Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF7 gas 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 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:.0864,1.237,-3.0706;-.6879,1.1437,-3.6274;.315,.3311,-2.7796;-1.5822,1.3898,.0261;-1.8898,-.9723,-.038;1.6736,-1.5167,.6999;1.5343,1.5078,1.0994;.8766,1.1617,1.7661;-.5427,2.3619,-.6643;.2669,2.2684,-.1366;2.1501,2.063,1.581;-.3091,2.0507,-1.5646;-1.5233,-1.8543,-.2382;-.9285,-1.7197,-.994;-2.1626,.7454,.5349;-3.0339,1.1411,.5897;2.1505,-.9985,.0296;2.1009,-.079,.3524;.6109,-1.2431,-2.0478;1.25,-1.1293,-1.2812;1.0052,-1.901,-2.624;.1899,-2.1452,1.722;-.5022,-2.1251,1.0026;.1145,-2.9929,2.1626;-.3011,.4586,2.6534;-1.0918,.6113,2.1075;-.1305,-.4946,2.5578; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211441/Gau-4184.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211441/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF7/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 12 19 9 15 13 15 17 22 8 10 11 18 25 10 12 14 23 19 16 26 18 20 20 21 23 24 27 26 27 0.9582 0.9786 1.7568 1.761 1.5819 1.0055 0.9758 1.8312 0.9722 1.9082 0.9984 1.9268 0.9588 1.8432 1.6336 0.9709 0.9808 0.9712 1.6296 1.9255 0.9586 1.9072 0.9758 1.5957 1.0046 0.9593 0.9985 0.9584 1.8776 0.9729 0.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 17 8 8 8 10 10 11 4 4 10 7 5 5 14 13 4 4 4 5 5 16 6 6 18 7 3 3 3 14 14 20 6 6 6 23 23 24 8 8 26 15 22 1 1 1 6 7 7 7 7 7 7 9 9 9 10 13 13 13 14 15 15 15 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 12 12 22 10 11 18 11 18 18 10 12 12 9 14 23 23 19 5 16 26 16 26 26 18 20 20 17 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 105.7491 111.1779 103.0897 157.859 97.5806 106.7669 100.0565 121.0704 106.3809 120.3074 104.5703 111.2318 105.6494 159.2545 105.3367 103.2578 103.4037 161.7862 110.9104 106.8029 97.944 122.7192 96.2243 119.4854 104.4256 104.2315 108.68 163.9502 108.3243 108.8333 115.6277 96.8351 119.1809 105.9311 98.4182 126.7855 94.6793 107.125 100.6473 124.0218 102.3259 103.9926 103.9521 158.4364 159.1965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 13 7 1 17 13 1 9 13 7 1 17 13 3 4 5 8 12 20 23 3 4 5 8 12 20 23 19 15 15 25 9 19 22 19 15 15 25 9 19 22 4 6 1 4 5 4 7 4 6 1 4 5 4 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.0468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0174 177.2987 173.2316 171.4062 177.1118 170.5583 180.4303 176.209 194.517 173.482 177.0015 184.8227 181.1045 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 3 3 2 2 2 12 12 12 10 10 11 11 18 18 10 10 10 12 12 12 14 14 14 23 23 23 22 22 17 17 17 8 11 18 8 10 11 4 12 5 23 5 5 5 14 14 14 13 13 13 4 5 16 6 20 6 6 6 18 18 18 6 23 24 8 27 8 26 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 7 7 7 7 9 9 13 13 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 17 17 22 22 22 25 25 25 25 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 22 22 22 10 10 10 18 18 18 10 10 14 14 22 22 22 22 22 22 19 19 19 26 26 26 18 18 19 19 19 19 19 19 27 27 27 26 26 27 27 4 10 4 10 14 20 21 14 20 21 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 23 24 27 9 9 9 17 17 17 7 7 19 19 6 24 27 6 24 27 3 20 21 25 25 25 7 7 3 14 21 3 14 21 25 25 25 15 15 22 22 60.4076 170.6486 -51.0219 59.2191 -62.1508 -164.973 74.9461 52.8994 -49.9228 -170.0036 8.9315 115.6938 135.2885 -117.9491 -98.1249 8.6374 -82.6195 139.1121 15.649 30.0483 -108.2201 128.3168 -8.8433 121.6936 -107.9377 96.1942 -133.2689 -2.9002 67.9268 -46.0533 35.6176 154.455 -65.8908 -38.0869 -152.9187 64.7826 28.1196 -72.9371 144.4164 18.2499 -99.2273 78.0487 -29.9995 -95.3081 131.6552 -0.0684 13.0153 -120.0214 108.255 -98.8607 13.6088 126.1636 -54.1849 58.0077 -168.6546 -38.0617 72.7273 131.4955 20.5158 -101.5617 21.4473 -89.5324 148.3901 53.6295 -45.8589 -165.0948 40.7827 -67.2351 -51.9319 54.842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 617.1788710126 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00249 0.00371 0.00529 0.00619 0.00705 0.00860 0.00943 0.01164 0.01245 0.01414 0.01591 0.02077 0.02298 0.02688 0.02859 0.03094 0.03223 0.03432 0.03711 0.03966 0.04157 0.04416 0.04515 0.04686 0.04823 0.05071 0.05179 0.05268 0.05539 0.05594 0.05663 0.05928 0.06121 0.06210 0.06546 0.06823 0.07043 0.07205 0.07327 0.07623 0.07634 0.07982 0.08241 0.08329 0.08667 0.09047 0.09467 0.09582 0.10215 0.11187 0.11825 0.12908 0.13888 0.15078 0.15996 0.17070 0.39822 0.41500 0.42943 0.45468 0.45681 0.48230 0.48508 0.49140 0.49936 0.50324 0.51825 0.52025 0.53579 0.55658 0.55762 0.55809 0.55853 0.60750 -2.05418322e-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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.81593 1.85174 3.38891 3.38987 3.08215 1.89418 1.84700 3.49313 1.84207 3.58483 1.88415 3.58645 1.81755 3.53722 3.16329 1.84094 1.85029 1.84031 3.15245 3.62696 1.81734 3.57861 1.84528 3.10594 1.89205 1.81838 1.88508 1.81684 3.57194 1.84363 1.84206 1.86430 2.13911 1.85884 2.77664 1.72589 1.87243 1.71944 2.14569 1.75977 2.15138 1.87714 1.97635 1.85633 2.78505 1.84943 1.86196 1.86771 2.81190 1.88038 1.86909 1.71412 2.15545 1.63603 2.15079 1.83174 1.86522 1.98353 2.85207 1.83915 1.87957 2.05751 1.65863 2.12013 1.85531 1.69455 2.25250 1.59513 1.87810 1.73727 2.19548 1.83583 1.87462 1.82274 2.78055 2.77421 2.96421 3.00162 3.13070 2.98434 2.98464 3.05322 2.91616 3.26038 3.08968 3.39801 2.97869 3.07379 3.23779 3.15975 1.23915 -3.04376 -0.87186 1.12841 -1.41601 -3.14124 1.05106 0.87656 -0.84867 -2.93956 0.08320 1.98131 2.34721 -2.03787 -1.68136 0.21675 -1.44250 2.45148 0.21392 0.57360 -1.81560 2.23002 -0.20710 2.03482 -1.92288 1.71679 -2.32448 0.00101 1.39033 -0.72126 0.45565 2.54256 -1.28604 -0.47359 -2.52191 1.28075 0.44329 -1.31630 2.48926 0.19715 -1.92531 1.56624 -0.41582 -1.62052 2.30474 -0.02393 0.31424 -2.04369 1.91083 -1.89221 0.02615 1.99139 -0.79554 1.09877 -2.83258 -0.65664 1.37513 2.29615 0.43902 -1.72015 0.31216 -1.54496 2.57905 0.89262 -0.80784 -2.90142 0.64329 -1.32811 -0.95036 0.99318 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00042 0.00019 0.00012 -0.00001 -0.00005 0.00098 0.00003 -0.00027 -0.00002 0.00055 0.00000 0.00081 -0.00000 -0.00001 0.00005 0.00000 -0.00013 0.00039 0.00001 0.00028 -0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 0.00015 -0.00002 -0.00004 -0.00001 0.00008 -0.00005 0.00025 0.00006 0.00019 0.00027 -0.00037 0.00007 -0.00006 0.00009 0.00011 -0.00018 0.00016 0.00008 -0.00020 -0.00000 0.00026 -0.00013 0.00006 0.00003 0.00023 -0.00020 -0.00005 0.00019 0.00022 -0.00031 -0.00019 -0.00026 -0.00041 0.00049 0.00010 -0.00007 0.00001 0.00003 -0.00021 -0.00004 0.00003 0.00008 0.00014 0.00011 0.00029 0.00030 0.00009 -0.00013 0.00047 -0.00036 0.00002 -0.00038 0.00010 -0.00024 -0.00008 -0.00053 -0.00006 -0.00027 -0.00057 -0.00043 0.00048 0.00019 -0.00023 -0.00024 -0.00027 -0.00028 -0.00061 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3.23843 3.16003 1.23916 -3.04378 -0.87181 1.12843 -1.41673 3.14127 1.05020 0.87594 -0.84925 -2.94032 0.08293 1.98138 2.34646 -2.03827 -1.68173 0.21673 -1.44221 2.45133 0.21402 0.57365 -1.81599 2.22988 -0.20642 2.03572 -1.92215 1.71736 -2.32368 0.00163 1.39005 -0.72114 0.45576 2.54253 -1.28617 -0.47359 -2.52203 1.28125 0.44293 -1.31688 2.48960 0.19680 -1.92575 1.56666 -0.41511 -1.62088 2.30496 -0.02422 0.31382 -2.04352 1.91049 -1.89238 0.02554 1.99081 -0.79663 1.09747 -2.83365 -0.65537 1.37647 2.29524 0.43865 -1.72015 0.31127 -1.54532 2.57906 0.89298 -0.80759 -2.90156 0.64454 -1.32733 -0.95095 0.99297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001749 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.965990e-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 R31 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 12 19 9 15 13 15 17 22 8 10 11 18 25 10 12 14 23 19 16 26 18 20 20 21 23 24 27 26 27 0.961 0.9799 1.7933 1.7938 1.631 1.0024 0.9774 1.8485 0.9748 1.897 0.997 1.8979 0.9618 1.8718 1.6739 0.9742 0.9791 0.9738 1.6682 1.9193 0.9617 1.8937 0.9765 1.6436 1.0012 0.9622 0.9975 0.9614 1.8902 0.9756 0.