Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 9Agua-BF3 CONF24 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4909,-1.8154,-.6211;-.0266,-1.1756,.5275;.2888,-2.9253,-.9067;-1.8284,-2.1805,-.4375;-.435,-.8973,-1.8032;.5177,-.6704,-2.1567;-.9745,-.0081,-1.6984;3.0481,-1.1167,-.01;1.4746,2.0928,.6087;.6628,-.3484,2.8365;-1.7297,1.22,-1.5101;-1.1065,1.8204,-1.0403;1.8478,-.3232,-2.6535;2.162,-1.0538,-3.1982;-2.3791,.9738,-.8205;2.4422,-.3158,-1.8541;2.2545,1.6681,1.0359;2.8538,2.3878,1.2596;3.3287,-.3174,-.4672;2.9602,.417,.073;.8231,.5447,3.1562;1.4089,.9359,2.4784;-3.194,.3139,.6949;-2.9864,-.6224,.5948;-4.1546,.3568,.7477;-1.3833,1.9189,2.2293;-.6684,1.3758,2.6255;-2.0027,1.2868,1.8279;-.0584,2.6798,.0682;-.0848,3.6378,-.0284;-.5799,2.476,.894; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212136/Gau-31606.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212136/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF24 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -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 R32 R33 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 15 16 17 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 29 14 16 23 19 18 20 22 20 22 27 24 25 28 27 28 31 30 31 1.3944 1.3862 1.3985 1.4978 1.0412 1.0454 1.4617 1.454 0.9627 0.9855 1.7283 0.9621 0.9847 0.9787 1.7509 0.964 0.9962 1.8428 1.6459 0.9629 1.7293 1.8254 0.9833 0.9775 1.7879 0.9642 0.963 1.9103 0.9814 0.9718 1.655 0.9632 0.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 9 18 18 20 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 9 9 9 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 18 20 22 20 22 22 16 20 20 22 27 27 24 25 28 25 28 28 28 31 31 12 30 31 30 31 31 110.4763 109.2754 110.8803 110.8549 107.8873 107.4197 115.8318 115.0177 108.7211 104.3648 102.9083 103.7167 107.9726 105.7811 105.3435 164.3448 105.7275 113.1642 98.5608 114.5908 113.8639 109.8104 104.1227 104.4783 105.0942 103.9402 101.1809 96.211 99.6207 118.0465 91.6983 105.2868 114.9541 124.5306 105.7294 99.1149 101.252 124.2134 113.1719 97.7823 114.0926 96.367 105.7737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 17 11 13 17 17 21 23 26 5 5 17 11 13 17 17 21 23 26 6 7 9 12 16 20 22 27 28 31 6 7 9 12 16 20 22 27 28 31 13 11 29 29 19 19 21 26 26 29 13 11 29 29 19 19 21 26 26 29 9 9 1 2 1 1 1 1 2 1 9 9 1 2 1 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3113 174.9529 170.8845 176.1469 177.738 173.0001 178.9461 181.4931 172.3981 180.9368 181.6015 170.9644 186.901 181.3468 180.7393 186.5531 190.0543 166.5099 182.4255 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 14 14 9 9 18 18 22 22 9 9 18 18 20 20 18 18 18 20 20 20 22 22 22 7 12 11 11 11 10 10 22 22 15 15 24 24 25 25 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 11 11 15 15 15 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 15 15 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 30 31 9 30 31 8 20 8 20 8 16 8 16 8 16 10 27 10 27 10 27 12 30 31 12 30 31 12 30 31 23 23 24 25 28 28 31 28 31 27 31 27 31 27 31 9 12 30 9 12 30 70.5261 -57.7491 -50.5746 -178.8498 -170.1344 61.5904 84.8926 -22.8901 -46.47 -154.2528 80.1134 -32.4853 -148.8179 98.5833 -0.4024 149.06 -101.5657 104.6292 -105.9084 3.4659 44.4785 -64.4543 -69.192 -178.1248 -105.789 2.9151 132.4488 -118.847 2.7165 111.4206 96.1458 -5.4746 -153.2523 105.1273 -20.9608 -122.5812 153.3152 3.6377 -106.1111 22.6066 -127.0709 123.1803 -90.397 119.9254 10.1766 46.3966 -62.1417 -60.0952 -173.2551 55.5709 6.2034 -96.7339 111.1304 8.193 -103.8519 -2.573 -4.1794 97.0994 132.9362 -125.7849 -10.4598 114.5174 -127.6619 -117.8333 7.1439 124.