031844 3.280048 3.916938 2.105074 3.698080 1.771565 2.153683 3.440955 3.431323 0.984001 0.000000 2.807370 3.096110 3.486606 6.136138 6.676243 3.264898 4.023324 4.740364 2.733836 3.268167 3.661939 1.764964 6.153339 5.953828 5.907309 5.121201 3.741097 4.607455 0.000000 1.841652 2.239285 2.514255 5.487724 6.558234 3.400058 3.452126 4.119762 2.973326 3.683660 3.295618 2.134733 5.958677 5.633636 5.367973 4.567975 3.812149 4.574653 0.978764 0.000000 3.151224 3.147380 3.829738 6.164153 6.405978 2.995399 3.680565 4.498492 3.010560 3.581464 3.238204 2.150644 5.835647 5.768203 5.968489 5.298458 3.252020 4.189702 0.980209 1.547175 0.000000 2.811315 2.996283 3.540952 3.168925 4.866051 3.404328 3.751572 3.573254 2.802929 3.521452 3.615466 3.091694 4.505031 3.757828 2.748760 1.762162 4.005011 4.065608 3.987468 3.449034 4.450394 0.000000 1.856608 2.167922 2.565403 3.346516 5.381889 3.532738 3.268890 3.238798 3.044808 3.863383 3.300206 3.025601 4.872298 4.159746 3.177637 2.240087 4.034308 4.246504 3.472923 2.764327 3.949754 0.977590 0.000000 3.058010 3.208718 3.923215 3.735264 4.609595 2.686612 3.836958 3.819267 1.842659 2.549714 3.462491 2.257859 4.321599 3.740913 3.171368 2.253081 3.441686 3.612237 3.462890 3.144980 3.903620 0.978202 1.533814 0.000000 4.304334 3.881848 4.941651 6.424753 6.027885 3.073560 3.566240 4.441379 3.980110 4.535258 2.996820 3.431663 5.407769 5.616803 6.280177 5.860808 2.794451 3.717620 2.820857 3.192135 1.847365 5.526811 5.110418 4.980943 0.000000 4.185422 3.644579 4.924465 5.677311 5.052882 2.268098 3.046961 3.815455 3.511539 4.127890 2.298970 3.180649 4.441265 4.689236 5.477739 5.132106 1.843034 2.746580 3.047292 3.305278 2.188792 4.997205 4.700853 4.442890 0.977087 0.000000 4.230343 3.710494 4.723487 6.406667 6.366673 3.687023 3.296536 4.226477 4.682117 5.333672 2.959986 4.109395 5.641500 5.814143 6.406378 6.044049 3.264041 4.088362 3.267000 3.414547 2.331984 5.824214 5.295401 5.418601 0.965288 1.540096 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:1.1168,-1.972,-1.221;.6549,-1.1926,-1.6134;1.3582,-2.5478,-1.9566;-3.0567,-1.1035,-1.1697;-3.3222,2.0078,.9938;.0796,1.1097,1.1018;-.2269,.273,-1.9838;-1.1573,.0134,-2.0062;.682,-.2285,2.1766;.8962,-.1212,3.1111;-.1451,.7977,-1.1567;1.5381,-.3711,1.704;-2.847,1.8118,.1771;-2.9472,.8402,.0444;-3.0308,-.8999,-.2266;-2.2234,-1.3533,.1162;-.1117,1.7594,.3943;-1.089,1.8737,.3869;2.821,-.5607,.5067;2.3318,-1.1191,-.1312;2.7985,.336,.1113;-.8188,-2.1609,.8091;-.1763,-2.2621,.0793;-.383,-1.5193,1.4052;2.5088,2.0426,-.5338;1.5585,2.0894,-.3114;2.5367,2.0033,-1.4979; 0.8675232 0.6113887 0.5194246 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= 2.10D-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 -688.326169620939 -688.326169621 1 6.859514405132e+02 -2.841069924782e+03 8.596383729565e+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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. 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= 3.85D+01 1.42D+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= 1.38D+00 1.47D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.49D-02 1.17D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.45D-05 5.68D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.35D-08 1.95D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.76D-11 6.25D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 6.51D-14 2.30D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 7.41D-17 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.062 -1.370 98.756 0.053 1.114 97.988 92.385 -1.355 90.476 -0.270 1.990 92.972 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4375.500S Fri Sep 30 13:08:32 2022 -19.12872 -19.12820 -19.12609 -19.12604 -19.12286 -19.12269 -19.11707 -19.11505 -19.11414 -1.02851 -1.01911 -1.01772 -1.01624 -1.01172 -1.00604 -0.99997 -0.99415 -0.99241 -0.54707 -0.54219 -0.53744 -0.53291 -0.53142 -0.52873 -0.52262 -0.52040 -0.51839 -0.43670 -0.42793 -0.41957 -0.40927 -0.40262 -0.39722 -0.38645 -0.38371 -0.37164 -0.32944 -0.32895 -0.32626 -0.32484 -0.32199 -0.32084 -0.31830 -0.31689 -0.31504 0.00141 0.03674 0.04586 0.04922 0.07054 0.08292 0.09187 0.10452 0.10614 0.11892 0.12618 0.13720 0.13902 0.14734 0.15051 0.15562 0.15931 0.16707 0.17405 0.17965 0.18718 0.19751 0.20141 0.20436 0.20504 0.21482 0.22287 0.22736 0.23484 0.23870 0.24712 0.24951 0.25698 0.25988 0.26652 0.26877 0.27522 0.27800 0.28365 0.28467 0.28839 0.29406 0.30010 0.30659 0.32483 0.34319 0.36985 0.40882 0.43421 0.44431 0.46343 0.47448 0.50294 0.50624 0.51581 0.52834 0.53884 0.54151 0.54753 0.56429 0.56764 0.58217 0.58599 0.60305 0.61181 0.61665 0.63247 0.64504 0.65701 0.66744 0.67454 0.68748 0.91218 0.91877 0.94469 0.95065 0.96088 0.98003 0.98416 1.00277 1.01585 1.02121 1.02393 1.03023 1.04286 1.05111 1.05950 1.06955 1.07562 1.08451 1.08897 1.09629 1.09992 1.10698 1.11499 1.12057 1.12844 1.14612 1.17111 1.23035 1.24775 1.26040 1.26409 1.27782 1.28334 1.28875 1.31623 1.31777 1.33507 1.33976 1.34858 1.35828 1.37686 1.38771 1.39707 1.41732 1.42156 1.44776 1.45907 1.46748 1.47763 1.48536 1.50559 1.53504 1.54542 1.55384 1.58497 1.59764 1.62380 1.63914 1.65136 1.65835 1.66949 1.70641 1.70886 1.71618 1.73594 1.75598 1.76791 1.77313 1.78530 1.81005 1.84992 1.86713 2.02321 2.03003 2.04076 2.04308 