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 17 8 8 8 10 10 11 4 4 10 7 5 5 14 13 4 4 4 5 5 16 6 6 18 7 3 3 3 14 14 20 6 6 6 23 23 24 8 8 26 15 22 1 1 1 6 7 7 7 7 7 7 9 9 9 10 13 13 13 14 15 15 15 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 12 12 22 10 11 18 11 18 18 10 12 12 9 14 23 23 19 5 16 26 16 26 26 18 20 20 17 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 106.8168 122.5622 106.5034 159.0897 98.8865 107.2823 98.5164 122.9392 100.8273 123.265 107.5521 113.2365 106.3598 159.5715 105.9647 106.6823 107.0117 161.1099 107.7379 107.091 98.2116 123.4981 93.7374 123.2314 104.951 106.8692 113.648 163.4118 105.3755 107.6912 117.8868 95.0326 121.4746 106.3014 97.0907 129.0588 91.3943 107.6071 99.5384 125.7918 105.1854 107.408 104.4353 159.3137 158.9508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 7 1 17 13 1 9 13 7 1 17 3 4 5 8 12 20 23 3 4 5 8 12 20 19 15 15 25 9 19 22 19 15 15 25 9 19 4 6 1 4 5 4 7 4 6 1 4 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.8365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9801 179.3757 170.9899 171.0074 174.9368 167.0835 186.8058 177.0254 194.6916 170.6664 176.115 185.5119 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 3 3 2 2 2 12 12 12 10 10 11 11 18 18 10 10 10 12 12 12 14 14 14 23 23 23 22 22 17 17 17 8 11 18 8 10 11 4 12 5 23 5 5 5 14 14 14 13 13 13 4 5 16 6 20 6 6 6 18 18 18 6 23 24 8 27 8 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 7 7 7 7 9 9 13 13 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 17 17 22 22 22 25 25 25 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 22 22 22 10 10 10 18 18 18 10 10 14 14 22 22 22 22 22 22 19 19 19 26 26 26 18 18 19 19 19 19 19 19 27 27 27 26 26 27 4 10 4 10 14 20 21 14 20 21 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 23 24 27 9 9 9 17 17 17 7 7 19 19 6 24 27 6 24 27 3 20 21 25 25 25 7 7 3 14 21 3 14 21 25 25 25 15 15 22 70.9983 -174.3946 -49.9538 64.6533 -81.1313 180.0203 60.2212 50.2233 -48.6251 -168.4242 4.7671 113.5207 134.485 -116.7613 -96.3346 12.4191 -82.6494 140.4594 12.2568 32.8647 -104.0265 127.771 -11.8661 116.5865 -110.1728 98.3648 -133.1827 0.0581 79.66 -41.325 26.107 145.6778 -73.6844 -27.1346 -144.495 73.3815 25.3984 -75.4184 142.6239 11.2958 -110.3121 89.7392 -23.8245 -92.8491 132.0519 -1.3708 18.0045 -117.0945 109.4827 -108.4155 1.4981 114.0982 -45.5812 62.9548 -162.295 -37.6225 78.7893 131.5598 25.1542 -98.5572 17.8857 -88.5199 147.7686 51.1434 -46.2855 -166.2389 36.8577 -76.095 -54.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262529658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.6637105 0.5826206 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= 3.01D-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 7.40015254e-02 5.58554962e-01 -4.08377926e-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 0.001022691 0.003209243 0.001465784 -0.002323283 -0.000310310 -0.003261920 0.000158012 -0.003017020 -0.000039164 -0.000960594 0.001122421 -0.000388019 -0.001437245 0.002389286 -0.000267829 -0.000932070 -0.001342815 0.002775123 -0.000936502 -0.000361601 -0.003330701 0.000091017 0.000501683 0.001884459 -0.000753498 0.000816334 0.000094691 0.003324645 0.000182076 0.001322305 0.002328956 0.002127105 0.001367023 0.001029011 0.000520204 -0.001400097 0.000005044 -0.001355617 0.001295609 0.001174821 0.000724376 -0.003287939 0.001216709 -0.002880418 0.002044069 -0.003225140 0.001175126 0.000078313 0.000562590 -0.000180494 -0.001178423 0.000637652 0.002233843 0.001170515 -0.002594531 0.000842841 0.000582744 0.001090962 -0.000626770 -0.000388131 0.001223061 -0.002203464 -0.002300430 0.002690615 0.002628779 0.000411698 -0.001444686 -0.001516983 -0.000347896 -0.000078794 -0.002897852 0.001770934 0.000917786 0.001270146 0.000561286 -0.002908440 -0.000157173 -0.001078171 0.000121210 -0.002892945 0.000444166 0.003330701 0.001675576 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.291226559240 -688.291228353900 -0.000001794660 -688.291228356631 -0.000000002731 -688.291228376262 -0.000000019630 -688.291228377148 -0.000000000886 -688.291228377195 -0.000000000047 -688.291228377234 -0.000000000040 -688.291228377 7 6.860742145704e+02 -2.853853899525e+03 8.667117275195e+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) PT5966.700S Fri Sep 30 00:32:22 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 -0.651784 0.257870 0.384636 0.419530 0.363650 0.337170 -0.760769 0.402188 -0.681899 0.327991 0.297831 0.410302 -0.648305 0.343601 -0.782162 0.297820 -0.638873 0.365897 -0.760410 0.423502 0.289636 -0.780758 0.410653 0.305614 -0.611330 0.331285 0.347115 -0.00000 -19.14157 -19.13800 -19.13664 -19.13431 -19.12835 -19.11990 -19.11795 -19.11713 -19.11077 -1.03743 -1.03056 -1.02676 -1.02410 -1.01671 -1.00641 -1.00473 -0.99922 -0.99308 -0.55747 -0.55620 -0.55287 -0.54984 -0.54398 -0.53189 -0.52898 -0.52731 -0.52508 -0.45078 -0.43869 -0.42032 -0.41736 -0.40683 -0.39228 -0.38741 -0.38078 -0.35963 -0.34067 -0.33558 -0.33375 -0.33271 -0.32522 -0.32150 -0.31683 -0.31574 -0.31024 -0.00629 0.02236 0.02939 0.03344 0.04867 0.08526 0.08755 0.09419 0.09722 0.10402 0.11214 0.12494 0.13363 0.14042 0.14740 0.15077 0.15691 0.16268 0.16657 0.17582 0.18192 0.19318 0.20372 0.20978 0.21272 0.21563 0.22975 0.23146 0.23437 0.24372 0.24611 0.25161 0.25610 0.25904 0.26256 0.26669 0.27223 0.27511 0.28344 0.28517 0.29055 0.29633 0.30507 0.30899 0.31132 0.32667 0.32993 0.40520 0.42999 0.43871 0.44694 0.45069 0.46513 0.48425 0.49751 0.51602 0.52777 0.54975 0.55238 0.55489 0.56410 0.57133 0.58028 0.59342 0.60020 0.60727 0.61603 0.62581 0.64374 0.65092 0.65847 0.67148 0.92150 0.92921 0.93829 0.95412 0.96216 0.97066 0.98945 1.00023 1.00326 1.01141 1.02193 1.02967 1.03560 1.04270 1.04971 1.05136 1.05657 1.06722 1.06957 1.07900 1.08365 1.09436 1.10683 1.11503 1.11886 1.12718 1.16860 1.21485 1.24284 1.26071 1.26416 1.28086 1.28359 1.29526 1.30437 1.30949 1.33351 1.34066 1.34765 1.36722 1.37692 1.40033 1.41338 1.42199 1.44051 1.45039 1.45537 1.46285 1.47982 1.49646 1.50331 1.51455 1.53916 1.56468 1.56866 1.57686 1.60729 1.61976 1.62619 1.63899 1.68801 1.71582 1.72086 1.72935 1.74115 1.75890 1.77049 1.80543 1.81908 1.82479 1.83378 1.85056 2.00999 2.02394 2.02775 2.03676 2.04025 2.17250 2.21239 2.21930 2.24020 2.28541 2.30200 2.31073 2.31210 2.34006 2.37136 2.39228 2.41213 2.43266 2.47847 2.49854 2.51802 2.52258 2.53780 2.62677 2.65143 2.65879 2.67379 2.67690 2.70708 2.73792 2.75656 2.76866 2.77333 2.82124 2.84447 2.89038 3.05250 3.06466 3.07076 3.07345 3.10307 3.11229 3.11769 3.12518 3.13126 3.14285 3.14478 3.15939 3.16222 3.16937 3.19313 3.19820 3.21504 3.22423 3.28759 3.30469 3.30705 3.31210 3.32257 3.33347 3.33950 3.35660 3.36703 3.65974 3.67222 3.67995 3.69071 3.72087 3.74851 3.75619 3.76394 3.77136 3.88729 3.89665 3.90440 3.90698 3.91491 3.93076 3.93606 3.94124 3.94488 4.97538 4.99838 5.00657 5.00809 5.01899 5.02923 5.03748 5.04500 5.07056 5.37058 5.37839 5.38574 5.39883 5.42115 5.42674 5.46293 5.48505 5.50456 5.65041 5.65508 5.65863 5.67260 5.67713 5.68447 5.69245 5.71649 5.75077 49.87039 49.90280 49.90411 49.90962 49.91654 49.93393 49.94541 49.95113 49.96200 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 -0.663076 0.267805 0.375573 0.414029 0.363464 0.336102 -0.752641 0.399095 -0.686352 0.338304 0.302177 0.401296 -0.655829 0.343793 -0.771104 0.303177 -0.645242 0.364108 -0.732541 0.411047 0.288587 -0.764267 0.396863 0.311097 -0.630198 0.338662 0.346070 -0.00000 -1.34398491e-01 6.30677267e-01 -3.23970923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3416 1.6030 -0.8235 1.8342 -55.2430 -55.3455 -57.8852 -1.8940 5.2456 0.3071 0.9149 0.8124 -1.7273 -1.8940 5.2456 0.3071 -19.4538 33.7592 -2.3560 2.2672 46.9796 -21.4177 2.6647 -46.2583 6.4624 -6.6372 -1015.5611 -809.2289 -594.6264 63.8028 82.1751 -47.0972 5.8792 20.6159 3.4904 -305.1968 -295.8632 -218.1788 -8.5687 -4.6370 -24.6034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2912284 2.563E-9 1.818E-5 -1.1911742,-0.9310785,2.1222528,-1.7810045,3.0828814,1.5530725 C01 [X(H18O9)] -0.1861777 -0.5951154 -0.3632485 0.000009123 0.000012928 0.000032617 -0.000008521 0.000003211 0.000002122 -0.000002937 -0.000002077 0.000009252 -0.000000710 -0.000008151 0.000006631 0.000018245 -0.000032453 -0.000002513 -0.000025877 -0.000008121 -0.000011313 -0.000011235 -0.000015277 0.000050262 -0.000003167 0.000012374 0.000002491 -0.000008946 0.000007984 0.000016673 -0.000004776 -0.000003158 -0.000007928 0.000003232 0.000011500 -0.000025835 0.000015527 -0.000007360 -0.000045613 -0.000019716 0.000011029 -0.000014209 0.000024588 0.000005896 0.000029461 -0.000031271 0.000022258 -0.000013323 0.000003588 0.000002036 0.000013074 0.000016098 -0.000005363 0.000037201 0.000007231 -0.000007133 -0.000038872 0.000004233 -0.000021052 -0.000043392 0.000002933 0.000026483 -0.000001115 -0.000003959 -0.000009723 0.000010745 -0.000008335 0.000005025 0.000023563 -0.000006840 0.000006032 -0.000007256 0.000013746 -0.000004004 -0.000006737 0.000002098 -0.000037831 -0.000037883 0.000016556 0.000032962 0.000008379 -0.000000909 0.000001985 0.000013517 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:.0868,1.2137,-3.0961;-.5123,1.2209,-3.8474;.2562,.2736,-2.8776;-1.6386,1.4079,.0887;-1.8816,-.9326,-.029;1.6301,-1.462,.7245;1.5545,1.5904,1.1539;.9091,1.2271,1.8214;-.5076,2.3303,-.6394;.3154,2.2468,-.1249;2.1668,2.16,1.6292;-.2955,2.0355,-1.5487;-1.4969,-1.8089,-.2275;-.9384,-1.684,-1.0154;-2.2187,.7718,.6022;-3.098,1.1593,.6406;2.0752,-.9441,.0289;2.0638,-.0234,.354;.5882,-1.318,-2.1196;1.2156,-1.1656,-1.3544;.989,-2.0016,-2.6655;.2188,-2.2029,1.753;-.4777,-2.1825,1.0392;.1688,-3.0611,2.1836;-.3014,.4212,2.6505;-1.1098,.5618,2.1229;-.1228,-.5338,2.5717; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF7 