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1086.3673215835 31 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= 394 RedAO= T EigKep= 1.45D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 68 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00119 0.00223 0.00285 0.00342 0.00369 0.00471 0.00566 0.00583 0.00833 0.00885 0.00950 0.01136 0.01328 0.01508 0.01540 0.01744 0.01794 0.02045 0.02424 0.02753 0.03109 0.03207 0.03530 0.03816 0.04005 0.04023 0.04492 0.04601 0.04820 0.04972 0.05170 0.05366 0.05488 0.05702 0.05933 0.06108 0.06229 0.06398 0.06650 0.06883 0.07044 0.07113 0.07149 0.07619 0.07892 0.08014 0.08242 0.08938 0.09191 0.09476 0.09742 0.10032 0.10648 0.11191 0.11946 0.12162 0.12758 0.13719 0.15277 0.22097 0.23037 0.25668 0.27119 0.32133 0.33119 0.39528 0.41223 0.42684 0.45472 0.46440 0.47266 0.48347 0.48659 0.49887 0.50265 0.50411 0.52580 0.53444 0.54734 0.54852 0.55053 0.55084 0.55544 0.56317 0.59292 0.77142 -1.09846431e-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 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.68820 2.63295 2.65882 2.81153 1.93750 1.96725 2.89628 2.80116 1.83061 1.85942 3.36174 1.83083 1.85743 1.85321 3.40702 1.82563 1.87107 3.43054 3.28233 1.82353 3.39195 3.48595 1.85332 1.85028 3.43624 1.83528 1.82429 3.51718 1.85601 1.84487 3.29844 1.82476 1.87224 1.90659 1.90223 1.93223 1.94098 1.89467 1.88733 2.00894 2.04448 1.89972 1.92252 1.79920 1.82619 1.92801 1.76680 1.84677 2.84955 1.86256 2.07042 1.70609 2.16492 2.10360 1.48697 1.67256 1.81300 1.88532 1.81419 1.75189 1.71469 1.67332 2.17431 1.48656 1.85329 2.01046 2.19472 1.82640 1.67522 1.81130 2.06821 2.05861 1.75521 2.01036 1.60863 1.85445 3.07616 3.19017 2.92703 3.05484 2.92998 3.02743 3.00351 3.07337 3.05313 2.92861 3.14998 3.11567 3.00414 3.30977 3.19996 3.20992 3.27844 3.30952 3.04022 3.18825 1.02219 -1.24443 -1.07047 2.94609 3.10495 0.83833 1.52455 -0.42598 -0.81664 -2.76718 1.23413 -0.71803 -2.73993 1.59109 0.04896 2.69011 -1.71731 1.91983 -1.72220 0.15356 0.39176 -1.44261 -1.58061 2.86821 -1.31332 0.42055 2.48752 -2.06180 0.34427 2.07814 1.51967 -0.24545 -2.78231 1.73575 -0.54669 -2.31182 2.83740 0.22048 -1.77570 0.17979 -2.43712 1.84988 -1.29130 2.37497 0.37878 0.46619 -1.54495 -0.59151 -2.58615 1.41352 0.29558 -1.52325 2.13036 0.31154 -1.67821 0.03984 -0.05121 1.66684 2.35542 -2.20972 -0.32870 1.73803 -2.51088 -2.17129 -0.10455 1.92972 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00029 0.00021 0.00047 0.00039 -0.00013 -0.00037 -0.00023 0.00014 -0.00011 0.00003 -0.00024 -0.00022 -0.00033 -0.00031 0.00012 -0.00006 0.00037 0.00019 -0.00012 -0.00030 -0.00032 -0.00061 -0.00054 -0.00083 -0.00014 -0.00043 0.00015 0.00006 0.00021 0.00028 0.00019 0.00034 0.00036 0.00027 0.00042 0.00005 0.00007 0.00027 -0.00009 -0.00001 0.00032 0.00025 0.00040 0.00033 -0.00001 0.00009 0.00029 0.00039 -0.00025 -0.00015 -0.00025 -0.00036 0.00012 -0.00027 -0.00038 0.00010 2.68826 2.63293 2.65880 2.81158 1.93748 1.96720 2.89635 2.80132 1.83061 1.85945 3.36164 1.83085 1.85746 1.85317 3.40644 1.82563 1.87109 3.43058 3.28215 1.82353 3.39214 3.48652 1.85330 1.85025 3.43630 1.83526 1.82430 3.51797 1.85600 1.84483 3.29843 1.82476 1.87224 1.90657 1.90224 1.93223 1.94099 1.89464 1.88736 2.00897 2.04461 1.89959 1.92242 1.79936 1.82625 1.92806 1.76673 1.84682 2.84945 1.86247 2.07022 1.70588 2.16513 2.10394 1.48693 1.67251 1.81300 1.88508 1.81421 1.75218 1.71482 1.67364 2.17459 1.48635 1.85328 2.01020 2.19469 1.82640 1.67537 1.81134 2.06812 2.05822 1.75527 2.01081 1.60863 1.85448 3.07632 3.19008 2.92768 3.05503 2.93018 3.02716 3.00336 3.07357 3.05268 2.92836 3.15014 3.11556 3.00402 3.30952 3.19992 3.20966 3.27868 3.30975 3.04036 3.18825 1.02123 -1.24537 -1.07140 2.94519 3.10401 0.83742 1.52462 -0.42603 -0.81658 -2.76724 1.23442 -0.71783 -2.73946 1.59148 0.04883 2.68974 -1.71754 1.91996 -1.72231 0.15359 0.39152 -1.44282 -1.58094 2.86790 -1.31320 0.42049 2.48789 -2.06161 0.34415 2.07784 1.51936 -0.24607 -2.78285 1.73491 -0.54683 -2.31225 2.83755 0.22054 -1.77549 0.18007 -2.43693 1.85021 -1.29094 