2.05945 2.11482 2.19965 2.22643 2.25510 2.29167 2.32327 2.32833 2.33618 2.36129 2.40487 2.41300 2.44442 2.46748 2.54035 2.54594 2.56982 2.59676 2.60215 2.64356 2.68495 2.69693 2.70593 2.72697 2.73769 2.74819 2.76213 2.77536 2.81629 2.82765 2.85820 2.88759 3.06696 3.07495 3.07867 3.08171 3.09499 3.10159 3.11020 3.11264 3.12358 3.13277 3.14103 3.14631 3.15956 3.16243 3.16719 3.18479 3.19072 3.21439 3.29509 3.30315 3.31201 3.31740 3.33327 3.34191 3.35411 3.36278 3.38764 3.67386 3.69446 3.70064 3.71759 3.72203 3.73319 3.73844 3.76323 3.78015 3.89343 3.89984 3.91438 3.92174 3.92498 3.94490 3.95182 3.96057 3.98259 4.99065 4.99999 5.01210 5.01650 5.02962 5.03729 5.04090 5.05286 5.09212 5.35236 5.38314 5.39992 5.40866 5.43030 5.43969 5.45684 5.48924 5.51970 5.63351 5.65772 5.66332 5.67681 5.68453 5.69771 5.72972 5.73817 5.76472 49.87302 49.89070 49.90532 49.91601 49.92073 49.92569 49.94455 49.95700 49.97716 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 -0.762265 0.401230 0.353778 0.298734 0.317310 0.403410 -0.662767 0.306292 -0.760032 0.358655 0.366769 0.385715 -0.741067 0.411997 -0.706804 0.406915 -0.853112 0.459223 -0.774130 0.389549 0.404680 -0.717297 0.358674 0.359540 -0.688846 0.377539 0.306308 -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 -0.007257 0.010295 -0.015662 -0.011759 -0.001154 0.009520 0.020099 0.000917 -0.004998 -0.00000 -7.93240621e-01 -5.51875770e-01 -8.74868462e-01 1.00061972e+02 -1.36983812e+00 9.87563258e+01 5.29851241e-02 1.11358663e+00 9.79875303e+01 -9.1560 -5.7796 0.0005 0.0007 0.0012 14.8820 39.0877 46.6393 48.4364 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 39.0413 46.4429 48.4053 56.8727 58.2837 62.3271 72.6244 86.5136 116.7687 145.6380 166.5804 170.1870 180.1593 191.6339 198.9723 209.8999 215.1396 233.5203 237.2796 241.5352 246.8056 252.8351 264.1697 268.8112 271.9588 279.8527 355.4652 399.9645 416.0065 446.5609 454.7882 475.5812 484.7164 530.0139 564.2259 579.1802 614.5892 629.3581 634.7569 664.7552 683.7635 716.2745 740.9997 749.0136 796.3823 831.8631 855.4182 872.6387 1602.0292 1603.4039 1608.6956 1610.9102 1634.5192 1638.0269 1650.9740 1653.4218 1663.4278 3311.7711 3319.6785 3332.7179 3367.4207 3409.7961 3456.1082 3492.1729 3507.8644 3529.3482 3546.7595 3568.3782 3579.6511 3826.1420 3830.1568 3830.5667 3831.5314 3833.2094 3834.5901 4.4967 5.5269 5.4296 5.2435 6.0374 6.6075 7.3701 6.4725 5.5718 5.6169 3.1036 2.5063 6.1982 7.0053 4.7867 3.3674 4.5474 3.2567 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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:1.6068,.0773,1.985;1.6308,-.5307,1.2075;2.3213,-.1983,2.5719;-1.0548,-3.1295,1.0867;-2.8551,-1.978,-2.0541;-.8045,.7308,-1.1337;1.3826,-1.4524,-.2593;.8089,-2.1875,-.006;-1.2771,1.8801,.1947;-1.865,2.6359,.0768;.8005,-.8683,-.7941;-.3723,2.2461,.3494;-1.9247,-2.1246,-1.8443;-1.8991,-2.2834,-.8718;-1.7669,-2.5146,.8711;-1.5296,-1.6707,1.3257;-.3673,.1341,-1.7755;-.9768,-.6289,-1.8966;1.3632,2.4858,.5634;1.541,1.7053,1.1266;1.6686,2.2164,-.3281;-1.192,-.1418,2.134;-.2219,-.1039,2.2492;-1.3699,.5708,1.4879;2.0107,1.5798,-2.0283;1.2391,.983,-2.0846;2.7753,.9929,-1.9763; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6068,.0773,1.985;1.6308,-.5307,1.2075;2.3213,-.1983,2.5719;-1.0548,-3.1295,1.0867;-2.8551,-1.978,-2.0541;-.8045,.7308,-1.1337;1.3826,-1.4524,-.2593;.8089,-2.1875,-.006;-1.2771,1.8801,.1947;-1.865,2.6359,.0768;.8005,-.8683,-.7941;-.3723,2.2461,.3494;-1.9247,-2.1246,-1.8443;-1.8991,-2.2834,-.8718;-1.7669,-2.5146,.8711;-1.5296,-1.6707,1.3257;-.3673,.1341,-1.7755;-.9768,-.6289,-1.8966;1.3632,2.4858,.5634;1.541,1.7053,1.1266;1.6686,2.2164,-.3281;-1.192,-.1418,2.134;-.2219,-.1039,2.2492;-1.3699,.5708,1.4879;2.0107,1.5798,-2.0283;1.2391,.983,-2.0846;2.7753,.9929,-1.9763; 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 CONF105 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 45 607.1705621297 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) -0.0263231377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987321 0.000000 0.964835 1.564950 0.000000 4.263185 3.739074 4.711307 0.000000 6.359909 5.732069 7.166872 3.798896 0.000000 3.996048 3.606047 4.936210 4.460326 3.519939 0.000000 2.725315 1.750042 3.235739 3.250418 4.632105 3.211677 0.000000 3.119296 2.211987 3.590281 2.356887 4.202865 3.520123 0.966197 0.000000 3.843504 3.910710 4.787449 5.093263 4.736346 1.819016 4.287898 4.575695 0.000000 4.716120 4.850453 5.637731 5.908989 5.177836 2.493901 5.232116 5.515619 0.964792 0.000000 3.044347 2.193142 3.753974 3.477406 4.022771 2.290975 0.982927 1.536665 3.584381 4.488114 0.000000 3.360914 3.529766 4.262618 5.468673 5.457605 2.163984 4.138780 4.601975 0.988212 1.566739 3.518906 0.000000 5.655442 4.949316 6.422074 3.218258 0.964954 3.148486 3.728637 3.294880 4.540328 5.133872 3.179296 5.130857 0.000000 5.101548 4.455950 5.832587 2.294371 1.550882 3.217477 3.440265 2.844681 4.342734 5.010075 3.048981 4.933482 0.985749 0.000000 4.397807 3.948828 4.997185 0.965211 3.166880 3.934203 3.510768 2.740670 4.473377 5.212320 3.474854 4.988127 2.747802 1.763097 0.000000 3.650735 3.361845 4.307138 1.552560 3.643404 3.513088 3.322809 2.740305 3.735214 4.496624 3.250666 4.199335 3.226563 2.310963 0.987403 0.000000 4.247561 3.651356 5.122416 4.394918 3.275375 