gas 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:.0868,1.2137,-3.0961;-.5123,1.2209,-3.8474;.2562,.2736,-2.8776;-1.6386,1.4079,.0887;-1.8816,-.9326,-.029;1.6301,-1.462,.7245;1.5545,1.5904,1.1539;.9091,1.2271,1.8214;-.5076,2.3303,-.6394;.3154,2.2468,-.1249;2.1668,2.16,1.6292;-.2955,2.0355,-1.5487;-1.4969,-1.8089,-.2275;-.9384,-1.684,-1.0154;-2.2187,.7718,.6022;-3.098,1.1593,.6406;2.0752,-.9441,.0289;2.0638,-.0234,.354;.5882,-1.318,-2.1196;1.2156,-1.1656,-1.3544;.989,-2.0016,-2.6655;.2188,-2.2029,1.753;-.4777,-2.1825,1.0392;.1688,-3.0611,2.1836;-.3014,.4212,2.6505;-1.1098,.5618,2.1229;-.1228,-.5338,2.5717; Optimization 9Agua-solo CONF7 gas 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/gas/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 12 19 9 15 13 15 17 22 8 10 11 18 25 10 12 14 23 19 16 26 18 20 20 21 23 24 27 26 27 0.961 0.9799 1.7933 1.7938 1.631 1.0024 0.9774 1.8485 0.9748 1.897 0.997 1.8979 0.9618 1.8718 1.6739 0.9742 0.9791 0.9738 1.6682 1.9193 0.9617 1.8937 0.9765 1.6436 1.0012 0.9622 0.9975 0.9614 1.8902 0.9756 0.9748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 17 8 8 8 10 10 11 4 4 10 7 5 5 14 13 4 4 4 5 5 16 6 6 18 7 3 3 3 14 14 20 6 6 6 23 23 24 8 8 26 15 22 1 1 1 6 7 7 7 7 7 7 9 9 9 10 13 13 13 14 15 15 15 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 12 12 22 10 11 18 11 18 18 10 12 12 9 14 23 23 19 5 16 26 16 26 26 18 20 20 17 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 106.8168 122.5622 106.5034 159.0897 98.8865 107.2823 98.5164 122.9392 100.8273 123.265 107.5521 113.2365 106.3598 159.5715 105.9647 106.6823 107.0117 161.1099 107.7379 107.091 98.2116 123.4981 93.7374 123.2314 104.951 106.8692 113.648 163.4118 105.3755 107.6912 117.8868 95.0326 121.4746 106.3014 97.0907 129.0588 91.3943 107.6071 99.5384 125.7918 105.1854 107.408 104.4353 159.3137 158.9508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 13 7 1 17 13 1 9 13 7 1 17 13 3 4 5 8 12 20 23 3 4 5 8 12 20 23 19 15 15 25 9 19 22 19 15 15 25 9 19 22 4 6 1 4 5 4 7 4 6 1 4 5 4 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.8365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9801 179.3757 170.9899 171.0074 174.9368 167.0835 186.8058 177.0254 194.6916 170.6664 176.115 185.5119 181.0404 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 3 3 2 2 2 12 12 12 10 10 11 11 18 18 10 10 10 12 12 12 14 14 14 23 23 23 22 22 17 17 17 8 11 18 8 10 11 4 12 5 23 5 5 5 14 14 14 13 13 13 4 5 16 6 20 6 6 6 18 18 18 6 23 24 8 27 8 26 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 7 7 7 7 9 9 13 13 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 17 17 22 22 22 25 25 25 25 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 22 22 22 10 10 10 18 18 18 10 10 14 14 22 22 22 22 22 22 19 19 19 26 26 26 18 18 19 19 19 19 19 19 27 27 27 26 26 27 27 4 10 4 10 14 20 21 14 20 21 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 23 24 27 9 9 9 17 17 17 7 7 19 19 6 24 27 6 24 27 3 20 21 25 25 25 7 7 3 14 21 3 14 21 25 25 25 15 15 22 22 70.9983 -174.3946 -49.9538 64.6533 -81.1313 -179.9797 60.2212 50.2233 -48.6251 -168.4242 4.7671 113.5207 134.485 -116.7613 -96.3346 12.4191 -82.6494 140.4594 12.2568 32.8647 -104.0265 127.771 -11.8661 116.5865 -110.1728 98.3648 -133.1827 0.0581 79.66 -41.325 26.107 145.6778 -73.6844 -27.1346 -144.495 73.3815 25.3984 -75.4184 142.6239 11.2958 -110.3121 89.7392 -23.8245 -92.8491 132.0519 -1.3708 18.0045 -117.0945 109.4827 -108.4155 1.4981 114.0982 -45.5812 62.9548 -162.295 -37.6225 78.7893 131.5598 25.1542 -98.5572 17.8857 -88.5199 147.7686 51.1434 -46.2855 -166.2389 36.8577 -76.095 -54.4515 56.9052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00037 0.00046 0.00048 0.00064 0.00069 0.00102 0.00225 0.00253 0.00272 0.00334 0.00361 0.00378 0.00483 0.00545 0.00584 0.00631 0.00672 0.00706 0.00825 0.00850 0.00903 0.00933 0.00971 0.01025 0.01037 0.01125 0.01186 0.01280 0.01324 0.01338 0.01436 0.01487 0.01526 0.01588 0.01653 0.01681 0.01754 0.01882 0.01987 0.02135 0.02408 0.02496 0.02540 0.02593 0.02684 0.02759 0.02945 0.03129 0.03559 0.04016 0.04411 0.05264 0.05381 0.05776 0.05869 0.06552 0.32894 0.34978 0.37207 0.39659 0.39905 0.43673 0.43854 0.44906 0.46078 0.46439 0.47681 0.48299 0.48563 0.53902 0.54070 0.54096 0.54195 0.54346 Angle between quadratic step and forces= 60.11 degrees. 1 2 3 0.00107101 0.00000248 0.00000000 0.00000531 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.81593 1.85174 3.38891 3.38987 3.08215 1.89418 1.84700 3.49313 1.84207 3.58483 1.88415 3.58645 1.81755 3.53722 3.16329 1.84094 1.85029 1.84031 3.15245 3.62696 1.81734 3.57861 1.84528 3.10594 1.89205 1.81838 1.88508 1.81684 3.57194 1.84363 1.84206 1.86430 2.13911 1.85884 2.77664 1.72589 1.87243 1.71944 2.14569 1.75977 2.15138 1.87714 1.97635 1.85633 2.78505 1.84943 1.86196 1.86771 2.81190 1.88038 1.86909 1.71412 2.15545 1.63603 2.15079 1.83174 1.86522 1.98353 2.85207 1.83915 1.87957 2.05751 1.65863 2.12013 1.85531 1.69455 2.25250 1.59513 1.87810 1.73727 2.19548 1.83583 1.87462 1.82274 2.78055 2.77421 2.96421 3.00162 3.13070 2.98434 2.98464 3.05322 2.91616 3.26038 3.08968 3.39801 2.97869 3.07379 3.23779 3.15975 1.23915 -3.04376 -0.87186 1.12841 -1.41601 -3.14124 1.05106 0.87656 -0.84867 -2.93956 0.08320 1.98131 2.34721 -2.03787 -1.68136 0.21675 -1.44250 2.45148 0.21392 0.57360 -1.81560 2.23002 -0.20710 2.03482 -1.92288 1.71679 -2.32448 0.00101 1.39033 -0.72126 0.45565 2.54256 -1.28604 -0.47359 -2.52191 1.28075 0.44329 -1.31630 2.48926 0.19715 -1.92531 1.56624 -0.41582 -1.62052 2.30474 -0.02393 0.31424 -2.04369 1.91083 -1.89221 0.02615 1.99139 -0.79554 1.09877 -2.83258 -0.65664 1.37513 2.29615 0.43902 -1.72015 0.31216 -1.54496 2.57905 0.89262 -0.80784 -2.90142 0.64329 -1.32811 -0.95036 0.99318 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00178 0.00003 0.00033 -0.00005 -0.00011 0.00185 0.00007 -0.00107 -0.00005 0.00004 -0.00002 0.00151 -0.00020 0.00001 0.00014 0.00002 -0.00008 -0.00032 -0.00002 0.00049 -0.00008 0.00024 0.00002 -0.00001 0.00001 -0.00000 -0.00036 -0.00003 -0.00005 -0.00006 -0.00134 0.00110 0.00241 -0.00005 0.00042 0.00052 -0.00163 0.00025 0.00079 -0.00024 0.00037 -0.00030 0.00113 0.00018 0.00002 -0.00042 0.00231 -0.00083 0.00014 -0.00053 0.00163 -0.00009 -0.00085 0.00008 -0.00017 -0.00066 -0.00105 -0.00103 -0.00053 0.00229 -0.00057 -0.00086 0.00013 -0.00047 -0.00230 -0.00003 0.00017 0.00028 0.00228 0.00013 0.00100 0.00030 0.00070 -0.00069 -0.00021 -0.00054 -0.00020 -0.00108 0.00042 -0.00061 -0.00057 0.00009 -0.00011 0.00031 -0.00052 -0.00034 0.00083 0.00050 0.00008 -0.00017 -0.00009 -0.00033 -0.00095 0.00016 -0.00111 -0.00193 -0.00081 -0.00208 -0.00049 0.00005 -0.00236 -0.00182 -0.00072 -0.00018 0.00000 -0.00167 -0.00041 -0.00044 -0.00212 -0.00085 0.00178 0.00264 0.00241 0.00126 0.00212 0.00189 0.00090 0.00171 -0.00150 -0.00312 -0.00175 -0.00142 -0.00109 -0.00085 -0.00165 -0.00176 -0.00028 0.00138 0.00123 0.00438 0.00446 -0.00101 0.00221 -0.00111 -0.00106 0.00216 -0.00116 -0.00336 -0.00430 -0.00484 -0.00225 -0.00317 -0.00159 0.00431 0.00381 -0.00253 -0.00096 0.00041 -0.00201 -0.00045 0.00092 -0.00231 -0.00184 -0.00372 0.00265 0.00137 0.00138 0.00205 0.00002 -0.00000 -0.00178 0.00003 0.00033 -0.00005 -0.00011 0.00185 0.00007 -0.00107 -0.00005 0.00004 -0.00002 0.00151 -0.00020 0.00001 0.00013 0.00002 -0.00008 -0.00031 -0.00002 0.00049 -0.00008 0.00024 0.00002 -0.00001 0.00001 -0.00000 -0.00036 -0.00003 -0.00005 -0.00006 -0.00134 0.00110 0.00241 -0.00005 0.00042 0.00052 -0.00163 0.00025 0.00079 -0.00024 0.00037 -0.00030 0.00113 0.00018 0.00002 -0.00042 0.00231 -0.00082 0.00014 -0.00053 0.00163 -0.00009 -0.00085 0.00008 -0.00017 -0.00066 -0.00105 -0.00103 -0.00053 0.00229 -0.00057 -0.00086 0.00013 -0.00048 -0.00229 -0.00002 0.00017 0.00028 0.00228 0.00013 0.00100 0.00029 0.00070 -0.00069 -0.00021 -0.00054 -0.00020 -0.00108 0.00042 -0.00062 -0.00057 0.00009 -0.00011 0.00031 -0.00052 -0.00034 0.00083 0.00050 0.00008 -0.00017 -0.00009 -0.00033 -0.00095 0.00016 -0.00111 -0.00193 -0.00081 -0.00208 -0.00049 0.00004 -0.00236 -0.00182 -0.00071 -0.00018 0.00000 -0.00167 -0.00041 -0.00044 -0.00212 -0.00085 0.00178 0.00264 0.00241 0.00126 0.00212 0.00189 0.00090 0.00172 -0.00150 -0.00312 -0.00175 -0.00142 -0.00109 -0.00085 -0.00165 -0.00176 -0.00028 0.00138 0.00123 0.00438 0.00446 -0.00101 0.00221 -0.00111 -0.00106 0.00217 -0.00115 -0.00336 -0.00430 -0.00484 -0.00225 -0.00317 -0.00159 0.00431 0.00381 -0.00253 -0.00096 0.00041 -0.00201 -0.00045 0.00092 -0.00232 -0.00184 -0.00372 0.00265 0.00137 0.00138 0.00205 1.81595 1.85174 3.38713 3.38990 3.08248 1.89412 1.84689 