2.37524 0.37920 0.46624 -1.54489 -0.59124 -2.58624 1.41351 0.29589 -1.52300 2.13076 0.31187 -1.67823 0.03993 -0.05092 1.66723 2.35517 -2.20986 -0.32895 1.73768 -2.51076 -2.17156 -0.10493 1.92981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001735 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.131183e-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 R32 R33 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 15 16 17 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 29 14 16 23 19 18 20 22 20 22 27 24 25 28 27 28 31 30 31 1.4225 1.3933 1.407 1.4878 1.0253 1.041 1.5326 1.4823 0.9687 0.984 1.779 0.9688 0.9829 0.9807 1.8029 0.9661 0.9901 1.8154 1.7369 0.965 1.7949 1.8447 0.9807 0.9791 1.8184 0.9712 0.9654 1.8612 0.9822 0.9763 1.7455 0.9656 0.9907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 9 18 18 20 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 9 9 9 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 18 20 22 20 22 22 16 20 20 22 27 27 24 25 28 25 28 28 28 31 31 12 30 31 30 31 31 109.2394 108.9898 110.7084 111.2099 108.5565 108.1363 115.104 117.1399 108.8458 110.1523 103.0864 104.6332 110.4666 101.23 105.8121 163.2674 106.717 118.6261 97.752 124.0407 120.5276 85.1973 95.8305 103.8773 108.021 103.9456 100.3757 98.2443 95.8742 124.5788 85.1737 106.1856 115.1908 125.7481 104.6449 95.9833 103.7798 118.4997 117.9494 100.5662 115.1854 92.1679 106.2521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 17 11 13 17 17 21 23 26 5 5 17 11 13 17 17 21 23 6 7 9 12 16 20 22 27 28 31 6 7 9 12 16 20 22 27 28 13 11 29 29 19 19 21 26 26 29 13 11 29 29 19 19 21 26 26 9 9 1 2 1 1 1 1 2 1 9 9 1 2 1 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.7832 167.7066 175.0294 167.8755 173.4592 172.0883 176.0914 174.9317 167.7968 180.4808 178.5149 172.1245 189.6356 183.3444 183.9147 187.8409 189.6217 174.192 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 14 14 9 9 18 18 22 22 9 9 18 18 20 20 18 18 18 20 20 20 22 22 22 7 12 11 11 11 10 10 22 22 15 15 24 24 25 25 27 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 11 11 15 15 15 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 15 15 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 30 31 9 30 31 8 20 8 20 8 16 8 16 8 16 10 27 10 27 10 27 12 30 31 12 30 31 12 30 31 23 23 24 25 28 28 31 28 31 27 31 27 31 27 31 9 12 30 9 12 58.5672 -71.3007 -61.3334 168.7987 177.9005 48.0326 87.3503 -24.4071 -46.7903 -158.5477 70.7106 -41.1403 -156.9863 91.1627 2.805 154.1321 -98.3946 109.9979 -98.675 8.7983 22.446 -82.6554 -90.5623 164.3363 -75.2475 24.0958 142.5243 -118.1324 19.7255 119.0687 87.0709 -14.0635 -159.4147 99.4509 -31.3231 -132.4574 162.5709 12.6327 -101.7401 10.3012 -139.6369 105.9902 -73.9862 136.0756 21.7028 26.7107 -88.5194 -33.8911 -148.1753 80.9888 16.9354 -87.2758 122.0609 17.8497 -96.1545 2.2825 -2.9339 95.5031 134.9556 -126.6074 -18.8331 99.582 -143.8627 -124.4056 -5.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0329034598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4909,-1.8154,-.6211;-.0266,-1.1756,.5275;.2888,-2.9253,-.9067;-1.8284,-2.1805,-.4375;-.4349,-.8973,-1.8032;.5177,-.6704,-2.1567;-.9745,-.0081,-1.6984;3.0481,-1.1167,-.01;1.4746,2.0928,.6087;.6628,-.3484,2.8365;-1.7297,1.22,-1.5101;-1.1065,1.8204,-1.0403;1.8478,-.3232,-2.6535;2.162,-1.0538,-3.1982;-2.3791,.9738,-.8205;2.4422,-.3158,-1.8541;2.2545,1.6681,1.0359;2.8538,2.3878,1.2596;3.3286,-.3174,-.4672;2.9602,.417,.073;.8231,.5447,3.1562;1.4089,.9359,2.4784;-3.194,.3139,.6949;-2.9864,-.6224,.5948;-4.1545,.3568,.7477;-1.3833,1.9189,2.2293;-.6684,1.3757,2.6255;-2.0027,1.2868,1.8279;-.0584,2.6798,.0682;-.0849,3.6378,-.0285;-.5799,2.476,.894; 0.000000 1.394364 0.000000 1.386180 2.284303 0.000000 1.398545 2.277643 2.292977 0.000000 1.497833 2.382546 2.332474 2.335308 0.000000 2.164839 2.785039 2.588353 3.277281 