0.979340 2.806787 3.147065 2.785279 3.454480 1.825245 2.995997 2.744431 3.001226 3.997327 3.771666 0.000000 4.715995 4.055161 5.570512 3.893426 2.318038 1.568569 2.987587 3.031844 3.280048 3.916938 2.105074 3.698080 1.771565 2.153683 3.440955 3.431323 0.984001 0.000000 2.807370 3.096110 3.486606 6.136138 6.676243 3.264898 4.023324 4.740364 2.733836 3.268167 3.661939 1.764964 6.153339 5.953828 5.907309 5.121201 3.741097 4.607455 0.000000 1.841652 2.239285 2.514255 5.487724 6.558234 3.400058 3.452126 4.119762 2.973326 3.683660 3.295618 2.134733 5.958677 5.633636 5.367973 4.567975 3.812149 4.574653 0.978764 0.000000 3.151224 3.147380 3.829738 6.164153 6.405978 2.995399 3.680565 4.498492 3.010560 3.581464 3.238204 2.150644 5.835647 5.768203 5.968489 5.298458 3.252020 4.189702 0.980209 1.547175 0.000000 2.811315 2.996283 3.540952 3.168925 4.866051 3.404328 3.751572 3.573254 2.802929 3.521452 3.615466 3.091694 4.505031 3.757828 2.748760 1.762162 4.005011 4.065608 3.987468 3.449034 4.450394 0.000000 1.856608 2.167922 2.565403 3.346516 5.381889 3.532738 3.268890 3.238798 3.044808 3.863383 3.300206 3.025601 4.872298 4.159746 3.177637 2.240087 4.034308 4.246504 3.472923 2.764327 3.949754 0.977590 0.000000 3.058010 3.208718 3.923215 3.735264 4.609595 2.686612 3.836958 3.819267 1.842659 2.549714 3.462491 2.257859 4.321599 3.740913 3.171368 2.253081 3.441686 3.612237 3.462890 3.144980 3.903620 0.978202 1.533814 0.000000 4.304334 3.881848 4.941651 6.424753 6.027885 3.073560 3.566240 4.441379 3.980110 4.535258 2.996820 3.431663 5.407769 5.616803 6.280177 5.860808 2.794451 3.717620 2.820857 3.192135 1.847365 5.526811 5.110418 4.980943 0.000000 4.185422 3.644579 4.924465 5.677311 5.052882 2.268098 3.046961 3.815455 3.511539 4.127890 2.298970 3.180649 4.441265 4.689236 5.477739 5.132106 1.843034 2.746580 3.047292 3.305278 2.188792 4.997205 4.700853 4.442890 0.977087 0.000000 4.230343 3.710494 4.723487 6.406667 6.366673 3.687023 3.296536 4.226477 4.682117 5.333672 2.959986 4.109395 5.641500 5.814143 6.406378 6.044049 3.264041 4.088362 3.267000 3.414547 2.331984 5.824214 5.295401 5.418601 0.965288 1.540096 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:1.1168,-1.972,-1.221;.6549,-1.1926,-1.6134;1.3582,-2.5478,-1.9566;-3.0567,-1.1035,-1.1697;-3.3222,2.0078,.9938;.0796,1.1097,1.1018;-.2269,.273,-1.9838;-1.1573,.0134,-2.0062;.682,-.2285,2.1766;.8962,-.1212,3.1111;-.1451,.7977,-1.1567;1.5381,-.3711,1.704;-2.847,1.8118,.1771;-2.9472,.8402,.0444;-3.0308,-.8999,-.2266;-2.2234,-1.3533,.1162;-.1117,1.7594,.3943;-1.089,1.8737,.3869;2.821,-.5607,.5067;2.3318,-1.1191,-.1312;2.7985,.336,.1113;-.8188,-2.1609,.8091;-.1763,-2.2621,.0793;-.383,-1.5193,1.4052;2.5088,2.0426,-.5338;1.5585,2.0894,-.3114;2.5367,2.0033,-1.4979; 0.8675232 0.6113887 0.5194246 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= 2.10D-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 -688.326169620944 -688.326169621 1 6.859514373274e+02 -2.841069923957e+03 8.596383753173e+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. PT78.300S Fri Sep 30 13:08:43 2022 -19.12872 -19.12820 -19.12609 -19.12604 -19.12287 -19.12269 -19.11707 -19.11505 -19.11414 -1.02851 -1.01911 -1.01772 -1.01624 -1.01172 -1.00604 -0.99997 -0.99415 -0.99241 -0.54707 -0.54219 -0.53744 -0.53291 -0.53142 -0.52873 -0.52262 -0.52040 -0.51839 -0.43670 -0.42793 -0.41957 -0.40927 -0.40262 -0.39722 -0.38645 -0.38371 -0.37164 -0.32944 -0.32895 -0.32626 -0.32484 -0.32199 -0.32084 -0.31830 -0.31689 -0.31504 0.00141 0.03674 0.04586 0.04922 0.07054 0.08292 0.09187 0.10452 0.10614 0.11892 0.12618 0.13720 0.13902 0.14734 0.15051 0.15562 0.15931 0.16707 0.17405 0.17965 0.18718 0.19751 0.20141 0.20436 0.20504 0.21482 0.22287 0.22736 0.23484 0.23870 0.24712 0.24951 0.25698 0.25988 0.26652 0.26877 0.27522 0.27800 0.28365 0.28467 0.28839 0.29406 0.30010 0.30659 0.32483 0.34319 0.36985 0.40882 0.43421 0.44431 0.46343 0.47448 0.50294 0.50624 0.51581 0.52834 0.53884 0.54151 0.54753 0.56429 0.56764 0.58217 0.58599 0.60305 0.61181 0.61665 0.63247 0.64504 0.65701 0.66744 0.67454 0.68748 0.91218 0.91877 0.94469 0.95065 0.96088 0.98003 0.98416 1.00277 1.01585 1.02121 1.02393 1.03023 1.04286 1.05111 1.05950 1.06955 1.07562 1.08451 1.08897 1.09629 1.09992 1.10698 1.11499 1.12057 1.12844 1.14612 1.17111 1.23035 1.24775 1.26040 1.26409 1.27782 1.28334 1.28875 1.31623 1.31777 1.33507 1.33976 1.34858 1.35828 1.37686 1.38771 1.39707 1.41732 1.42156 1.44776 1.45907 1.46748 1.47763 1.48536 1.50559 1.53504 1.54542 1.55384 1.58497 1.59764 1.62380 1.63914 1.65136 1.65835 1.66949 1.70641 1.70886 1.71618 1.73594 1.75598 1.76791 1.77313 1.78530 1.81005 1.84992 1.86713 2.02321 2.03003 2.04076 2.04308 2.05945 2.11482 2.19965 2.22643 2.25510 2.29167 2.32327 2.32833 2.33618 2.36129 2.40487 2.41300 2.44442 2.46748 2.54035 2.54594 2.56982 2.59676 2.60215 2.64356 2.68495 2.69693 2.70593 2.72697 2.73769 2.74819 2.76213 2.77536 2.81629 2.82765 2.85820 2.88759 3.06696 3.07495 3.07867 3.08171 3.09499 3.10159 3.11020 3.11264 3.12358 3.13277 3.14103 3.14631 3.15956 3.16243 3.16719 3.18479 3.19072 3.21439 3.29509 3.30315 3.31201 3.31740 3.33327 3.34191 3.35411 3.36278 3.38764 3.67386 3.69446 3.70064 3.71759 3.72203 3.73319 3.73845 3.76323 3.78015 3.89343 3.89984 3.91438 3.92174 3.92498 3.94490 3.95182 