3.49498 1.84214 3.58377 1.88410 3.58649 1.81752 3.53873 3.16309 1.84095 1.85043 1.84033 3.15237 3.62664 1.81732 3.57910 1.84520 3.10618 1.89207 1.81836 1.88510 1.81684 3.57158 1.84359 1.84201 1.86425 2.13777 1.85994 2.77905 1.72584 1.87285 1.71995 2.14406 1.76001 2.15217 1.87690 1.97672 1.85603 2.78618 1.84961 1.86198 1.86729 2.81421 1.87956 1.86923 1.71359 2.15708 1.63594 2.14995 1.83182 1.86505 1.98287 2.85103 1.83812 1.87904 2.05980 1.65806 2.11927 1.85544 1.69408 2.25021 1.59511 1.87827 1.73755 2.19776 1.83596 1.87563 1.82303 2.78125 2.77353 2.96399 3.00108 3.13050 2.98325 2.98506 3.05261 2.91559 3.26046 3.08956 3.39832 2.97817 3.07345 3.23862 3.16025 1.23923 -3.04393 -0.87195 1.12808 -1.41696 -3.14108 1.04995 0.87463 -0.84948 -2.94164 0.08271 1.98135 2.34485 -2.03969 -1.68207 0.21657 -1.44250 2.44981 0.21351 0.57316 -1.81772 2.22917 -0.20533 2.03746 -1.92047 1.71805 -2.32236 0.00290 1.39123 -0.71954 0.45416 2.53944 -1.28779 -0.47501 -2.52300 1.27990 0.44164 -1.31806 2.48897 0.19853 -1.92408 1.57062 -0.41136 -1.62154 2.30695 -0.02503 0.31318 -2.04152 1.90968 -1.89557 0.02185 1.98655 -0.79780 1.09560 -2.83417 -0.65233 1.37894 2.29363 0.43806 -1.71974 0.31015 -1.54541 2.57997 0.89031 -0.80968 -2.90514 0.64594 -1.32674 -0.94898 0.99523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.003868 0.001072 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.279742e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.8024858178 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) -0.0257567599 0.000000 0.960950 0.000000 0.979900 1.558359 0.000000 3.627427 4.098376 3.698135 0.000000 4.229445 4.592625 3.760259 2.355971 0.000000 4.913052 5.717512 4.227888 4.395930 3.630407 0.000000 4.512129 5.424196 4.435442 3.371036 4.423997 3.083349 0.000000 4.985852 5.844315 4.839058 3.086326 3.984504 2.992347 0.997050 0.000000 2.763259 3.394388 3.134162 1.631004 3.592587 4.561942 2.831277 3.046293 0.000000 3.154002 3.948984 3.387405 2.137181 3.865829 4.025567 1.897869 2.276101 0.974183 0.000000 5.248824 6.168649 5.245923 4.173641 5.357481 3.771555 0.961804 1.577642 3.511130 2.551875 0.000000 1.793336 2.448366 2.274787 2.208840 3.692476 4.594308 3.305335 3.669121 0.979133 1.563674 4.022122 0.000000 4.457975 4.822123 3.799164 3.235388 0.977392 3.287099 4.772345 4.382297 4.275687 4.443455 5.711566 4.238916 0.000000 3.711790 4.079271 2.954208 3.356985 1.557970 3.110220 4.652156 4.464908 4.054852 4.220987 5.604630 3.812162 0.973849 0.000000 4.380427 4.786657 4.299106 1.002356 1.848485 4.451673 3.900202 3.387726 2.626447 3.020920 4.713158 3.149881 2.805215 3.207306 0.000000 4.910092 5.179900 4.940943 1.579926 2.510774 5.406725 4.700562 4.177991 3.117626 3.663317 5.449440 3.662572 3.482412 3.935842 0.961693 0.000000 4.286669 5.138885 3.638589 4.396314 3.957233 0.974783 2.821462 3.047499 4.223674 3.647303 3.493487 4.121558 3.684282 3.274082 4.659432 5.617870 0.000000 4.164368 5.082918 3.714654 3.978238 4.066848 1.547532 1.871817 2.247349 3.624762 2.905212 2.530565 3.664097 4.025545 3.694018 4.362722 5.303288 0.976479 0.000000 2.759392 3.262233 1.793843 4.155192 3.258666 3.032387 4.484277 4.702371 4.086766 4.094039 5.351756 3.514623 2.858145 1.919303 4.433257 5.229105 2.639522 3.157835 0.000000 3.157338 3.859550 2.304763 4.105082 3.376905 2.140432 3.741937 3.988075 3.962562 3.737197 4.567874 3.545161 3.006951 2.241280 4.401798 5.290760 1.643594 2.223160 1.001231 0.000000 3.367112 3.746372 2.399686 5.110204 4.041490 3.492021 5.273551 5.528399 5.010986 4.995735 6.095052 4.381228 3.487203 2.556988 5.353326 6.133877 3.091562 3.766363 0.962245 1.571379 0.000000 5.933397 6.604692 5.251439 4.388350 3.033339 1.897011 4.066036 3.499502 5.177051 4.830813 4.779634 5.397256 2.649810 3.045055 4.014307 4.852146 2.829068 3.179912 3.989618 3.424295 4.489628 0.000000 5.380860 5.955077 4.681071 3.891249 2.162018 2.249650 4.286964 3.763065 4.814987 4.647946 5.118433 4.951959 1.668207 2.163768 3.456855 4.265280 3.011915 3.404472 3.444057 3.103315 3.988500 0.997543 0.000000 6.793842 7.427818 6.061677 5.256142 3.691974 2.611795 4.961559 4.366706 6.123277 5.790108 5.617720 6.334132 3.186887 3.654545 4.784584 5.555639 3.571939 4.020716 4.661769 4.148024 5.030757 0.961431 1.581030 0.000000 5.814034 6.550359 5.558165 3.053603 3.392625 3.314537 2.655394 1.673941 3.809351 3.378852 3.187184 4.498861 3.832214 4.275132 2.827507 3.522213 3.792763 3.326521 5.154643 4.567097 5.982863 2.821724 3.067058 3.544797 0.000000 5.393976 6.036188 5.191728 2.265640 2.731195 3.682100 3.015884 2.146962 3.334757 3.150123 3.678847 4.039237 3.360697 3.862872 1.893720 2.550906 4.098386 3.680104 4.941196 4.525778 5.822708 3.089605 3.017470 3.842401 0.975605 0.000000 5.934847 6.666031 5.521860 3.497589 3.164869 2.710344 3.055453 2.174534 4.320063 3.898226 3.658810 4.858944 3.368952 3.854285 3.158578 3.930411 3.386050 3.155939 4.809261 4.195786 5.551426 1.890189 2.278774 2.573483 0.974775 1.541470 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3326,-.0637,.0684;-4.0338,.058,-.5772;-2.806,.7627,.0743;-.3897,-1.6613,-1.3263;.3071,.4811,-2.0158;1.1577,1.4365,1.3818;.5123,-1.5303,1.9192;1.2711,-1.5517,1.2728;-1.4031,-2.0342,-.104;-.9005,-1.9607,.7272;.7559,-2.0875,2.6644;-2.1579,-1.4155,-.0255;.4178,1.4324,-1.8209;-.3711,1.6956,-1.3143;.3176,-1.3669,-1.9727;.2301,-1.9166,-2.757;.3216,1.2841,1.8591;.3104,.3261,2.0481;-1.5508,2.0413,.1597;-.8916,1.774,.8643;-1.8327,2.9349,.3787;2.3939,1.4846,-.0563;1.7243,1.5616,-.7917;3.0938,2.1198,-.2326;2.3402,-1.336,.0029;1.8054,-1.4547,-.8044;2.5925,-.3945,-.0091; 0.7984541 0.6637105 0.5826206 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= 3.01D-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 -688.291228377220 -688.291228377 1 6.860742220147e+02 -2.853853899655e+03 8.667117202048e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.97D+01 1.35D+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= 1.62D+00 2.08D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.34D-02 1.44D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.47D-05 9.36D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.03D-08 2.14D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 3.73D-11 9.01D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.15D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.203 0.116 79.046 0.684 -0.339 76.956 95.084 0.496 93.005 1.347 -0.453 92.217 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4095.600S Fri Sep 30 00:40:56 2022 -19.14157 -19.13800 -19.13664 -19.13431 -19.12835 -19.11990 -19.11795 -19.11713 -19.11077 -1.03743 -1.03056 -1.02676 -1.02410 -1.01671 -1.00641 -1.00473 -0.99922 -0.99308 -0.55747 -0.55620 -0.55287 -0.54984 -0.54398 -0.53189 -0.52898 -0.52731 -0.52508 -0.45078 -0.43869 -0.42032 -0.41736 -0.40683 -0.39228 -0.38741 -0.38078 -0.35963 -0.34067 -0.33558 -0.33375 -0.33271 -0.32522 -0.32150 -0.31683 -0.31574 -0.31024 -0.00629 0.02236 0.02939 0.03344 0.04867 0.08526 0.08755 0.09419 0.09722 0.10402 0.11214 0.12494 0.13363 0.14042 0.14740 0.15077 0.15691 0.16268 0.16657 0.17582 0.18192 0.19318 0.20372 0.20978 0.21272 0.21563 0.22975 0.23146 0.23437 0.24372 0.24611 0.25161 0.25610 0.25904 0.26256 0.26669 0.27223 0.27511 0.28344 0.28517 0.29055 0.29633 0.30507 0.30899 0.31132 0.32667 0.32993 0.40520 0.42999 0.43871 0.44694 0.45069 0.46513 0.48425 0.49751 0.51602 0.52777 0.54975 0.55238 0.55489 0.56410 0.57133 0.58028 0.59342 0.60020 0.60727 0.61603 0.62581 0.64374 0.65092 0.65847 0.67148 0.92150 0.92921 0.93829 0.95412 0.96216 0.97066 0.98945 1.00023 1.00326 1.01141 1.02193 1.02967 1.03560 1.04270 1.04971 1.05136 1.05657 1.06722 1.06957 1.07900 1.08365 1.09436 1.10683 1.11503 1.11886 1.12718 1.16860 1.21485 1.24284 1.26071 1.26416 1.28086 1.28359 1.29526 1.30437 1.30949 1.33351 1.34066 1.34765 1.36722 1.37692 1.40033 1.41338 1.42199 1.44051 1.45039 1.45537 1.46285 1.47982 1.49646 1.50331 1.51455 1.53916 1.56468 1.56866 1.57686 1.60729 1.61976 1.62619 1.63899 1.68801 1.71582 1.72086 1.72935 1.74115 1.75890 1.77049 1.80543 1.81908 1.82479 1.83378 1.85056 2.00999 2.02394 2.02775 2.03676 2.04025 2.17250 2.21239 2.21930 2.24020 2.28541 2.30200 2.31073 2.31210 2.34006 2.37136 2.39228 2.41213 2.43266 2.47847 2.49854 2.51802 2.52258 2.53780 2.62677 2.65143 2.65879 2.67379 2.67690 2.70708 2.73792 2.75656 2.76866 2.77333 2.82124 2.84447 2.89038 3.05250 3.06466 3.07076 3.07345 3.10307 3.11229 3.11769 3.12518 3.13126 3.14285 3.14478 3.15939 3.16222 3.16937 3.19312 3.19820 3.21504 3.22423 3.28759 3.30469 3.30705 3.31210 3.32257 3.33347 3.33950 3.35660 3.36703 3.65974 3.67222 3.67995 3.69071 3.72087 3.74851 3.75619 3.76394 3.77136 3.88729 3.89665 3.90440 3.90698 3.91491 3.93076 3.93606 3.94124 3.94488 4.97538 4.99838 5.00657 5.00809 5.01899 5.02923 5.03748 5.04500 5.07056 5.37058 5.37839 5.38574 5.39883 