1.041154 0.000000 2.158851 2.686252 3.276094 2.652955 1.045368 1.695718 0.000000 3.658699 3.121841 3.418858 5.009453 3.923671 3.348160 4.501183 0.000000 4.544235 3.597604 5.374415 5.501451 4.290080 4.024729 3.966708 3.627600 0.000000 3.929097 2.547694 4.559763 4.503502 4.799283 5.005625 4.833347 3.792320 3.403186 0.000000 3.396838 3.576473 4.649959 3.566987 2.499060 3.007098 1.453964 5.526092 3.939430 5.203542 0.000000 3.711322 3.549673 4.948425 4.109957 2.901587 3.176286 1.947836 5.191227 3.075017 4.781591 0.984706 0.000000 3.439067 3.789297 3.500403 4.677102 2.502733 1.461704 2.996213 3.009685 4.076545 5.616425 4.060519 3.990735 0.000000 3.776162 4.322675 3.501720 4.981405 2.952035 1.983780 3.630536 3.309626 4.986617 6.257946 4.813059 4.858128 0.963976 0.000000 3.374093 3.459931 4.725272 3.224800 2.871664 3.588910 1.925510 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0.000000 4.498417 3.668125 5.784736 4.382798 4.770291 5.188221 4.241294 4.438708 3.122715 2.209009 3.940955 3.468949 6.015323 6.839334 3.538152 5.587725 3.433281 4.038836 4.897540 4.299386 1.818378 2.185358 3.200725 3.454439 3.980274 0.982157 0.000000 4.397230 4.043982 5.762187 3.914193 4.506344 5.143226 3.794496 5.239357 3.973871 3.219660 3.178753 2.963944 6.227564 7.051184 2.488192 6.037382 4.528984 5.211038 5.756465 5.255362 3.188455 3.555941 1.861212 2.438454 2.548622 0.976263 1.550021 0.000000 5.014725 4.569343 6.292730 5.322574 4.376417 4.433695 3.568251 4.624215 1.778954 3.940503 2.774715 1.802917 4.843460 5.806441 3.069742 4.646339 2.742442 3.263949 4.606501 3.850774 3.778075 3.279858 4.158552 4.571086 4.965618 2.721214 2.938187 3.069619 0.000000 5.924361 5.531737 7.201753 6.178550 5.190206 5.223671 4.323889 5.525746 2.389002 4.856746 3.325655 2.380049 5.542639 6.507719 3.627209 5.400599 3.364699 3.671908 5.425162 4.629033 4.607400 4.084470 4.748303 5.283168 5.456455 3.238122 3.626006 3.639993 0.965620 0.000000 4.935438 4.417121 6.279854 5.032990 4.545647 4.784078 3.733571 4.777384 2.189211 3.531547 2.920842 2.089792 5.404935 6.345995 2.889204 5.157478 3.025044 3.567833 4.926401 4.185631 3.285230 3.001464 3.559443 4.048556 4.344340 1.745461 2.090135 2.193511 0.990749 1.565085 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8649,-.8079,-.4517;-1.0697,.0454,-1.2661;-3.21,-.6118,-.7577;-1.4813,-2.1428,-.676;-1.6578,-.5024,.9896;-1.8741,.4611,1.2655;-.7432,-.7742,1.4059;-1.0489,2.0553,-1.038;2.1672,2.0305,.4938;.6841,.3813,-1.9983;.5187,-1.201,2.056;1.2076,-.5087,1.9454;-2.0989,1.9225,1.6687;-3.0399,2.1396,1.6413;.8201,-1.943,1.49;-1.6897,2.3989,.9033;1.8457,2.6584,-.1922;2.4876,3.3778,-.2327;-.8907,2.8834,-.5609;.0759,2.8783,-.395;1.5825,.6922,-2.1855;1.6988,1.4545,-1.5821;1.0998,-3.0515,.0798;.2297,-2.9138,-.329;1.2164,-4.0073,.1489;3.0324,-1.101,-.6128;2.553,-.5297,-1.2519;2.4119,-1.8293,-.419;2.5533,.5905,1.4643;3.2793,.653,2.0979;2.8572,-.0306,.7548; 0.4960681 0.4243901 0.3262420 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 1.51803736e+00 9.21843398e-01 1.51169545e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 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 -0.001198480 0.005451471 -0.006163225 0.004191607 0.005480161 0.007439924 0.006139688 -0.007470040 -0.002054617 -0.009011643 -0.001279267 0.001761803 0.000170661 0.001333518 -0.001560607 -0.003483554 -0.001816427 0.002223732 0.001826585 -0.003582923 0.000505608 -0.000496856 -0.003221976 0.001453911 -0.001286959 0.000844017 -0.000593895 -0.000805048 -0.004179130 -0.001094427 -0.001945514 0.002057606 -0.001260819 0.000668321 0.001060259 0.000383674 0.001312083 0.001537203 -0.001582434 0.000755918 -0.001278296 -0.002082292 -0.001183716 -0.000278996 0.001533653 0.000249189 -0.000017711 0.000108983 0.000168575 -0.001994328 0.000801715 0.002139990 0.001810235 0.000766301 0.002082066 0.000321922 -0.000973909 -0.000657989 