3.96057 3.98259 4.99065 4.99999 5.01210 5.01650 5.02962 5.03729 5.04090 5.05286 5.09212 5.35236 5.38314 5.39992 5.40866 5.43030 5.43969 5.45684 5.48924 5.51970 5.63351 5.65772 5.66332 5.67681 5.68453 5.69771 5.72972 5.73817 5.76472 49.87302 49.89070 49.90532 49.91601 49.92073 49.92569 49.94455 49.95700 49.97716 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 -0.762265 0.401230 0.353778 0.298734 0.317310 0.403410 -0.662767 0.306292 -0.760031 0.358655 0.366769 0.385715 -0.741066 0.411997 -0.706804 0.406916 -0.853112 0.459223 -0.774130 0.389549 0.404680 -0.717297 0.358674 0.359541 -0.688846 0.377539 0.306308 0.00000 -2.0162 -1.4027 -2.2237 3.3132 -76.1956 -73.1814 -44.5214 -6.1501 -3.3404 13.0196 -11.5628 -8.5486 20.1114 -6.1501 -3.3404 13.0196 -45.0648 -18.1999 26.4033 5.2553 4.7616 -20.7485 6.4036 -7.7594 -27.7922 -20.9054 -1720.3900 -982.8493 -410.7225 -57.6788 -76.4765 -82.5880 82.0716 20.4214 49.4947 -447.4837 -241.1115 -196.4554 71.6253 -47.9373 -5.6515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF105 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3261696 RMSD=9.915e-10 Dipole=0.1697147,-1.1659796,0.5575668 Quadrupole=7.6951773,-1.6580558,-6.0371215,-10.9584751,10.6267505,-2.7359655 PG=C01 [X(H18O9)] 0 1.6068278562 0.0772956969 1.9850408583 0 1.6307948845 -0.5307064964 1.2075058398 0 2.3213316814 -0.198258219 2.5719493144 0 -1.0548156009 -3.1294690047 1.0866730346 0 -2.8551315467 -1.9780396717 -2.0541362149 0 -0.8045346866 0.7308069613 -1.1337171661 0 1.3826331927 -1.4524329172 -0.2592871471 0 0.8089361225 -2.1874552562 -0.0060094122 0 -1.2770525821 1.8801453925 0.1946528349 0 -1.8650323201 2.6359344654 0.0768101587 0 0.8004825081 -0.8683040665 -0.7941134773 0 -0.3722535513 2.2461230467 0.3494473225 0 -1.9247375032 -2.1245710308 -1.8442995505 0 -1.8991004803 -2.283403662 -0.8717685519 0 -1.7669016855 -2.5145751368 0.8711008902 0 -1.5296399328 -1.6707474259 1.3256615768 0 -0.3672879583 0.1340820057 -1.7754665523 0 -0.9767593669 -0.6288946395 -1.8965798797 0 1.3632143878 2.4858261364 0.5634358169 0 1.5410242109 1.7053150717 1.1266100157 0 1.6686423272 2.2163570148 -0.3281411893 0 -1.1919787684 -0.1417633979 2.1339973132 0 -0.2219375459 -0.1039056733 2.2491923028 0 -1.3698639555 0.5707999934 1.487863454 0 2.010746548 1.5797623039 -2.0282787776 0 1.2390964886 0.9830379445 -2.0846226171 0 2.7753464394 0.9928501956 -1.9762881162 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6068,.0773,1.985;1.6308,-.5307,1.2075;2.3213,-.1983,2.5719;-1.0548,-3.1295,1.0867;-2.8551,-1.978,-2.0541;-.8045,.7308,-1.1337;1.3826,-1.4524,-.2593;.8089,-2.1875,-.006;-1.2771,1.8801,.1947;-1.865,2.6359,.0768;.8005,-.8683,-.7941;-.3723,2.2461,.3494;-1.9247,-2.1246,-1.8443;-1.8991,-2.2834,-.8718;-1.7669,-2.5146,.8711;-1.5296,-1.6707,1.3257;-.3673,.1341,-1.7755;-.9768,-.6289,-1.8966;1.3632,2.4858,.5634;1.541,1.7053,1.1266;1.6686,2.2164,-.3281;-1.192,-.1418,2.134;-.2219,-.1039,2.2492;-1.3699,.5708,1.4879;2.0107,1.5798,-2.0283;1.2391,.983,-2.0846;2.7753,.9929,-1.9763; 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 CONF105 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 45 607.1705621297 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) -0.0263231377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987321 0.000000 0.964835 1.564950 0.000000 4.263185 3.739074 4.711307 0.000000 6.359909 5.732069 7.166872 3.798896 0.000000 3.996048 3.606047 4.936210 4.460326 3.519939 0.000000 2.725315 1.750042 3.235739 3.250418 4.632105 3.211677 0.000000 3.119296 2.211987 3.590281 2.356887 4.202865 3.520123 0.966197 0.000000 3.843504 3.910710 4.787449 5.093263 4.736346 1.819016 4.287898 4.575695 0.000000 4.716120 4.850453 5.637731 5.908989 5.177836 2.493901 5.232116 5.515619 0.964792 0.000000 3.044347 2.193142 3.753974 3.477406 4.022771 2.290975 0.982927 1.536665 3.584381 4.488114 0.000000 3.360914 3.529766 4.262618 5.468673 5.457605 2.163984 4.138780 4.601975 0.988212 1.566739 3.518906 0.000000 5.655442 4.949316 6.422074 3.218258 0.964954 3.148486 3.728637 3.294880 4.540328 5.133872 3.179296 5.130857 0.000000 5.101548 4.455950 5.832587 2.294371 1.550882 3.217477 3.440265 2.844681 4.342734 5.010075 3.048981 4.933482 0.985749 0.000000 4.397807 3.948828 4.997185 0.965211 3.166880 3.934203 3.510768 2.740670 4.473377 5.212320 3.474854 4.988127 2.747802 1.763097 0.000000 3.650735 3.361845 4.307138 1.552560 3.643404 3.513088 3.322809 2.740305 3.735214 4.496624 3.250666 4.199335 3.226563 2.310963 0.987403 0.000000 4.247561 3.651356 5.122416 4.394918 3.275375 0.979340 2.806787 3.147065 2.785279 3.454480 1.825245 2.995997 2.744431 3.001226 3.997327 3.771666 0.000000 4.715995 4.055161 5.570512 3.893426 2.318038 1.568569 2.987587 3.031844 3.280048 3.916938 2.105074 3.698080 1.771565 2.153683 3.440955 3.431323 0.984001 0.000000 2.807370 3.096110 3.486606 6.136138 6.676243 3.264898 4.023324 4.740364 2.733836 3.268167 3.661939 1.764964 6.153339 5.953828 5.907309 5.121201 3.741097 4.607455 0.000000 1.841652 2.239285 2.514255 5.487724 6.558234 3.400058 3.452126 4.119762 2.973326 3.683660 3.295618 2.134733 5.958677 5.633636 5.367973 4.567975 3.812149 4.574653 0.978764 0.000000 3.151224 3.147380 3.829738 6.164153 6.405978 2.995399 3.680565 4.498492 3.010560 3.581464 3.238204 2.150644 5.835647 