5.42115 5.42674 5.46293 5.48505 5.50456 5.65041 5.65508 5.65863 5.67260 5.67713 5.68447 5.69245 5.71649 5.75077 49.87039 49.90280 49.90411 49.90962 49.91654 49.93393 49.94541 49.95113 49.96200 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 -0.663076 0.267805 0.375574 0.414029 0.363464 0.336102 -0.752641 0.399095 -0.686352 0.338304 0.302177 0.401296 -0.655829 0.343793 -0.771103 0.303177 -0.645242 0.364108 -0.732542 0.411047 0.288587 -0.764267 0.396863 0.311098 -0.630198 0.338662 0.346070 -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 -0.019697 -0.051369 0.053247 0.051429 -0.053898 0.054968 -0.032907 -0.056307 0.054534 -0.00000 -1.34398606e-01 6.30677714e-01 -3.23971199e-01 8.32025473e+01 1.15564517e-01 7.90457445e+01 6.83543564e-01 -3.39226056e-01 7.69558195e+01 -3.2206 -0.0008 -0.0007 -0.0006 1.4286 3.6536 47.1013 61.7634 70.9294 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 47.1007 61.7632 70.9290 74.1789 77.9957 80.7871 88.3715 120.6504 181.0755 183.0388 183.4348 186.6154 195.0561 207.3023 219.1648 221.9785 232.1884 251.0993 291.8053 294.0499 310.6360 323.9620 329.7432 335.5839 344.7080 353.8042 425.7532 468.0223 482.5799 512.0179 527.0144 553.4483 601.8896 615.0852 631.6778 658.0594 692.7623 706.5461 730.4487 755.9260 776.0555 789.1171 832.5317 892.1706 1019.5171 1030.8229 1111.5897 1135.9390 1637.1432 1643.7628 1651.3510 1654.2426 1671.8555 1691.4937 1697.8654 1708.2369 1730.4788 3081.0214 3107.2619 3187.3091 3195.5072 3500.4256 3554.5637 3569.1631 3590.2818 3607.6101 3627.4682 3651.7905 3661.4004 3667.4950 3872.4224 3879.1415 3879.7437 3883.7967 3891.7316 4.8578 5.4145 6.0452 7.0230 6.4453 6.3306 6.8286 8.0025 5.0131 5.5949 4.9703 4.4832 4.8333 2.0374 3.1766 2.8491 4.5415 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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:.0868,1.2137,-3.0961;-.5123,1.2209,-3.8474;.2562,.2736,-2.8776;-1.6386,1.4079,.0887;-1.8816,-.9326,-.029;1.6301,-1.462,.7245;1.5545,1.5904,1.1539;.9091,1.2271,1.8214;-.5076,2.3303,-.6394;.3154,2.2468,-.1249;2.1668,2.16,1.6292;-.2955,2.0355,-1.5487;-1.4969,-1.8089,-.2275;-.9384,-1.684,-1.0154;-2.2187,.7718,.6022;-3.098,1.1593,.6406;2.0752,-.9441,.0289;2.0638,-.0234,.354;.5882,-1.318,-2.1196;1.2156,-1.1656,-1.3544;.989,-2.0016,-2.6655;.2188,-2.2029,1.753;-.4777,-2.1825,1.0392;.1688,-3.0611,2.1836;-.3014,.4212,2.6505;-1.1098,.5618,2.1229;-.1228,-.5338,2.5717; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF7 gas 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 45 612.8024858178 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) -0.0257567599 0.000000 0.960950 0.000000 0.979900 1.558359 0.000000 3.627427 4.098376 3.698135 0.000000 4.229445 4.592625 3.760259 2.355971 0.000000 4.913052 5.717512 4.227888 4.395930 3.630407 0.000000 4.512129 5.424196 4.435442 3.371036 4.423997 3.083349 0.000000 4.985852 5.844315 4.839058 3.086326 3.984504 2.992347 0.997050 0.000000 2.763259 3.394388 3.134162 1.631004 3.592587 4.561942 2.831277 3.046293 0.000000 3.154002 3.948984 3.387405 2.137181 3.865829 4.025567 1.897869 2.276101 0.974183 0.000000 5.248824 6.168649 5.245923 4.173641 5.357481 3.771555 0.961804 1.577642 3.511130 2.551875 0.000000 1.793336 2.448366 2.274787 2.208840 3.692476 4.594308 3.305335 3.669121 0.979133 1.563674 4.022122 0.000000 4.457975 4.822123 3.799164 3.235388 0.977392 3.287099 4.772345 4.382297 4.275687 4.443455 5.711566 4.238916 0.000000 3.711790 4.079271 2.954208 3.356985 1.557970 3.110220 4.652156 4.464908 4.054852 4.220987 5.604630 3.812162 0.973849 0.000000 4.380427 4.786657 4.299106 1.002356 1.848485 4.451673 3.900202 3.387726 2.626447 3.020920 4.713158 3.149881 2.805215 3.207306 0.000000 4.910092 5.179900 4.940943 1.579926 2.510774 5.406725 4.700562 4.177991 3.117626 3.663317 5.449440 3.662572 3.482412 3.935842 0.961693 0.000000 4.286669 5.138885 3.638589 4.396314 3.957233 0.974783 2.821462 3.047499 4.223674 3.647303 3.493487 4.121558 3.684282 3.274082 4.659432 5.617870 0.000000 4.164368 5.082918 3.714654 3.978238 4.066848 1.547532 1.871817 2.247349 3.624762 2.905212 2.530565 3.664097 4.025545 3.694018 4.362722 5.303288 0.976479 0.000000 2.759392 3.262233 1.793843 4.155192 3.258666 3.032387 4.484277 4.702371 4.086766 4.094039 5.351756 3.514623 2.858145 1.919303 4.433257 5.229105 2.639522 3.157835 0.000000 3.157338 3.859550 2.304763 4.105082 3.376905 2.140432 3.741937 3.988075 3.962562 3.737197 4.567874 3.545161 3.006951 2.241280 4.401798 5.290760 1.643594 2.223160 1.001231 0.000000 3.367112 3.746372 2.399686 5.110204 4.041490 3.492021 5.273551 5.528399 5.010986 4.995735 6.095052 4.381228 3.487203 2.556988 5.353326 6.133877 3.091562 3.766363 0.962245 1.571379 0.000000 5.933397 6.604692 5.251439 4.388350 3.033339 1.897011 4.066036 3.499502 5.177051 4.830813 4.779634 5.397256 2.649810 3.045055 4.014307 4.852146 2.829068 3.179912 3.989618 3.424295 4.489628 0.000000 5.380860 5.955077 4.681071 3.891249 2.162018 2.249650 4.286964 3.763065 4.814987 4.647946 5.118433 4.951959 1.668207 2.163768 3.456855 4.265280 3.011915 3.404472 3.444057 3.103315 3.988500 0.997543 0.000000 6.793842 7.427818 6.061677 5.256142 3.691974 2.611795 4.961559 4.366706 6.123277 5.790108 5.617720 6.334132 3.186887 3.654545 4.784584 5.555639 3.571939 4.020716 4.661769 4.148024 5.030757 0.961431 1.581030 0.000000 5.814034 6.550359 5.558165 3.053603 3.392625 3.314537 2.655394 1.673941 3.809351 3.378852 3.187184 4.498861 3.832214 4.275132 2.827507 3.522213 3.792763 3.326521 5.154643 4.567097 5.982863 2.821724 3.067058 3.544797 0.000000 5.393976 6.036188 5.191728 2.265640 2.731195 3.682100 3.015884 2.146962 3.334757 3.150123 3.678847 4.039237 3.360697 3.862872 1.893720 2.550906 4.098386 3.680104 4.941196 4.525778 5.822708 3.089605 3.017470 3.842401 0.975605 0.000000 5.934847 6.666031 5.521860 3.497589 3.164869 2.710344 3.055453 2.174534 4.320063 3.898226 3.658810 4.858944 3.368952 3.854285 3.158578 3.930411 3.386050 3.155939 4.809261 4.195786 5.551426 1.890189 2.278774 2.573483 0.974775 1.541470 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3326,-.0637,.0684;-4.0338,.058,-.5772;-2.806,.7627,.0743;-.3897,-1.6613,-1.3263;.3071,.4811,-2.0158;1.1577,1.4365,1.3818;.5123,-1.5303,1.9192;1.2711,-1.5517,1.2728;-1.4031,-2.0342,-.104;-.9005,-1.9607,.7272;.7559,-2.0875,2.6644;-2.1579,-1.4155,-.0255;.4178,1.4324,-1.8209;-.3711,1.6956,-1.3143;.3176,-1.3669,-1.9727;.2301,-1.9166,-2.757;.3216,1.2841,1.8591;.3104,.3261,2.0481;-1.5508,2.0413,.1597;-.8916,1.774,.8643;-1.8327,2.9349,.3787;2.3939,1.4846,-.0563;1.7243,1.5616,-.7917;3.0938,2.1198,-.2326;2.3402,-1.336,.0029;1.8054,-1.4547,-.8044;2.5925,-.3945,-.0091; 0.7984541 0.6637105 0.5826206 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= 3.01D-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 -688.291228377217 -688.291228377 1 6.860742108902e+02 -2.853853896462e+03 8.667117281368e+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. PT42.600S Fri Sep 30 00:41:01 2022 -19.14157 -19.13800 -19.13664 -19.13432 -19.12835 -19.11990 -19.11795 -19.11713 -19.11077 -1.03743 -1.03056 -1.02676 -1.02410 -1.01671 -1.00641 -1.00473 -0.99922 -0.99308 -0.55747 -0.55620 -0.55287 -0.54984 -0.54398 -0.53189 -0.52898 -0.52731 -0.52508 -0.45078 -0.43869 -0.42032 -0.41736 -0.40683 -0.39228 -0.38741 -0.38078 -0.35963 -0.34067 -0.33558 -0.33375 -0.33271 -0.32522 -0.32150 -0.31683 -0.31574 -0.31024 -0.00629 0.02236 0.02939 0.03344 0.04867 0.08526 0.08755 0.09419 0.09722 0.10402 0.11214 0.12494 0.13363 0.14042 0.14740 0.15077 0.15691 0.16268 0.16657 0.17582 0.18192 0.19318 0.20372 0.20978 0.21272 0.21563 0.22975 0.23146 0.23437 0.24372 0.24611 0.25161 0.25610 0.25904 0.26256 0.26669 0.27223 0.27511 0.28344 0.28517 0.29055 0.29633 0.30507 0.30899 0.31132 0.32667 0.32993 0.40520 0.42999 0.43871 0.44694 0.45069 0.46513 0.48425 0.49751 0.51602 0.52777 0.54975 0.55238 0.55489 0.56410 0.57133 0.58028 0.59342 0.60020 0.60727 0.61603 0.62581 0.64374 0.65092 0.65847 0.67148 0.92150 0.92921 0.93829 0.95412 0.96216 0.97066 0.98945 1.00023 1.00326 1.01141 1.02193 1.02967 1.03560 1.04270 1.04971 1.05136 1.05657 1.06722 1.06957 1.07900 1.08365 1.09436 1.10683 1.11503 1.11886 1.12718 1.16860 1.21485 1.24284 1.26071 1.26416 1.28086 1.28359 1.29526 1.30437 1.30949 1.33351 1.34066 1.34765 1.36722 1.37692 1.40033 1.41338 1.42199 1.44051 1.45039 1.45537 1.46285 1.47982 1.49646 1.50331 1.51455 1.53916 1.56468 1.56866 1.57686 1.60729 1.61976 1.62619 1.63899 1.68801 1.71582 1.72086 1.72935 1.74115 1.75890 1.77049 1.80543 1.81908 1.82479 1.83378 1.85056 2.00999 2.02394 2.02775 2.03676 2.04025 2.17250 2.21239 2.21930 2.24020 2.28541 2.30200 2.31073 2.31210 2.34006 2.37136 2.39228 2.41213 2.43266 2.47847 2.49854 2.51802 2.52258 2.53780 2.62677 2.65143 2.65879 2.67379 2.67690 2.70708 2.73792 2.75656 2.76866 2.77333 