0.001999070 0.001528302 -0.000683904 0.001309017 0.002664824 0.002216299 0.001366313 -0.002341866 0.002078788 0.003034144 -0.000160773 0.001985489 -0.004752768 -0.000949432 -0.002937762 0.000697759 0.000600176 -0.000830594 0.001556614 0.001533334 0.000839349 -0.000579653 0.001206790 -0.002822829 -0.001710607 -0.001706540 0.000010785 -0.000777175 -0.000546342 0.000277242 0.002582803 -0.000805760 0.000232213 0.000497186 -0.000635793 0.009011643 0.002514425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04276087428 -1013.04277289571 -0.000012021432 -1013.04277293741 -0.000000041704 -1013.04277300704 -0.000000069625 -1013.04277300946 -0.000000002421 -1013.04277300960 -0.000000000136 -1013.04277300966 -0.000000000066 -1013.04277301 7 1.009740184198e+03 -4.578513977473e+03 1.466690260182e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT64474.500S Fri Sep 30 01:27:01 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 28 29 30 31 B F F F 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 0.936811 -0.397402 -0.408811 -0.429901 -0.956482 0.593667 0.576174 0.298219 0.410429 0.301962 -0.767947 0.410517 -0.789893 0.328887 0.382675 0.472374 -0.745181 0.335354 -0.707577 0.422372 -0.673471 0.381847 -0.666145 0.318927 0.350822 -0.783037 0.403777 0.388556 -0.766416 0.343396 0.435499 -0.00000 -24.65807 -24.65798 -24.65035 -19.16426 -19.14075 -19.13596 -19.13281 -19.13193 -19.13017 -19.12352 -19.12073 -19.11531 -6.87510 -1.21288 -1.17044 -1.16655 -1.06485 -1.03370 -1.02893 -1.02554 -1.01726 -1.01294 -1.00942 -1.00526 -0.99531 -0.59981 -0.58300 -0.55581 -0.54976 -0.54799 -0.54279 -0.53795 -0.53184 -0.53019 -0.52693 -0.52379 -0.51132 -0.50361 -0.44760 -0.43950 -0.43262 -0.42920 -0.42530 -0.41354 -0.41108 -0.40719 -0.40174 -0.39757 -0.39603 -0.38300 -0.38004 -0.37672 -0.37067 -0.33981 -0.33725 -0.33443 -0.33179 -0.32783 -0.32418 -0.32187 -0.31551 -0.00513 0.01922 0.02321 0.03204 0.05276 0.06429 0.07801 0.07934 0.08847 0.10401 0.10786 0.11489 0.12289 0.12371 0.12726 0.13500 0.14596 0.15222 0.15917 0.16324 0.17090 0.17322 0.17774 0.18127 0.18895 0.19084 0.19827 0.20250 0.20622 0.21433 0.22169 0.22772 0.23011 0.23522 0.24061 0.24165 0.24691 0.24890 0.25295 0.26091 0.26578 0.27073 0.27252 0.27661 0.27969 0.28306 0.28564 0.29008 0.29473 0.29567 0.29954 0.30784 0.31218 0.31241 0.31750 0.32452 0.34680 0.35541 0.36334 0.36782 0.38374 0.39094 0.40073 0.40745 0.42894 0.43139 0.44907 0.45716 0.46978 0.47813 0.50536 0.51031 0.51281 0.52324 0.52850 0.53393 0.53872 0.54949 0.55194 0.56697 0.57257 0.58192 0.58703 0.59532 0.60201 0.61431 0.62488 0.64158 0.65186 0.65678 0.65927 0.68349 0.70451 0.70628 0.73683 0.77576 0.93033 0.94580 0.95792 0.96378 0.96891 0.98113 0.98683 0.99355 1.00450 1.01290 1.02145 1.02869 1.03525 1.04630 1.05149 1.05489 1.05909 1.06536 1.08022 1.08558 1.09602 1.10635 1.11328 1.12232 1.12668 1.13513 1.14946 1.17366 1.18726 1.23262 1.23638 1.26002 1.26615 1.27426 1.28769 1.29753 1.31154 1.31983 1.32571 1.33385 1.33995 1.34552 1.35814 1.36644 1.37275 1.38407 1.38595 1.39328 1.40640 1.41240 1.42137 1.43256 1.43694 1.44189 1.46036 1.47117 1.47908 1.48575 1.51712 1.51836 1.53295 1.53489 1.54634 1.56854 1.57070 1.58127 1.59578 1.60724 1.62259 1.63165 1.63639 1.65875 1.66269 1.67999 1.70826 1.71650 1.73836 1.74902 1.75302 1.78120 1.79308 1.81702 1.82978 1.86850 1.88434 1.98005 2.01151 2.02279 2.03160 2.04506 2.04641 2.08804 2.11734 2.13410 2.18253 2.23147 2.24372 2.26128 2.28028 2.30027 2.30814 2.34815 2.34908 2.36233 2.37126 2.38888 2.39734 2.43600 2.45328 2.46764 2.54406 2.56142 2.60818 2.65000 2.66228 2.68490 2.69766 2.71685 2.72644 2.73626 2.75985 2.76928 2.79690 2.80608 2.82741 2.83889 2.87329 2.91183 3.07154 3.08353 3.09384 3.09834 3.10401 3.10744 3.11119 3.13432 3.13451 3.13750 3.15312 3.15820 3.17447 3.18492 3.21034 3.22324 3.23212 3.26481 3.29543 3.31027 3.31221 3.32269 