5.768203 5.968489 5.298458 3.252020 4.189702 0.980209 1.547175 0.000000 2.811315 2.996283 3.540952 3.168925 4.866051 3.404328 3.751572 3.573254 2.802929 3.521452 3.615466 3.091694 4.505031 3.757828 2.748760 1.762162 4.005011 4.065608 3.987468 3.449034 4.450394 0.000000 1.856608 2.167922 2.565403 3.346516 5.381889 3.532738 3.268890 3.238798 3.044808 3.863383 3.300206 3.025601 4.872298 4.159746 3.177637 2.240087 4.034308 4.246504 3.472923 2.764327 3.949754 0.977590 0.000000 3.058010 3.208718 3.923215 3.735264 4.609595 2.686612 3.836958 3.819267 1.842659 2.549714 3.462491 2.257859 4.321599 3.740913 3.171368 2.253081 3.441686 3.612237 3.462890 3.144980 3.903620 0.978202 1.533814 0.000000 4.304334 3.881848 4.941651 6.424753 6.027885 3.073560 3.566240 4.441379 3.980110 4.535258 2.996820 3.431663 5.407769 5.616803 6.280177 5.860808 2.794451 3.717620 2.820857 3.192135 1.847365 5.526811 5.110418 4.980943 0.000000 4.185422 3.644579 4.924465 5.677311 5.052882 2.268098 3.046961 3.815455 3.511539 4.127890 2.298970 3.180649 4.441265 4.689236 5.477739 5.132106 1.843034 2.746580 3.047292 3.305278 2.188792 4.997205 4.700853 4.442890 0.977087 0.000000 4.230343 3.710494 4.723487 6.406667 6.366673 3.687023 3.296536 4.226477 4.682117 5.333672 2.959986 4.109395 5.641500 5.814143 6.406378 6.044049 3.264041 4.088362 3.267000 3.414547 2.331984 5.824214 5.295401 5.418601 0.965288 1.540096 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:1.1168,-1.972,-1.221;.6549,-1.1926,-1.6134;1.3582,-2.5478,-1.9566;-3.0567,-1.1035,-1.1697;-3.3222,2.0078,.9938;.0796,1.1097,1.1018;-.2269,.273,-1.9838;-1.1573,.0134,-2.0062;.682,-.2285,2.1766;.8962,-.1212,3.1111;-.1451,.7977,-1.1567;1.5381,-.3711,1.704;-2.847,1.8118,.1771;-2.9472,.8402,.0444;-3.0308,-.8999,-.2266;-2.2234,-1.3533,.1162;-.1117,1.7594,.3943;-1.089,1.8737,.3869;2.821,-.5607,.5067;2.3318,-1.1191,-.1312;2.7985,.336,.1113;-.8188,-2.1609,.8091;-.1763,-2.2621,.0793;-.383,-1.5193,1.4052;2.5088,2.0426,-.5338;1.5585,2.0894,-.3114;2.5367,2.0033,-1.4979; 0.8675232 0.6113887 0.5194246 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= 2.10D-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 -688.326169620944 -688.326169621 1 6.859514373274e+02 -2.841069923957e+03 8.596383753173e+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 7.7380 160.23 0.0150 0.000 45 46 0.68756 -688.041805168 2 Singlet-A 7.8127 158.70 0.0348 0.000 40 46 -0.10830 42 46 -0.11191 43 46 0.60620 44 46 -0.27345 3 Singlet-A 7.8433 158.08 0.0795 0.000 40 46 -0.12731 41 46 -0.42264 42 46 0.43684 43 46 0.20704 44 46 0.17555 4 Singlet-A 7.8579 157.78 0.0192 0.000 41 46 0.19203 42 46 -0.14074 43 46 0.22032 44 46 0.58767 44 47 0.14775 5 Singlet-A 7.9214 156.52 0.0401 0.000 40 46 0.21341 41 46 0.42204 42 46 0.47830 42 47 -0.10063 6 Singlet-A 7.9300 156.35 0.0546 0.000 38 46 0.18464 39 46 -0.15764 40 46 0.56938 41 46 -0.23192 7 Singlet-A 8.0487 154.04 0.0545 0.000 38 46 0.10454 39 46 0.64942 40 46 0.11142 8 Singlet-A 8.0870 153.31 0.0746 0.000 37 46 -0.30168 38 46 0.56410 40 46 -0.20343 9 Singlet-A 8.1561 152.01 0.2119 0.000 37 46 0.60088 38 46 0.30943 10 Singlet-A 8.8124 140.69 0.0077 0.000 43 47 0.18344 45 47 0.63152 11 Singlet-A 8.8432 140.20 0.0145 0.000 40 46 -0.10579 42 47 -0.10606 43 46 -0.10085 43 47 0.52119 43 49 0.15477 44 47 0.25846 45 47 -0.15549 45 49 0.10673 12 Singlet-A 8.8623 139.90 0.0318 0.000 43 47 -0.25375 44 46 -0.11933 44 47 0.60687 13 Singlet-A 8.8959 139.37 0.0298 0.000 41 47 0.11971 41 48 -0.15304 42 46 0.12828 42 47 0.49412 42 48 -0.18626 42 50 0.12608 43 47 0.13138 45 48 -0.23658 14 Singlet-A 8.9328 138.80 0.0209 0.000 39 47 0.10885 40 47 0.15633 41 46 0.11891 41 47 0.52971 42 47 -0.25235 42 48 -0.17067 42 50 0.11736 15 Singlet-A 8.9779 138.10 0.0041 0.000 39 47 0.13902 40 47 0.49520 41 47 -0.18315 43 47 -0.18125 43 49 0.15551 45 48 -0.15323 45 49 0.11982 16 Singlet-A 9.0095 137.61 0.0154 0.000 37 47 -0.17791 37 48 -0.11161 38 47 -0.14696 40 47 0.19372 42 47 0.19181 45 47 -0.13410 45 48 0.46826 17 Singlet-A 9.0296 137.31 0.0098 0.000 37 47 -0.12173 38 47 -0.20501 38 48 -0.12112 39 47 0.36390 40 47 -0.19143 40 49 0.10423 41 47 -0.12794 41 48 0.10465 43 47 -0.12035 43 49 0.13768 44 48 -0.12127 44 49 0.18756 45 48 -0.13273 45 49 -0.18823 18 Singlet-A 9.0779 136.58 0.0092 0.000 37 47 0.31252 37 48 0.10996 37 49 -0.12854 38 47 -0.20647 39 47 0.23270 39 48 0.10759 40 47 -0.19948 41 48 -0.20471 43 49 0.11149 44 49 -0.10132 45 48 0.19610 45 49 0.15442 19 Singlet-A 9.0979 136.28 0.0115 0.000 36 46 -0.17669 37 47 0.15622 37 48 0.14248 38 47 0.15991 39 47 0.16517 43 48 0.37971 43 49 -0.17994 44 48 -0.28337 44 49 0.12043 45 48 0.18735 20 Singlet-A 9.1082 136.12 0.0128 0.000 37 48 0.10214 38 47 0.23345 38 48 -0.11731 39 47 0.14923 39 48 -0.15665 40 48 0.17000 41 48 0.11733 42 48 -0.13232 43 48 -0.20176 44 48 0.33265 45 48 0.25094 45 49 -0.15001 PT3808.700S Fri Sep 30 13:16:41 2022 -19.12872 -19.12820 -19.12609 -19.12604 -19.12287 -19.12269 -19.11707 -19.11505 -19.11414 -1.02851 -1.01911 -1.01772 -1.01624 -1.01172 -1.00604 -0.99997 -0.99415 -0.99241 -0.54707 -0.54219 -0.53744 -0.53291 -0.53142 -0.52873 -0.52262 -0.52040 -0.51839 -0.43670 -0.42793 -0.41957 -0.40927 -0.40262 -0.39722 -0.38645 -0.38371 -0.37164 -0.32944 -0.32895 -0.32626 -0.32484 -0.32199 -0.32084 -0.31830 -0.31689 -0.31504 0.00141 0.03674 0.04586 0.04922 0.07054 0.08292 0.09187 0.10452 0.10614 0.11892 0.12618 0.13720 0.13902 0.14734 0.15051 0.15562 0.15931 0.16707 0.17405 0.17965 0.18718 0.19751 0.20141 0.20436 0.20504 0.21482 0.22287 0.22736 0.23484 0.23870 0.24712 0.24951 0.25698 0.25988 0.26652 0.26877 0.27522 0.27800 0.28365 0.28467 0.28839 0.29406 0.30010 0.30659 0.32483 0.34319 0.36985 0.40882 0.43421 0.44431 0.46343 0.47448 0.50294 0.50624 0.51581 0.52834 0.53884 0.54151 0.54753 0.56429 0.56764 0.58217 0.58599 0.60305 0.61181 0.61665 0.63247 0.64504 0.65701 0.66744 0.67454 0.68748 0.91218 0.91877 0.94469 0.95065 0.96088 0.98003 0.98416 1.00277 1.01585 1.02121 1.02393 1.03023 1.04286 1.05111 1.05950 1.06955 1.07562 1.08451 1.08897 1.09629 1.09992 1.10698 1.11499 1.12057 1.12844 1.14612 1.17111 1.23035 1.24775 1.26040 1.26409 1.27782 1.28334 1.28875 1.31623 1.31777 1.33507 1.33976 1.34858 1.35828 1.37686 1.38771 1.39707 1.41732 1.42156 1.44776 1.45907 1.46748 1.47763 1.48536 1.50559 1.53504 1.54542 1.55384 1.58497 1.59764 1.62380 1.63914 1.65136 1.65835 1.66949 1.70641 1.70886 1.71618 1.73594 1.75598 1.76791 1.77313 1.78530 1.81005 1.84992 1.86713 2.02321 2.03003 2.04076 2.04308 2.05945 2.11482 2.19965 2.22643 2.25510 2.29167 2.32327 2.32833 2.33618 2.36129 2.40487 2.41300 2.44442 2.46748 2.54035 2.54594 2.56982 2.59676 2.60215 2.64356 2.68495 2.69693 2.70593 2.72697 2.73769 2.74819 2.76213 2.77536 2.81629 2.82765 2.85820 2.88759 3.06696 3.07495 3.07867 3.08171 3.09499 3.10159 3.11020 3.11264 3.12358 3.13277 3.14103 3.14631 3.15956 3.16243 3.16719 3.18479 3.19072 3.21439 3.29509 3.30315 3.31201 3.31740 3.33327 3.34191 3.35411 3.36278 3.38764 3.67386 3.69446 3.70064 3.71759 3.72203 3.73319 3.73845 3.76323 3.78015 3.89343 3.89984 3.91438 3.92174 3.92498 3.94490 3.95182 3.96057 3.98259 4.99065 4.99999 5.01210 5.01650 5.02962 5.03729 5.04090 5.05286 5.09212 5.35236 5.38314 5.39992 5.40866 5.43030 5.43969 5.45684 5.48924 5.51970 5.63351 5.65772 5.66332 5.67681 5.68453 5.69771 5.72972 5.73817 5.76472 49.87302 49.89070 49.90532 49.91601 49.92073 49.92569 49.94455 49.95700 49.97716 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 -0.762265 0.401230 0.353778 0.298734 0.317310 0.403410 -0.662767 0.306292 -0.760031 0.358655 0.366769 0.385715 -0.741066 0.411997 -0.706804 0.406916 -0.853112 0.459223 -0.774130 0.389549 0.404680 -0.717297 0.358674 0.359541 -0.688846 0.377539 0.306308 -0.00000 -2.0162 -1.4027 -2.2237 3.3132 -76.1956 -73.1814 -44.5214 -6.1501 -3.3404 13.0196 -11.5628 -8.5486 20.1114 -6.1501 -3.3404 13.0196 -45.0648 -18.1999 26.4033 5.2553 4.7616 -20.7485 6.4036 -7.7594 -27.7922 -20.9054 -1720.3900 -982.8493 -410.7225 -57.6788 -76.4765 -82.5880 82.0716 20.4214 49.4947 -447.4837 -241.1115 -196.4554 71.6253 -47.9373 -5.6515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF105 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3261696 RMSD=9.915e-10 PG=C01 [X(H18O9)] 0 1.6068278562 0.0772956969 1.9850408583 0 1.6307948845 -0.5307064964 1.2075058398 0 2.3213316814 -0.198258219 2.5719493144 0 -1.0548156009 -3.1294690047 1.0866730346 0 -2.8551315467 -1.9780396717 -2.0541362149 0 -0.8045346866 0.7308069613 -1.1337171661 0 1.3826331927 -1.4524329172 -0.2592871471 0 0.8089361225 -2.1874552562 -0.0060094122 0 -1.2770525821 1.8801453925 0.1946528349 0 -1.8650323201 2.6359344654 0.0768101587 0 0.8004825081 -0.8683040665 -0.7941134773 0 -0.3722535513 2.2461230467 0.3494473225 0 -1.9247375032 -2.1245710308 -1.8442995505 0 -1.8991004803 -2.283403662 -0.8717685519 0 -1.7669016855 -2.5145751368 0.8711008902 0 -1.5296399328 -1.6707474259 1.3256615768 0 -0.3672879583 0.1340820057 -1.7754665523 0 -0.9767593669 -0.6288946395 -1.8965798797 0 1.3632143878 2.4858261364 0.5634358169 0 1.5410242109 1.7053150717 1.1266100157 0 1.6686423272 2.2163570148 -0.3281411893 0 -1.1919787684 -0.1417633979 2.1339973132 0 -0.2219375459 -0.1039056733 2.2491923028 0 -1.3698639555 0.5707999934 1.487863454 0 2.010746548 1.5797623039 -2.0282787776 0 1.2390964886 0.9830379445 -2.0846226171 0 2.7753464394 0.9928501956 -1.9762881162 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6068,.0773,1.985;1.6308,-.5307,1.2075;2.3213,-.1983,2.5719;-1.0548,-3.1295,1.0867;-2.8551,-1.978,-2.0541;-.8045,.7308,-1.1337;1.3826,-1.4524,-.2593;.8089,-2.1875,-.006;-1.2771,1.8801,.1947;-1.865,2.6359,.0768;.8005,-.8683,-.7941;-.3723,2.2461,.3494;-1.9247,-2.1246,-1.8443;-1.8991,-2.2834,-.8718;-1.7669,-2.5146,.8711;-1.5296,-1.6707,1.3257;-.3673,.1341,-1.7755;-.9768,-.6289,-1.8966;1.3632,2.4858,.5634;1.541,1.7053,1.1266;1.6686,2.2164,-.3281;-1.192,-.1418,2.134;-.2219,-.1039,2.2492;-1.3699,.5708,1.4879;2.0107,1.5798,-2.0283;1.2391,.983,-2.0846;2.7753,.9929,-1.9763; 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 CONF105 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 45 607.1705621297 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) -0.0263231377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987321 0.000000 0.964835 1.564950 0.000000 4.263185 3.739074 4.711307 0.000000 6.359909 5.732069 7.166872 3.798896 0.000000 3.996048 3.606047 4.936210 4.460326 3.519939 0.000000 2.725315 1.750042 3.235739 3.250418 4.632105 3.211677 0.000000 3.119296 2.211987 3.590281 2.356887 4.202865 3.520123 0.966197 0.000000 