2.82124 2.84447 2.89038 3.05250 3.06466 3.07076 3.07345 3.10307 3.11229 3.11769 3.12518 3.13126 3.14285 3.14478 3.15939 3.16222 3.16937 3.19313 3.19820 3.21504 3.22423 3.28759 3.30469 3.30705 3.31210 3.32257 3.33347 3.33950 3.35660 3.36703 3.65974 3.67222 3.67995 3.69071 3.72087 3.74851 3.75619 3.76394 3.77136 3.88729 3.89665 3.90440 3.90698 3.91491 3.93076 3.93606 3.94124 3.94488 4.97538 4.99838 5.00657 5.00809 5.01899 5.02923 5.03748 5.04500 5.07056 5.37058 5.37839 5.38574 5.39883 5.42115 5.42674 5.46293 5.48505 5.50456 5.65041 5.65508 5.65863 5.67260 5.67713 5.68447 5.69245 5.71649 5.75077 49.87039 49.90280 49.90411 49.90962 49.91654 49.93393 49.94541 49.95113 49.96200 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 -0.663075 0.267805 0.375573 0.414029 0.363464 0.336102 -0.752641 0.399095 -0.686352 0.338304 0.302177 0.401296 -0.655829 0.343793 -0.771104 0.303177 -0.645242 0.364108 -0.732541 0.411047 0.288587 -0.764267 0.396863 0.311097 -0.630198 0.338662 0.346070 -0.00000 -0.3416 1.6030 -0.8235 1.8342 -55.2430 -55.3455 -57.8852 -1.8940 5.2456 0.3071 0.9149 0.8124 -1.7273 -1.8940 5.2456 0.3071 -19.4538 33.7592 -2.3560 2.2672 46.9796 -21.4177 2.6647 -46.2583 6.4624 -6.6372 -1015.5612 -809.2289 -594.6264 63.8028 82.1751 -47.0972 5.8792 20.6159 3.4904 -305.1968 -295.8632 -218.1788 -8.5687 -4.6370 -24.6034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2912284 RMSD=2.410e-09 Dipole=-0.1861776,-0.5951151,-0.3632483 Quadrupole=-1.1911745,-0.9310784,2.1222529,-1.7810048,3.0828814,1.5530726 PG=C01 [X(H18O9)] 0 0.0868309258 1.2136882368 -3.0961464929 0 -0.5123150064 1.2208895201 -3.8474102467 0 0.2562294719 0.2736030575 -2.8776319194 0 -1.638579613 1.4078675323 0.0887369466 0 -1.8815839082 -0.9325755976 -0.0290468368 0 1.6300779505 -1.461952699 0.7245093436 0 1.5545219696 1.5904103537 1.153943781 0 0.9090758916 1.2271152088 1.8214194716 0 -0.5076282725 2.3302983162 -0.6394416337 0 0.3153892133 2.2468497695 -0.1249399938 0 2.1667760219 2.1599506479 1.6291645805 0 -0.2955331368 2.035485956 -1.5487289835 0 -1.4969492125 -1.8089111533 -0.2275103775 0 -0.9383582304 -1.6840454212 -1.0153979165 0 -2.218668657 0.7717835923 0.6021678543 0 -3.0979900277 1.1593068793 0.6405580407 0 2.0752079538 -0.9441059419 0.0288836262 0 2.063786823 -0.0233961127 0.3539592034 0 0.5882003562 -1.3179696584 -2.119630536 0 1.2156175408 -1.1655801307 -1.3543926138 0 0.9889716998 -2.0016040196 -2.6654710174 0 0.218784723 -2.2029483529 1.7530164471 0 -0.4776948936 -2.1825170932 1.0391598031 0 0.1688366607 -3.0611256361 2.1835814539 0 -0.3013510323 0.4211823639 2.6505255878 0 -1.1098110556 0.5617767372 2.1228607171 0 -0.1227568308 -0.5338454959 2.5717107125 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 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:.0868,1.2137,-3.0961;-.5123,1.2209,-3.8474;.2562,.2736,-2.8776;-1.6386,1.4079,.0887;-1.8816,-.9326,-.029;1.6301,-1.462,.7245;1.5545,1.5904,1.1539;.9091,1.2271,1.8214;-.5076,2.3303,-.6394;.3154,2.2468,-.1249;2.1668,2.16,1.6292;-.2955,2.0355,-1.5487;-1.4969,-1.8089,-.2275;-.9384,-1.684,-1.0154;-2.2187,.7718,.6022;-3.098,1.1593,.6406;2.0752,-.9441,.0289;2.0638,-.0234,.354;.5882,-1.318,-2.1196;1.2156,-1.1656,-1.3544;.989,-2.0016,-2.6655;.2188,-2.2029,1.753;-.4777,-2.1825,1.0392;.1688,-3.0611,2.1836;-.3014,.4212,2.6505;-1.1098,.5618,2.1229;-.1228,-.5338,2.5717; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF7 gas 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 45 612.8024858178 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) -0.0257567599 0.000000 0.960950 0.000000 0.979900 1.558359 0.000000 3.627427 4.098376 3.698135 0.000000 4.229445 4.592625 3.760259 2.355971 0.000000 4.913052 5.717512 4.227888 4.395930 3.630407 0.000000 4.512129 5.424196 4.435442 3.371036 4.423997 3.083349 0.000000 4.985852 5.844315 4.839058 3.086326 3.984504 2.992347 0.997050 0.000000 2.763259 3.394388 3.134162 1.631004 3.592587 4.561942 2.831277 3.046293 0.000000 3.154002 3.948984 3.387405 2.137181 3.865829 4.025567 1.897869 2.276101 0.974183 0.000000 5.248824 6.168649 5.245923 4.173641 5.357481 3.771555 0.961804 1.577642 3.511130 2.551875 0.000000 1.793336 2.448366 2.274787 2.208840 3.692476 4.594308 3.305335 3.669121 0.979133 1.563674 4.022122 0.000000 4.457975 4.822123 3.799164 3.235388 0.977392 3.287099 4.772345 4.382297 4.275687 4.443455 5.711566 4.238916 0.000000 3.711790 4.079271 2.954208 3.356985 1.557970 3.110220 4.652156 4.464908 4.054852 4.220987 5.604630 3.812162 0.973849 0.000000 4.380427 4.786657 4.299106 1.002356 1.848485 4.451673 3.900202 3.387726 2.626447 3.020920 4.713158 3.149881 2.805215 3.207306 0.000000 4.910092 5.179900 4.940943 1.579926 2.510774 5.406725 4.700562 4.177991 3.117626 3.663317 5.449440 3.662572 3.482412 3.935842 0.961693 0.000000 4.286669 5.138885 3.638589 4.396314 3.957233 0.974783 2.821462 3.047499 4.223674 3.647303 3.493487 4.121558 3.684282 3.274082 4.659432 5.617870 0.000000 4.164368 5.082918 3.714654 3.978238 4.066848 1.547532 1.871817 2.247349 3.624762 2.905212 2.530565 3.664097 4.025545 3.694018 4.362722 5.303288 0.976479 0.000000 2.759392 3.262233 1.793843 4.155192 3.258666 3.032387 4.484277 4.702371 4.086766 4.094039 5.351756 3.514623 2.858145 1.919303 4.433257 5.229105 2.639522 3.157835 0.000000 3.157338 3.859550 2.304763 4.105082 3.376905 2.140432 3.741937 3.988075 3.962562 3.737197 4.567874 3.545161 3.006951 2.241280 4.401798 5.290760 1.643594 2.223160 1.001231 0.000000 3.367112 3.746372 2.399686 5.110204 4.041490 3.492021 5.273551 5.528399 5.010986 4.995735 6.095052 4.381228 3.487203 2.556988 5.353326 6.133877 3.091562 3.766363 0.962245 1.571379 0.000000 5.933397 6.604692 5.251439 4.388350 3.033339 1.897011 4.066036 3.499502 5.177051 4.830813 4.779634 5.397256 2.649810 3.045055 4.014307 4.852146 2.829068 3.179912 3.989618 3.424295 4.489628 0.000000 5.380860 5.955077 4.681071 3.891249 2.162018 2.249650 4.286964 3.763065 4.814987 4.647946 5.118433 4.951959 1.668207 2.163768 3.456855 4.265280 3.011915 3.404472 3.444057 3.103315 3.988500 0.997543 0.000000 6.793842 7.427818 6.061677 5.256142 3.691974 2.611795 4.961559 4.366706 6.123277 5.790108 5.617720 6.334132 3.186887 3.654545 4.784584 5.555639 3.571939 4.020716 4.661769 4.148024 5.030757 0.961431 1.581030 0.000000 5.814034 6.550359 5.558165 3.053603 3.392625 3.314537 2.655394 1.673941 3.809351 3.378852 3.187184 4.498861 3.832214 4.275132 2.827507 3.522213 3.792763 3.326521 5.154643 4.567097 5.982863 2.821724 3.067058 3.544797 0.000000 5.393976 6.036188 5.191728 2.265640 2.731195 3.682100 3.015884 2.146962 3.334757 3.150123 3.678847 4.039237 3.360697 3.862872 1.893720 2.550906 4.098386 3.680104 4.941196 4.525778 5.822708 3.089605 3.017470 3.842401 0.975605 0.000000 5.934847 6.666031 5.521860 3.497589 3.164869 2.710344 3.055453 2.174534 4.320063 3.898226 3.658810 4.858944 3.368952 3.854285 3.158578 3.930411 3.386050 3.155939 4.809261 4.195786 5.551426 1.890189 2.278774 2.573483 0.974775 1.541470 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3326,-.0637,.0684;-4.0338,.058,-.5772;-2.806,.7627,.0743;-.3897,-1.6613,-1.3263;.3071,.4811,-2.0158;1.1577,1.4365,1.3818;.5123,-1.5303,1.9192;1.2711,-1.5517,1.2728;-1.4031,-2.0342,-.104;-.9005,-1.9607,.7272;.7559,-2.0875,2.6644;-2.1579,-1.4155,-.0255;.4178,1.4324,-1.8209;-.3711,1.6956,-1.3143;.3176,-1.3669,-1.9727;.2301,-1.9166,-2.757;.3216,1.2841,1.8591;.3104,.3261,2.0481;-1.5508,2.0413,.1597;-.8916,1.774,.8643;-1.8327,2.9349,.3787;2.3939,1.4846,-.0563;1.7243,1.5616,-.7917;3.0938,2.1198,-.2326;2.3402,-1.336,.0029;1.8054,-1.4547,-.8044;2.5925,-.3945,-.0091; 0.7984541 0.6637105 0.5826206 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= 3.01D-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 -688.291228377217 -688.291228377 1 6.860742108902e+02 -2.853853896462e+03 8.667117281368e+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 7.4773 165.81 0.0286 0.000 45 46 0.68468 45 48 0.10955 -688.016441540 2 Singlet-A 7.6013 163.11 0.0535 0.000 43 46 0.35826 44 46 0.58637 3 Singlet-A 7.6382 162.32 0.0408 0.000 43 46 0.59125 44 46 -0.33696 4 Singlet-A 7.7319 160.35 0.0298 0.000 42 46 0.67539 44 46 0.10212 5 Singlet-A 7.7746 159.47 0.0236 0.000 41 46 0.63109 41 47 -0.20481 45 47 -0.11757 6 Singlet-A 7.9932 155.11 0.0354 0.000 38 46 0.16231 39 46 0.17111 40 46 0.60742 40 48 0.13054 40 49 0.14694 7 Singlet-A 8.0217 154.56 0.0288 0.000 38 46 -0.36146 38 47 -0.10863 38 48 0.11628 39 46 0.53073 39 47 0.10335 39 49 -0.11685 8 Singlet-A 8.0430 154.15 0.0878 0.000 38 46 0.49986 38 47 0.12896 38 48 -0.15286 39 46 0.33561 40 46 -0.23625 9 Singlet-A 8.1226 152.64 0.0784 0.000 37 46 0.63724 37 47 -0.19337 42 47 -0.10819 10 Singlet-A 8.3304 148.83 0.0027 0.000 41 46 0.18517 45 47 0.64567 45 48 0.10154 45 50 -0.12560 11 Singlet-A 8.4534 146.67 0.0020 0.000 