3.33969 3.34132 3.35724 3.38149 3.46799 3.60393 3.67929 3.70642 3.70731 3.71431 3.72412 3.72979 3.75582 3.77616 3.79682 3.79846 3.80915 3.81540 3.83096 3.83423 3.87678 3.89018 3.90947 3.91527 3.91961 3.92338 3.93687 3.94094 3.94754 3.95151 3.95350 3.96985 4.08270 4.23347 4.25010 4.39284 4.65427 4.66587 4.99259 5.00051 5.00757 5.01682 5.01949 5.03913 5.05480 5.08793 5.09681 5.35035 5.37270 5.40563 5.42252 5.44537 5.45860 5.48145 5.52746 5.55817 5.63253 5.64809 5.65146 5.66100 5.67223 5.69633 5.73294 5.76247 5.79598 6.32420 6.32537 6.35204 6.39789 6.42598 6.45382 6.50049 6.64069 6.68020 14.55053 49.87775 49.89116 49.90185 49.90597 49.92237 49.93684 49.94841 49.94906 49.97173 66.83021 66.84135 66.84602 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 28 29 30 31 B F F F 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 1.023465 -0.463085 -0.413443 -0.437587 -0.928119 0.575829 0.618054 0.289435 0.398031 0.343388 -0.793544 0.414282 -0.750780 0.330121 0.386710 0.415668 -0.756431 0.356432 -0.687122 0.411690 -0.724109 0.378190 -0.697409 0.329307 0.360370 -0.775791 0.384606 0.401440 -0.752286 0.351268 0.411418 -0.00000 2.09349091e+00 2.64971370e-01 2.07369715e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3211 0.6735 5.2708 7.5199 -83.7952 -65.9371 -96.1021 1.8899 7.3685 3.1159 -1.8504 16.0077 -14.1573 1.8899 7.3685 3.1159 18.1793 -74.1469 9.6811 55.6109 78.3276 75.6231 1.3226 -0.4007 9.7257 -3.8874 -1922.2873 -1207.7732 -924.2946 53.2922 80.7841 52.3679 14.4495 104.3288 44.9117 -460.9159 -417.3940 -435.6482 24.0554 -15.5958 6.5099 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.042773 1.612E-9 1.204E-5 10.075018,2.492584,-12.5676019,4.6300072,-2.9113345,1.3302318 C01 [X(B1F3H18O9)] -0.4067832 2.8712285 -0.5862664 0.000013163 0.000017706 0.000013544 -0.000009513 -0.000014311 -0.000005507 -0.000007732 -0.000004158 0.000004443 -0.000002943 -0.000001163 0.000011033 0.000000665 0.000003546 -0.000000254 -0.000023674 0.000007018 0.000015957 0.000016920 -0.000020003 -0.000006941 0.000004902 0.000006996 -0.000008638 0.000006736 -0.000000531 -0.000007710 -0.000003700 -0.000003530 -0.000010496 -0.000029644 -0.000006996 0.000019783 0.000009350 -0.000020417 0.000004579 -0.000004046 -0.000011337 -0.000016048 -0.000002394 -0.000001579 0.000000024 0.000008362 0.000025123 0.000002324 0.000000076 -0.000001660 0.000025974 0.000007158 -0.000006320 -0.000002706 -0.000000485 0.000004615 -0.000009473 -0.000007207 0.000009655 0.000000802 0.000003353 -0.000020252 -0.000028787 0.000009822 0.000019131 0.000006724 0.000001772 0.000003574 0.000001528 0.000000352 -0.000007570 -0.000030889 -0.000000248 0.000011067 0.000014810 -0.000006305 -0.000005547 0.000018116 0.000003341 -0.000002989 -0.000000840 0.000002888 -0.000008474 0.000006193 0.000016525 0.000019003 0.000008764 -0.000026685 0.000001936 -0.000016976 0.000021235 0.000003817 0.000008814 -0.000002042 0.000003650 -0.000018146 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4295,-1.9644,-.6066;.4172,-1.5561,.4611;.0171,-3.1865,-1.105;-1.7507,-2.0602,-.1324;-.4044,-.9658,-1.7092;.5208,-.7867,-2.1129;-.8778,-.055,-1.5359;2.3338,-.9789,.1684;1.5649,2.4634,.6688;.6004,-.4311,2.0187;-1.594,1.2304,-1.3566;-1.0058,1.8884,-.9241;1.9112,-.4383,-2.6557;2.2701,-1.1772,-3.1642;-2.268,1.0161,-.6772;2.4412,-.4032,-1.8201;2.3401,1.9744,1.0267;2.9502,2.6368,1.3734;3.0366,-.4158,-.1885;2.857,.4636,.2068;.7981,.2748,2.6522;1.4221,.8559,2.1708;-3.1544,.2577,.7138;-2.8196,-.642,.5663;-4.1147,.1808,.7749;-1.432,1.9033,2.245;-.6958,1.2971,2.48;-2.0797,1.3374,1.783;-.0589,2.9781,.1559;-.2143,3.9222,.0255;-.5915,2.7165,.9494; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 9Agua-BF3 CONF24 