3.843504 3.910710 4.787449 5.093263 4.736346 1.819016 4.287898 4.575695 0.000000 4.716120 4.850453 5.637731 5.908989 5.177836 2.493901 5.232116 5.515619 0.964792 0.000000 3.044347 2.193142 3.753974 3.477406 4.022771 2.290975 0.982927 1.536665 3.584381 4.488114 0.000000 3.360914 3.529766 4.262618 5.468673 5.457605 2.163984 4.138780 4.601975 0.988212 1.566739 3.518906 0.000000 5.655442 4.949316 6.422074 3.218258 0.964954 3.148486 3.728637 3.294880 4.540328 5.133872 3.179296 5.130857 0.000000 5.101548 4.455950 5.832587 2.294371 1.550882 3.217477 3.440265 2.844681 4.342734 5.010075 3.048981 4.933482 0.985749 0.000000 4.397807 3.948828 4.997185 0.965211 3.166880 3.934203 3.510768 2.740670 4.473377 5.212320 3.474854 4.988127 2.747802 1.763097 0.000000 3.650735 3.361845 4.307138 1.552560 3.643404 3.513088 3.322809 2.740305 3.735214 4.496624 3.250666 4.199335 3.226563 2.310963 0.987403 0.000000 4.247561 3.651356 5.122416 4.394918 3.275375 0.979340 2.806787 3.147065 2.785279 3.454480 1.825245 2.995997 2.744431 3.001226 3.997327 3.771666 0.000000 4.715995 4.055161 5.570512 3.893426 2.318038 1.568569 2.987587 3.031844 3.280048 3.916938 2.105074 3.698080 1.771565 2.153683 3.440955 3.431323 0.984001 0.000000 2.807370 3.096110 3.486606 6.136138 6.676243 3.264898 4.023324 4.740364 2.733836 3.268167 3.661939 1.764964 6.153339 5.953828 5.907309 5.121201 3.741097 4.607455 0.000000 1.841652 2.239285 2.514255 5.487724 6.558234 3.400058 3.452126 4.119762 2.973326 3.683660 3.295618 2.134733 5.958677 5.633636 5.367973 4.567975 3.812149 4.574653 0.978764 0.000000 3.151224 3.147380 3.829738 6.164153 6.405978 2.995399 3.680565 4.498492 3.010560 3.581464 3.238204 2.150644 5.835647 5.768203 5.968489 5.298458 3.252020 4.189702 0.980209 1.547175 0.000000 2.811315 2.996283 3.540952 3.168925 4.866051 3.404328 3.751572 3.573254 2.802929 3.521452 3.615466 3.091694 4.505031 3.757828 2.748760 1.762162 4.005011 4.065608 3.987468 3.449034 4.450394 0.000000 1.856608 2.167922 2.565403 3.346516 5.381889 3.532738 3.268890 3.238798 3.044808 3.863383 3.300206 3.025601 4.872298 4.159746 3.177637 2.240087 4.034308 4.246504 3.472923 2.764327 3.949754 0.977590 0.000000 3.058010 3.208718 3.923215 3.735264 4.609595 2.686612 3.836958 3.819267 1.842659 2.549714 3.462491 2.257859 4.321599 3.740913 3.171368 2.253081 3.441686 3.612237 3.462890 3.144980 3.903620 0.978202 1.533814 0.000000 4.304334 3.881848 4.941651 6.424753 6.027885 3.073560 3.566240 4.441379 3.980110 4.535258 2.996820 3.431663 5.407769 5.616803 6.280177 5.860808 2.794451 3.717620 2.820857 3.192135 1.847365 5.526811 5.110418 4.980943 0.000000 4.185422 3.644579 4.924465 5.677311 5.052882 2.268098 3.046961 3.815455 3.511539 4.127890 2.298970 3.180649 4.441265 4.689236 5.477739 5.132106 1.843034 2.746580 3.047292 3.305278 2.188792 4.997205 4.700853 4.442890 0.977087 0.000000 4.230343 3.710494 4.723487 6.406667 6.366673 3.687023 3.296536 4.226477 4.682117 5.333672 2.959986 4.109395 5.641500 5.814143 6.406378 6.044049 3.264041 4.088362 3.267000 3.414547 2.331984 5.824214 5.295401 5.418601 0.965288 1.540096 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:1.1168,-1.972,-1.221;.6549,-1.1926,-1.6134;1.3582,-2.5478,-1.9566;-3.0567,-1.1035,-1.1697;-3.3222,2.0078,.9938;.0796,1.1097,1.1018;-.2269,.273,-1.9838;-1.1573,.0134,-2.0062;.682,-.2285,2.1766;.8962,-.1212,3.1111;-.1451,.7977,-1.1567;1.5381,-.3711,1.704;-2.847,1.8118,.1771;-2.9472,.8402,.0444;-3.0308,-.8999,-.2266;-2.2234,-1.3533,.1162;-.1117,1.7594,.3943;-1.089,1.8737,.3869;2.821,-.5607,.5067;2.3318,-1.1191,-.1312;2.7985,.336,.1113;-.8188,-2.1609,.8091;-.1763,-2.2621,.0793;-.383,-1.5193,1.4052;2.5088,2.0426,-.5338;1.5585,2.0894,-.3114;2.5367,2.0033,-1.4979; 0.8675232 0.6113887 0.5194246 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= 1.12D-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 -688.333247999452 -688.350507681103 -0.017259681651 -688.350583128884 -0.000075447781 -688.350596869801 -0.000013740917 -688.350604389858 -0.000007520057 -688.350604449489 -0.000000059630 -688.350604460405 -0.000000010916 -688.350604460763 -0.000000000358 -688.350604461 8 6.858887378546e+02 -2.841287115071e+03 8.598938310645e+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. PT1135S Fri Sep 30 13:19:03 2022 -19.12837 -19.12783 -19.12590 -19.12564 -19.12260 -19.12247 -19.11682 -19.11500 -19.11400 -1.02746 -1.01807 -1.01666 -1.01518 -1.01061 -1.00494 -0.99890 -0.99306 -0.99133 -0.54596 -0.54105 -0.53629 -0.53170 -0.53026 -0.52752 -0.52154 -0.51940 -0.51728 -0.43674 -0.42789 -0.41957 -0.40946 -0.40280 -0.39728 -0.38663 -0.38386 -0.37188 -0.32968 -0.32912 -0.32640 -0.32502 -0.32213 -0.32103 -0.31855 -0.31714 -0.31528 0.00073 0.03580 0.04387 0.04784 0.06876 0.08190 0.09057 0.10358 0.10474 0.11781 0.12535 0.13589 0.13767 0.14585 0.14907 0.15339 0.15770 0.16571 0.17189 0.17738 0.18474 0.19433 0.19733 0.20151 0.20217 0.21156 0.21753 0.22260 0.23150 0.23336 0.24241 0.24667 0.25364 0.25623 0.26263 0.26463 0.27212 0.27550 0.27716 0.28130 0.28392 0.28909 0.29555 0.30088 0.31611 0.33085 0.35593 0.38589 0.41847 0.42448 0.44008 0.46244 0.46924 0.48211 0.48911 0.50268 0.50604 0.51449 0.51703 0.52514 0.52854 0.53915 0.55237 0.55431 0.56401 0.56765 0.57623 0.58265 0.58797 0.59875 0.60494 0.61253 0.62258 0.63572 0.64368 0.65549 