43 47 0.55423 44 47 0.35914 12 Singlet-A 8.4992 145.88 0.0099 0.000 41 47 -0.15697 44 47 -0.10152 45 48 0.39936 45 49 0.49582 13 Singlet-A 8.5165 145.58 0.0189 0.000 41 47 -0.10577 42 47 -0.26117 43 47 -0.32035 44 47 0.49004 45 48 0.12485 14 Singlet-A 8.5410 145.16 0.0048 0.000 41 46 0.12550 41 47 0.28609 41 50 -0.14267 42 47 -0.17639 44 48 -0.12855 45 48 -0.30996 45 49 0.41658 45 50 -0.11085 15 Singlet-A 8.5865 144.39 0.0052 0.000 36 46 0.18474 41 46 0.12902 41 47 0.28316 41 50 -0.11618 42 47 -0.26312 43 47 0.13533 43 48 -0.10705 43 49 0.10566 44 48 0.31164 45 47 -0.14386 45 48 0.32473 16 Singlet-A 8.6070 144.05 0.0084 0.000 42 47 0.18255 43 48 0.18660 44 47 0.17070 44 48 0.54591 45 48 -0.15473 45 49 0.14899 17 Singlet-A 8.6339 143.60 0.0067 0.000 41 47 -0.17756 42 47 -0.37661 43 47 0.10894 43 48 0.41734 44 47 -0.12422 44 49 0.27823 18 Singlet-A 8.6463 143.40 0.0077 0.000 41 47 0.28281 42 47 0.26808 43 47 -0.11035 43 48 0.41881 43 49 -0.12293 44 47 0.14236 44 48 -0.13612 45 48 0.19828 19 Singlet-A 8.6891 142.69 0.0159 0.000 36 46 -0.16634 40 46 -0.13023 40 47 0.10577 40 48 0.16387 40 49 0.12953 42 48 0.10772 42 49 0.16415 43 48 -0.21746 43 49 -0.28826 44 49 0.41442 45 49 -0.11484 20 Singlet-A 8.7305 142.01 0.0112 0.000 38 46 0.12865 38 47 -0.15894 38 48 0.15969 42 48 0.49727 42 49 -0.10970 43 49 -0.12463 44 48 0.11726 44 49 -0.26650 PT3797.700S Fri Sep 30 00:48:57 2022 -19.14157 -19.13800 -19.13664 -19.13432 -19.12835 -19.11990 -19.11795 -19.11713 -19.11077 -1.03743 -1.03056 -1.02676 -1.02410 -1.01671 -1.00641 -1.00473 -0.99922 -0.99308 -0.55747 -0.55620 -0.55287 -0.54984 -0.54398 -0.53189 -0.52898 -0.52731 -0.52508 -0.45078 -0.43869 -0.42032 -0.41736 -0.40683 -0.39228 -0.38741 -0.38078 -0.35963 -0.34067 -0.33558 -0.33375 -0.33271 -0.32522 -0.32150 -0.31683 -0.31574 -0.31024 -0.00629 0.02236 0.02939 0.03344 0.04867 0.08526 0.08755 0.09419 0.09722 0.10402 0.11214 0.12494 0.13363 0.14042 0.14740 0.15077 0.15691 0.16268 0.16657 0.17582 0.18192 0.19318 0.20372 0.20978 0.21272 0.21563 0.22975 0.23146 0.23437 0.24372 0.24611 0.25161 0.25610 0.25904 0.26256 0.26669 0.27223 0.27511 0.28344 0.28517 0.29055 0.29633 0.30507 0.30899 0.31132 0.32667 0.32993 0.40520 0.42999 0.43871 0.44694 0.45069 0.46513 0.48425 0.49751 0.51602 0.52777 0.54975 0.55238 0.55489 0.56410 0.57133 0.58028 0.59342 0.60020 0.60727 0.61603 0.62581 0.64374 0.65092 0.65847 0.67148 0.92150 0.92921 0.93829 0.95412 0.96216 0.97066 0.98945 1.00023 1.00326 1.01141 1.02193 1.02967 1.03560 1.04270 1.04971 1.05136 1.05657 1.06722 1.06957 1.07900 1.08365 1.09436 1.10683 1.11503 1.11886 1.12718 1.16860 1.21485 1.24284 1.26071 1.26416 1.28086 1.28359 1.29526 1.30437 1.30949 1.33351 1.34066 1.34765 1.36722 1.37692 1.40033 1.41338 1.42199 1.44051 1.45039 1.45537 1.46285 1.47982 1.49646 1.50331 1.51455 1.53916 1.56468 1.56866 1.57686 1.60729 1.61976 1.62619 1.63899 1.68801 1.71582 1.72086 1.72935 1.74115 1.75890 1.77049 1.80543 1.81908 1.82479 1.83378 1.85056 2.00999 2.02394 2.02775 2.03676 2.04025 2.17250 2.21239 2.21930 2.24020 2.28541 2.30200 2.31073 2.31210 2.34006 2.37136 2.39228 2.41213 2.43266 2.47847 2.49854 2.51802 2.52258 2.53780 2.62677 2.65143 2.65879 2.67379 2.67690 2.70708 2.73792 2.75656 2.76866 2.77333 2.82124 2.84447 2.89038 3.05250 3.06466 3.07076 3.07345 3.10307 3.11229 3.11769 3.12518 3.13126 3.14285 3.14478 3.15939 3.16222 3.16937 3.19313 3.19820 3.21504 3.22423 3.28759 3.30469 3.30705 3.31210 3.32257 3.33347 3.33950 3.35660 3.36703 3.65974 3.67222 3.67995 3.69071 3.72087 3.74851 3.75619 3.76394 3.77136 3.88729 3.89665 3.90440 3.90698 3.91491 3.93076 3.93606 3.94124 3.94488 4.97538 4.99838 5.00657 5.00809 5.01899 5.02923 5.03748 5.04500 5.07056 5.37058 5.37839 5.38574 5.39883 5.42115 5.42674 5.46293 5.48505 5.50456 5.65041 5.65508 5.65863 5.67260 5.67713 5.68447 5.69245 5.71649 5.75077 49.87039 49.90280 49.90411 49.90962 49.91654 49.93393 49.94541 49.95113 49.96200 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 -0.663075 0.267805 0.375573 0.414029 0.363464 0.336102 -0.752641 0.399095 -0.686352 0.338304 0.302177 0.401296 -0.655829 0.343793 -0.771104 0.303177 -0.645242 0.364108 -0.732541 0.411047 0.288587 -0.764267 0.396863 0.311097 -0.630198 0.338662 0.346070 0.00000 -0.3416 1.6030 -0.8235 1.8342 -55.2430 -55.3455 -57.8852 -1.8940 5.2456 0.3071 0.9149 0.8124 -1.7273 -1.8940 5.2456 0.3071 -19.4538 33.7592 -2.3560 2.2672 46.9796 -21.4177 2.6647 -46.2583 6.4624 -6.6372 -1015.5612 -809.2289 -594.6264 63.8028 82.1751 -47.0972 5.8792 20.6159 3.4904 -305.1968 -295.8632 -218.1788 -8.5687 -4.6370 -24.6034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2912284 RMSD=2.410e-09 PG=C01 [X(H18O9)] 0 0.0868309258 1.2136882368 -3.0961464929 0 -0.5123150064 1.2208895201 -3.8474102467 0 0.2562294719 0.2736030575 -2.8776319194 0 -1.638579613 1.4078675323 0.0887369466 0 -1.8815839082 -0.9325755976 -0.0290468368 0 1.6300779505 -1.461952699 0.7245093436 0 1.5545219696 1.5904103537 1.153943781 0 0.9090758916 1.2271152088 1.8214194716 0 -0.5076282725 2.3302983162 -0.6394416337 0 0.3153892133 2.2468497695 -0.1249399938 0 2.1667760219 2.1599506479 1.6291645805 0 -0.2955331368 2.035485956 -1.5487289835 0 -1.4969492125 -1.8089111533 -0.2275103775 0 -0.9383582304 -1.6840454212 -1.0153979165 0 -2.218668657 0.7717835923 0.6021678543 0 -3.0979900277 1.1593068793 0.6405580407 0 2.0752079538 -0.9441059419 0.0288836262 0 2.063786823 -0.0233961127 0.3539592034 0 0.5882003562 -1.3179696584 -2.119630536 0 1.2156175408 -1.1655801307 -1.3543926138 0 0.9889716998 -2.0016040196 -2.6654710174 0 0.218784723 -2.2029483529 1.7530164471 0 -0.4776948936 -2.1825170932 1.0391598031 0 0.1688366607 -3.0611256361 2.1835814539 0 -0.3013510323 0.4211823639 2.6505255878 0 -1.1098110556 0.5617767372 2.1228607171 0 -0.1227568308 -0.5338454959 2.5717107125 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 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:.0868,1.2137,-3.0961;-.5123,1.2209,-3.8474;.2562,.2736,-2.8776;-1.6386,1.4079,.0887;-1.8816,-.9326,-.029;1.6301,-1.462,.7245;1.5545,1.5904,1.1539;.9091,1.2271,1.8214;-.5076,2.3303,-.6394;.3154,2.2468,-.1249;2.1668,2.16,1.6292;-.2955,2.0355,-1.5487;-1.4969,-1.8089,-.2275;-.9384,-1.684,-1.0154;-2.2187,.7718,.6022;-3.098,1.1593,.6406;2.0752,-.9441,.0289;2.0638,-.0234,.354;.5882,-1.318,-2.1196;1.2156,-1.1656,-1.3544;.989,-2.0016,-2.6655;.2188,-2.2029,1.753;-.4777,-2.1825,1.0392;.1688,-3.0611,2.1836;-.3014,.4212,2.6505;-1.1098,.5618,2.1229;-.1228,-.5338,2.5717; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF7 gas 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 45 612.8024858178 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) -0.0257567599 0.000000 0.960950 0.000000 0.979900 1.558359 0.000000 3.627427 4.098376 3.698135 0.000000 4.229445 4.592625 3.760259 2.355971 0.000000 4.913052 5.717512 4.227888 4.395930 3.630407 0.000000 4.512129 5.424196 4.435442 3.371036 4.423997 3.083349 0.000000 4.985852 5.844315 4.839058 3.086326 3.984504 2.992347 0.997050 0.000000 2.763259 3.394388 3.134162 1.631004 3.592587 4.561942 2.831277 3.046293 0.000000 3.154002 3.948984 3.387405 2.137181 3.865829 4.025567 1.897869 2.276101 0.974183 0.000000 5.248824 6.168649 5.245923 4.173641 5.357481 3.771555 0.961804 1.577642 3.511130 2.551875 0.000000 1.793336 2.448366 2.274787 2.208840 3.692476 4.594308 3.305335 3.669121 0.979133 1.563674 4.022122 0.000000 4.457975 4.822123 3.799164 3.235388 0.977392 3.287099 4.772345 4.382297 4.275687 4.443455 5.711566 4.238916 0.000000 3.711790 4.079271 2.954208 3.356985 1.557970 3.110220 4.652156 4.464908 4.054852 4.220987 5.604630 3.812162 0.973849 0.000000 4.380427 4.786657 4.299106 1.002356 1.848485 4.451673 3.900202 3.387726 2.626447 3.020920 4.713158 3.149881 2.805215 3.207306 0.000000 4.910092 5.179900 4.940943 1.579926 2.510774 5.406725 4.700562 4.177991 3.117626 3.663317 5.449440 3.662572 3.482412 3.935842 0.961693 0.000000 4.286669 5.138885 3.638589 4.396314 3.957233 0.974783 2.821462 3.047499 4.223674 3.647303 3.493487 4.121558 3.684282 3.274082 4.659432 5.617870 0.000000 4.164368 5.082918 3.714654 3.978238 4.066848 1.547532 1.871817 2.247349 3.624762 2.905212 2.530565 3.664097 4.025545 3.694018 4.362722 5.303288 0.976479 0.000000 2.759392 3.262233 1.793843 4.155192 3.258666 3.032387 4.484277 4.702371 4.086766 4.094039 5.351756 3.514623 2.858145 1.919303 4.433257 5.229105 2.639522 3.157835 0.000000 3.157338 3.859550 2.304763 4.105082 3.376905 2.140432 3.741937 3.988075 3.962562 3.737197 4.567874 3.545161 3.006951 2.241280 4.401798 5.290760 1.643594 2.223160 1.001231 0.000000 3.367112 3.746372 2.399686 5.110204 4.041490 3.492021 5.273551 5.528399 5.010986 4.995735 6.095052 4.381228 3.487203 2.556988 5.353326 6.133877 3.091562 3.766363 0.962245 1.571379 0.000000 5.933397 6.604692 5.251439 