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4295,-1.9644,-.6066;.4172,-1.5561,.4611;.0171,-3.1865,-1.105;-1.7507,-2.0602,-.1324;-.4044,-.9658,-1.7092;.5208,-.7867,-2.1129;-.8778,-.055,-1.5358;2.3338,-.9789,.1684;1.5649,2.4634,.6688;.6004,-.4311,2.0187;-1.594,1.2304,-1.3566;-1.0058,1.8884,-.9241;1.9112,-.4383,-2.6557;2.2701,-1.1772,-3.1642;-2.268,1.0161,-.6772;2.4412,-.4032,-1.8201;2.3401,1.9744,1.0267;2.9502,2.6368,1.3734;3.0366,-.4158,-.1885;2.857,.4636,.2068;.7981,.2748,2.6522;1.4221,.8559,2.1708;-3.1544,.2577,.7138;-2.8196,-.642,.5663;-4.1147,.1808,.7749;-1.432,1.9033,2.245;-.6958,1.2971,2.48;-2.0796,1.3374,1.783;-.0589,2.9781,.1559;-.2143,3.9222,.0255;-.5915,2.7165,.9494; Optimization 9Agua-BF3 CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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-BF3/water/CONF24/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 R32 R33 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 15 16 17 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 12 15 29 14 16 23 19 18 20 22 20 22 27 24 25 28 27 28 31 30 31 1.4225 1.3933 1.407 1.4878 1.0253 1.041 1.5326 1.4823 0.9687 0.984 1.779 0.9688 0.9829 0.9807 1.8029 0.9661 0.9901 1.8154 1.7369 0.965 1.7949 1.8447 0.9807 0.9791 1.8184 0.9712 0.9654 1.8612 0.9822 0.9763 1.7455 0.9656 0.9907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 11 9 9 9 18 18 20 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 9 9 9 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 15 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 18 20 22 20 22 22 16 20 20 22 27 27 24 25 28 25 28 28 28 31 31 12 30 31 30 31 31 109.2394 108.9898 110.7084 111.2099 108.5565 108.1363 115.104 117.1399 108.8458 110.1523 103.0864 104.6332 110.4666 101.23 105.8121 163.2674 106.717 118.6261 97.752 124.0407 120.5276 85.1973 95.8305 103.8773 108.021 103.9456 100.3757 98.2443 95.8742 124.5788 85.1737 106.1856 115.1908 125.7481 104.6449 95.9833 103.7798 118.4997 117.9494 100.5662 115.1854 92.1679 106.2521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 17 11 13 17 17 21 23 26 5 5 17 11 13 17 17 21 23 26 6 7 9 12 16 20 22 27 28 31 6 7 9 12 16 20 22 27 28 31 13 11 29 29 19 19 21 26 26 29 13 11 29 29 19 19 21 26 26 29 9 9 1 2 1 1 1 1 2 1 9 9 1 2 1 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.7832 167.7066 175.0294 167.8755 173.4592 172.0883 176.0914 174.9317 167.7968 180.4808 178.5149 172.1245 189.6356 183.3444 183.9147 187.8409 189.6217 174.192 182.6732 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 14 14 9 9 18 18 22 22 9 9 18 18 20 20 18 18 18 20 20 20 22 22 22 7 12 11 11 11 10 10 22 22 15 15 24 24 25 25 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 11 11 15 15 15 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 15 15 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 30 31 9 30 31 8 20 8 20 8 16 8 16 8 16 10 27 10 27 10 27 12 30 31 12 30 31 12 30 31 23 23 24 25 28 28 31 28 31 27 31 27 31 27 31 9 12 30 9 12 30 58.5672 -71.3007 -61.3334 168.7987 177.9005 48.0326 87.3503 -24.4071 -46.7903 -158.5477 70.7106 -41.1403 -156.9863 91.1627 2.805 154.1321 -98.3946 109.9979 -98.675 8.7983 22.446 -82.6554 -90.5623 164.3363 -75.2475 24.0958 142.5243 -118.1324 19.7255 119.0687 87.0709 -14.0635 -159.4147 99.4509 -31.3231 -132.4574 162.5709 12.6327 -101.7401 10.3012 -139.6369 105.9902 -73.9862 136.0756 21.7028 26.7107 -88.5194 -33.8911 -148.1753 80.9888 16.9354 -87.2758 122.0609 17.8497 -96.1545 2.2825 -2.9339 95.5031 134.9556 -126.6074 -18.8331 99.582 -143.8627 -124.4056 -5.9905 110.5648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00056 0.00072 0.00120 0.00152 0.00171 0.00212 0.00253 0.00314 0.00368 0.00418 0.00445 0.00497 0.00505 0.00575 0.00651 0.00689 0.00710 0.00728 0.00825 0.00884 0.00927 0.00983 0.01031 0.01061 0.01125 0.01160 0.01191 0.01248 0.01332 0.01336 0.01370 0.01470 0.01559 0.01655 0.01687 0.01708 0.01786 0.01930 0.02013 0.02222 0.02417 0.02565 0.02717 0.02885 0.03228 0.03577 0.03916 0.04297 0.04537 0.04733 0.05201 0.06042 0.06527 0.06773 0.06950 0.07082 0.08035 0.09515 0.09937 0.14648 0.15351 0.19546 0.22140 0.26681 0.28430 0.29642 0.33930 0.36507 0.37321 0.39643 0.42344 0.42971 0.43578 0.45381 0.45720 0.46344 0.46834 0.48078 0.49705 0.50687 0.50962 0.52342 0.52626 0.52693 0.52742 0.55860 Angle between quadratic step and forces= 65.92 degrees. 