0.66780 0.68238 0.68610 0.70146 0.70668 0.71455 0.72967 0.73565 0.74559 0.76423 0.77705 0.78990 0.79824 0.81597 0.82420 0.83012 0.84382 0.84887 0.85658 0.86373 0.86996 0.87699 0.87922 0.89398 0.89932 0.90633 0.91488 0.91898 0.92878 0.93146 0.94356 0.94632 0.96391 0.96440 0.97894 0.98246 0.99084 0.99826 1.00243 1.01191 1.01910 1.02223 1.03266 1.04316 1.04998 1.06506 1.06873 1.07091 1.07905 1.08534 1.08924 1.09083 1.10418 1.10781 1.12172 1.12488 1.14158 1.15185 1.16307 1.16667 1.17628 1.18687 1.19203 1.20859 1.21100 1.22563 1.23485 1.25005 1.25932 1.26637 1.27425 1.28228 1.31260 1.31417 1.32194 1.33406 1.34634 1.35648 1.36329 1.37433 1.39115 1.40402 1.42037 1.42598 1.44650 1.45734 1.46717 1.48711 1.50738 1.51518 1.52327 1.53276 1.54431 1.54573 1.55855 1.56660 1.57471 1.58664 1.59549 1.61466 1.63117 1.64968 1.65612 1.66160 1.66694 1.71054 1.71834 1.74828 1.77920 1.82368 1.84650 1.85674 1.87356 1.89912 1.93560 1.95601 2.02219 2.03214 2.08316 2.12855 2.18317 2.19302 2.20603 2.21034 2.22845 2.24818 2.27013 2.28900 2.30766 2.35440 2.39189 2.67895 2.70175 2.72204 2.72700 2.73678 2.75528 2.75875 2.77589 2.78881 2.80297 2.83243 2.85029 2.86900 2.88390 2.92679 2.96074 2.99067 3.06583 3.09836 3.12813 3.14653 3.16113 3.17024 3.17634 3.17772 3.18549 3.19787 3.22599 3.24589 3.25935 3.27775 3.29224 3.30969 3.32505 3.33255 3.33569 3.34713 3.36490 3.37172 3.38048 3.39756 3.40934 3.42785 3.44313 3.44485 3.45515 3.46487 3.47284 3.48566 3.49118 3.49629 3.50605 3.50803 3.52102 3.54309 3.55572 3.56016 3.56215 3.58909 3.60580 3.61537 3.62592 3.68125 3.78918 3.79951 3.83551 3.83974 3.85458 3.90016 3.93325 3.94380 4.00338 4.01630 4.03260 4.04707 4.05556 4.06801 4.10125 4.12007 4.12915 4.13981 4.15634 4.16556 4.18116 4.20083 4.22376 4.22897 4.24765 4.26284 4.30041 4.31334 4.34209 4.34535 4.35712 4.37446 4.38023 4.39925 4.40905 4.44205 4.62676 4.63813 4.64977 4.65244 4.66941 4.69640 4.74935 4.75755 4.76824 4.83274 4.84074 4.85932 4.86750 4.88201 4.89096 4.89888 4.92510 4.98894 5.01654 5.03563 5.04732 5.05155 5.05359 5.05697 5.10742 5.14773 5.15034 5.15281 5.16143 5.18048 5.19267 5.20700 5.22505 5.23826 5.25248 5.26753 5.28150 5.28416 5.28659 5.29007 5.29850 5.30593 5.31629 5.33885 5.35699 5.36173 5.36759 5.37777 5.39184 5.39660 5.40568 5.41965 5.43123 5.43592 5.43772 5.44567 5.45206 5.45992 5.47471 5.48083 5.49938 5.52481 5.56227 5.57219 5.57750 5.58561 5.59053 5.59265 5.59702 5.60057 5.61393 5.62272 5.64830 5.65297 5.68680 5.70244 5.70814 5.72329 5.74092 5.75709 5.76501 5.79317 5.81145 5.82527 5.85060 5.87259 5.91701 5.93106 5.95397 5.98866 6.94148 6.94651 6.94980 6.97147 6.98099 6.98263 6.99964 7.00920 7.02103 7.03019 7.03506 7.04999 7.05394 7.07586 7.08767 7.11057 7.13081 7.17677 14.36192 14.36580 14.36872 14.37441 14.37776 14.38294 14.38881 14.39046 14.39549 14.39697 14.40169 14.40466 14.41034 14.41256 14.42645 14.42754 14.43488 14.44678 14.45514 14.46471 14.46735 14.47649 14.48878 14.49065 14.51387 14.52797 14.56754 14.65904 14.66645 14.67301 14.67432 14.67727 14.68881 14.69641 14.71197 14.73530 15.06067 15.06279 15.06543 15.06655 15.07609 15.08164 15.08305 15.09088 15.12253 50.00853 50.01419 50.02175 50.03373 50.04279 50.05347 50.07555 50.09358 50.11337 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 -0.747735 0.453871 0.312174 0.278427 0.293897 0.410078 -0.738095 0.291356 -0.747104 0.317531 0.449887 0.438885 -0.804941 0.493688 -0.747822 0.476562 -0.875538 0.479877 -0.849647 0.412665 0.434113 -0.779889 0.375055 0.381204 -0.689634 0.397612 0.283525 -0.00000 -1.9054 -1.3409 -2.0955 3.1336 -74.7971 -72.0657 -44.3396 -5.9472 -3.1633 12.6004 -11.0630 -8.3315 19.3945 -5.9472 -3.1633 12.6004 -42.8981 -17.7085 25.7568 5.3324 5.1435 -19.5483 6.2070 -7.6916 -27.0080 -19.9943 -1695.4420 -971.4530 -407.9175 -54.0241 -72.3626 -81.6780 80.6072 19.7578 47.9195 -439.5364 -240.7547 -196.4700 69.0742 -47.3514 -5.4491 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF105 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3506045 RMSD=7.866e-09 Dipole=0.158491,-1.1003853,0.5329076 Quadrupole=7.4036382,-1.5175778,-5.8860604,-10.5444053,10.2821524,-2.6501518 PG=C01 [X(H18O9)] 0 1.6068278562 0.0772956969 1.9850408583 0 1.6307948845 -0.5307064964 1.2075058398 0 2.3213316814 -0.198258219 2.5719493144 0 -1.0548156009 -3.1294690047 1.0866730346 0 -2.8551315467 -1.9780396717 -2.0541362149 0 -0.8045346866 0.7308069613 -1.1337171661 0 1.3826331927 -1.4524329172 -0.2592871471 0 0.8089361225 -2.1874552562 -0.0060094122 0 -1.2770525821 1.8801453925 0.1946528349 0 -1.8650323201 2.6359344654 0.0768101587 0 0.8004825081 -0.8683040665 -0.7941134773 0 -0.3722535513 2.2461230467 0.3494473225 0 -1.9247375032 -2.1245710308 -1.8442995505 0 -1.8991004803 -2.283403662 -0.8717685519 0 -1.7669016855 -2.5145751368 0.8711008902 0 -1.5296399328 -1.6707474259 1.3256615768 0 -0.3672879583 0.1340820057 -1.7754665523 0 -0.9767593669 -0.6288946395 -1.8965798797 0 1.3632143878 2.4858261364 0.5634358169 0 1.5410242109 1.7053150717 1.1266100157 0 1.6686423272 2.2163570148 -0.3281411893 0 -1.1919787684 -0.1417633979 2.1339973132 0 -0.2219375459 -0.1039056733 2.2491923028 0 -1.3698639555 0.5707999934 1.487863454 0 2.010746548 1.5797623039 -2.0282787776 0 1.2390964886 0.9830379445 -2.0846226171 0 2.7753464394 0.9928501956 -1.9762881162