4.388350 3.033339 1.897011 4.066036 3.499502 5.177051 4.830813 4.779634 5.397256 2.649810 3.045055 4.014307 4.852146 2.829068 3.179912 3.989618 3.424295 4.489628 0.000000 5.380860 5.955077 4.681071 3.891249 2.162018 2.249650 4.286964 3.763065 4.814987 4.647946 5.118433 4.951959 1.668207 2.163768 3.456855 4.265280 3.011915 3.404472 3.444057 3.103315 3.988500 0.997543 0.000000 6.793842 7.427818 6.061677 5.256142 3.691974 2.611795 4.961559 4.366706 6.123277 5.790108 5.617720 6.334132 3.186887 3.654545 4.784584 5.555639 3.571939 4.020716 4.661769 4.148024 5.030757 0.961431 1.581030 0.000000 5.814034 6.550359 5.558165 3.053603 3.392625 3.314537 2.655394 1.673941 3.809351 3.378852 3.187184 4.498861 3.832214 4.275132 2.827507 3.522213 3.792763 3.326521 5.154643 4.567097 5.982863 2.821724 3.067058 3.544797 0.000000 5.393976 6.036188 5.191728 2.265640 2.731195 3.682100 3.015884 2.146962 3.334757 3.150123 3.678847 4.039237 3.360697 3.862872 1.893720 2.550906 4.098386 3.680104 4.941196 4.525778 5.822708 3.089605 3.017470 3.842401 0.975605 0.000000 5.934847 6.666031 5.521860 3.497589 3.164869 2.710344 3.055453 2.174534 4.320063 3.898226 3.658810 4.858944 3.368952 3.854285 3.158578 3.930411 3.386050 3.155939 4.809261 4.195786 5.551426 1.890189 2.278774 2.573483 0.974775 1.541470 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3326,-.0637,.0684;-4.0338,.058,-.5772;-2.806,.7627,.0743;-.3897,-1.6613,-1.3263;.3071,.4811,-2.0158;1.1577,1.4365,1.3818;.5123,-1.5303,1.9192;1.2711,-1.5517,1.2728;-1.4031,-2.0342,-.104;-.9005,-1.9607,.7272;.7559,-2.0875,2.6644;-2.1579,-1.4155,-.0255;.4178,1.4324,-1.8209;-.3711,1.6956,-1.3143;.3176,-1.3669,-1.9727;.2301,-1.9166,-2.757;.3216,1.2841,1.8591;.3104,.3261,2.0481;-1.5508,2.0413,.1597;-.8916,1.774,.8643;-1.8327,2.9349,.3787;2.3939,1.4846,-.0563;1.7243,1.5616,-.7917;3.0938,2.1198,-.2326;2.3402,-1.336,.0029;1.8054,-1.4547,-.8044;2.5925,-.3945,-.0091; 0.7984541 0.6637105 0.5826206 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= 1.82D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 560 560 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.298541422226 -688.318291803690 -0.019750381464 -688.318417013339 -0.000125209649 -688.318492237803 -0.000075224463 -688.318505581854 -0.000013344051 -688.318506075865 -0.000000494011 -688.318506136910 -0.000000061045 -688.318506144723 -0.000000007813 -688.318506144730 -0.000000000007 -688.318506145 9 6.859998239698e+02 -2.853968386858e+03 8.668733276856e+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. PT1158.900S Fri Sep 30 00:51:22 2022 -19.13958 -19.13606 -19.13509 -19.13249 -19.12753 -19.11902 -19.11690 -19.11645 -19.11020 -1.03484 -1.02797 -1.02416 -1.02162 -1.01440 -1.00419 -1.00246 -0.99694 -0.99104 -0.55466 -0.55332 -0.55011 -0.54710 -0.54168 -0.52963 -0.52686 -0.52532 -0.52325 -0.44974 -0.43772 -0.41927 -0.41611 -0.40648 -0.39165 -0.38686 -0.38040 -0.35947 -0.33933 -0.33424 -0.33267 -0.33146 -0.32478 -0.32085 -0.31643 -0.31536 -0.31022 -0.00626 0.02176 0.02835 0.03234 0.04807 0.08428 0.08670 0.09384 0.09669 0.10400 0.11280 0.12482 0.13303 0.13968 0.14591 0.14926 0.15613 0.16166 0.16537 0.17448 0.18081 0.19059 0.20106 0.20675 0.20947 0.21228 0.22678 0.22835 0.23151 0.23904 0.24075 0.24954 0.25285 0.25678 0.25907 0.26333 0.26999 0.27222 0.27863 0.28216 0.28929 0.29079 0.30239 0.30327 0.30628 0.31913 0.32179 0.37850 0.40870 0.42655 0.43225 0.43926 0.44904 0.45965 0.47145 0.47377 0.49687 0.50059 0.51106 0.51956 0.52458 0.52964 0.53531 0.53912 0.55039 0.55795 0.56131 0.57186 0.58036 0.58463 0.58606 0.59341 0.62927 0.63856 0.64674 0.65335 0.66638 0.66899 0.68051 0.68745 0.70234 0.71397 0.72419 0.74473 0.76372 0.77411 0.78376 0.79769 0.81704 0.81885 0.82979 0.83638 0.84011 0.85375 0.86085 0.86676 0.86935 0.87669 0.88087 0.88914 0.90892 0.91235 0.91350 0.92394 0.92643 0.92977 0.94425 0.95281 0.95766 0.96296 0.96886 0.97755 0.98585 0.99430 1.00026 1.00942 1.01709 1.02655 1.02928 1.03807 1.04169 1.05562 1.06014 1.06646 1.08103 1.08668 1.09020 1.09699 1.10262 1.11457 1.11970 1.12719 1.14120 1.14929 1.16521 1.16744 1.19085 1.19874 1.20976 1.21425 1.22315 1.22861 1.23384 1.23675 1.24759 1.26249 1.27500 1.27965 1.28799 1.30181 1.33257 1.34781 1.36379 1.36451 1.38417 1.39178 1.40050 1.41240 1.42365 1.43284 1.44112 1.45071 1.45560 1.47365 1.48282 1.49286 1.50683 1.51057 1.52380 1.53457 1.54420 1.54501 1.57195 1.57774 1.60944 1.62712 1.63454 1.64269 1.67485 1.68719 1.70683 1.73462 1.74055 1.75048 1.77250 1.81521 1.83108 1.85640 1.88524 1.91513 1.97290 2.00014 2.02329 2.05889 2.07946 2.09033 2.11301 2.15497 2.15646 2.18477 2.19012 2.20331 2.21500 2.24054 2.27769 2.28673 2.32654 2.67906 2.69419 2.70879 2.72501 2.74085 2.74886 2.76041 2.77300 2.79308 2.82623 2.85257 2.86565 2.87698 2.90296 2.95038 2.98018 3.01196 3.02871 3.08214 3.11060 3.13234 3.16105 3.16472 3.17045 3.19332 3.21972 3.22823 3.24347 3.24806 3.26801 3.26981 3.29419 3.31756 3.33297 3.35295 3.36634 3.37571 3.38137 3.39353 3.40234 3.41250 3.42089 3.42523 3.43485 3.44479 3.45384 3.46016 3.46795 3.47251 3.48434 3.49263 3.49784 3.50546 3.50963 3.52399 3.53346 3.54583 3.55275 3.56311 3.58505 3.58750 3.60053 3.61433 3.77521 3.81052 3.81869 3.82364 3.84509 3.88111 3.88639 3.92125 3.94960 4.00466 4.02779 4.04154 4.05199 4.05401 4.11325 4.14108 4.14569 4.15220 4.17643 4.17948 4.19346 4.20251 4.20999 4.24361 4.27568 4.28915 4.30805 4.31836 4.33852 4.35067 4.35794 4.36520 4.37333 4.38016 4.38704 4.40270 4.63004 4.63576 4.64110 4.64171 4.65882 4.70865 4.71310 4.73546 4.75123 4.82383 4.83673 4.84051 4.85189 4.86030 4.86780 4.88479 4.89505 4.90817 5.07240 5.08386 5.08745 5.10460 5.12077 5.12228 5.13849 5.14226 5.15961 5.16449 5.17836 5.19634 5.20484 5.21494 5.22527 5.24290 5.25098 5.25979 5.26541 5.27838 5.28750 5.29003 5.31118 5.32807 5.33914 5.34989 5.35250 5.35784 5.37318 5.38240 5.38815 5.39976 5.40324 5.42070 5.42751 5.44413 5.45833 5.47475 5.47686 5.48826 5.50760 5.51956 5.53036 5.53672 5.54126 5.56020 5.56256 5.57493 5.58354 5.58586 5.59532 5.59765 5.60736 5.61342 5.62552 5.64767 5.65624 5.68241 5.71011 5.72709 5.74483 5.75203 5.76229 5.78014 5.78384 5.79288 5.83003 5.85695 5.86310 5.87585 5.89147 5.90982 6.90888 6.91269 6.92403 6.93648 6.97004 6.99804 7.00486 7.01342 7.01775 7.02535 7.03269 7.05181 7.05910 7.06590 7.11308 7.11483 7.12395 7.18404 14.34822 14.35442 14.36368 14.36508 14.36860 14.39015 14.39689 14.40406 14.40786 14.41541 14.41698 14.41819 14.42308 14.42885 14.43847 14.44303 14.44418 14.45643 14.46546 14.47093 14.47715 14.48469 14.48748 14.49811 14.49961 14.50928 14.51411 14.65598 14.66451 14.66696 14.67034 14.67982 14.69026 14.69723 14.70843 14.71247 15.02758 15.03418 15.03886 15.04032 15.06525 15.07518 15.07838 15.08291 15.08868 49.99549 50.01152 50.02324 50.03147 50.03584 50.06528 50.07161 50.08189 50.09797 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 -0.671335 0.229788 0.423619 0.505847 0.368954 0.327606 -0.743253 0.469609 -0.740777 0.343481 0.261820 0.416050 -0.694985 0.337498 -0.769859 0.262737 -0.692110 0.366977 -0.765325 0.510512 0.249990 -0.728367 0.460620 0.267828 -0.663482 0.335079 0.331480 -0.00000 -0.3201 1.4993 -0.7418 1.7031 -54.8113 -54.8608 -57.3415 -1.7148 4.9318 0.2741 0.8599 0.8104 -1.6703 -1.7148 4.9318 0.2741 -18.4914 32.4645 -2.2400 2.2132 44.5930 -20.2057 2.6012 -44.5578 6.0698 -6.4636 -1010.1576 -805.1239 -589.8780 64.0266 80.2531 -46.0401 5.8485 18.2320 3.1518 -302.8077 -295.5502 -216.2163 -8.4711 -4.1995 -23.5033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3185061 RMSD=8.692e-09 Dipole=-0.1632137,-0.5544317,-0.3390591 Quadrupole=-1.1560117,-0.8125226,1.9685342,-1.6810167,2.9063407,1.4351644 PG=C01 [X(H18O9)] 0 0.0868309258 1.2136882368 -3.0961464929 0 -0.5123150064 1.2208895201 -3.8474102467 0 0.2562294719 0.2736030575 -2.8776319194 0 -1.638579613 1.4078675323 0.0887369466 0 -1.8815839082 -0.9325755976 -0.0290468368 0 1.6300779505 -1.461952699 0.7245093436 0 1.5545219696 1.5904103537 1.153943781 0 0.9090758916 1.2271152088 1.8214194716 0 -0.5076282725 2.3302983162 -0.6394416337 0 0.3153892133 2.2468497695 -0.1249399938 0 2.1667760219 2.1599506479 1.6291645805 0 -0.2955331368 2.035485956 -1.5487289835 0 -1.4969492125 -1.8089111533 -0.2275103775 0 -0.9383582304 -1.6840454212 -1.0153979165 0 -2.218668657 0.7717835923 0.6021678543 0 -3.0979900277 1.1593068793 0.6405580407 0 2.0752079538 -0.9441059419 0.0288836262 0 2.063786823 -0.0233961127 0.3539592034 0 0.5882003562 -1.3179696584 -2.119630536 0 1.2156175408 -1.1655801307 -1.3543926138 0 0.9889716998 -2.0016040196 -2.6654710174 0 0.218784723 -2.2029483529 1.7530164471 0 -0.4776948936 -2.1825170932 1.0391598031 0 0.1688366607 -3.0611256361 2.1835814539 0 -0.3013510323 0.4211823639 2.6505255878 0 -1.1098110556 0.5617767372 2.1228607171 0 -0.1227568308 -0.5338454959 2.5717107125