1 2 3 0.00164510 0.00000234 0.00000000 0.00000208 0.00000076 0.00000076 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 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.68820 2.63295 2.65882 2.81153 1.93750 1.96725 2.89628 2.80116 1.83061 1.85942 3.36174 1.83083 1.85743 1.85321 3.40702 1.82563 1.87107 3.43054 3.28233 1.82353 3.39195 3.48595 1.85332 1.85028 3.43624 1.83528 1.82429 3.51718 1.85601 1.84487 3.29844 1.82476 1.87224 1.90659 1.90223 1.93223 1.94098 1.89467 1.88733 2.00894 2.04448 1.89972 1.92252 1.79920 1.82619 1.92801 1.76680 1.84677 2.84955 1.86256 2.07042 1.70609 2.16492 2.10360 1.48697 1.67256 1.81300 1.88532 1.81419 1.75189 1.71469 1.67332 2.17431 1.48656 1.85329 2.01046 2.19472 1.82640 1.67522 1.81130 2.06821 2.05861 1.75521 2.01036 1.60863 1.85445 3.07616 3.19017 2.92703 3.05484 2.92998 3.02743 3.00351 3.07337 3.05313 2.92861 3.14998 3.11567 3.00414 3.30977 3.19996 3.20992 3.27844 3.30952 3.04022 3.18825 1.02219 -1.24443 -1.07047 2.94609 3.10495 0.83833 1.52455 -0.42598 -0.81664 -2.76718 1.23413 -0.71803 -2.73993 1.59109 0.04896 2.69011 -1.71731 1.91983 -1.72220 0.15356 0.39176 -1.44261 -1.58061 2.86821 -1.31332 0.42055 2.48752 -2.06180 0.34427 2.07814 1.51967 -0.24545 -2.78231 1.73575 -0.54669 -2.31182 2.83740 0.22048 -1.77570 0.17979 -2.43712 1.84988 -1.29130 2.37497 0.37878 0.46619 -1.54495 -0.59151 -2.58615 1.41352 0.29558 -1.52325 2.13036 0.31154 -1.67821 0.03984 -0.05121 1.66684 2.35542 -2.20972 -0.32870 1.73803 -2.51088 -2.17129 -0.10455 1.92972 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 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-0.00044 0.00277 2.68810 2.63301 2.65885 2.81150 1.93744 1.96709 2.89631 2.80149 1.83059 1.85945 3.36198 1.83088 1.85740 1.85312 3.40674 1.82561 1.87120 3.43041 3.28091 1.82354 3.39201 3.48593 1.85328 1.85027 3.43591 1.83525 1.82430 3.51814 1.85603 1.84483 3.29867 1.82475 1.87222 1.90652 1.90231 1.93232 1.94090 1.89465 1.88733 2.00919 2.04492 1.89961 1.92161 1.79987 1.82628 1.92853 1.76708 1.84688 2.84864 1.86243 2.07051 1.70577 2.16481 2.10356 1.48756 1.67256 1.81302 1.88333 1.81415 1.75235 1.71472 1.67389 2.17770 1.48609 1.85328 2.00812 2.19417 1.82649 1.67566 1.81127 2.06828 2.05602 1.75487 2.01332 1.60843 1.85450 3.07635 3.18988 2.92831 3.05459 2.93066 3.02733 3.00284 3.07418 3.05275 2.92846 3.15028 3.11488 3.00408 3.30972 3.20031 3.20982 3.27830 3.31008 3.04043 3.18822 1.01957 -1.24762 -1.07305 2.94294 3.10247 0.83529 1.52566 -0.42504 -0.81615 -2.76686 1.23643 -0.71628 -2.73676 1.59371 0.04875 2.69008 -1.71699 1.92011 -1.72175 0.15436 0.39128 -1.44294 -1.58202 2.86695 -1.31371 0.41969 2.48744 -2.06235 0.34381 2.07721 1.51955 -0.24603 -2.78282 1.73478 -0.54695 -2.31253 2.83790 0.21927 -1.77547 0.18067 -2.43796 1.85048 -1.29107 2.37349 0.37874 0.46311 -1.54733 -0.58737 -2.58389 1.41525 0.29624 -1.52267 2.13105 0.31214 -1.67868 0.03980 -0.05099 1.66749 2.35093 -2.21378 -0.32900 1.73777 -2.50793 -2.17177 -0.10500 1.93249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.007859 0.001645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.575458e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1089.0625068167 31 31 31 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) -0.0337408959 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422536 0.000000 1.393299 2.295888 0.000000 1.406989 2.303433 2.310705 0.000000 1.487799 2.394568 2.339705 2.344435 0.000000 2.135206 2.688610 2.651219 3.271710 1.025283 0.000000 2.170328 2.813908 3.285240 2.598554 1.041024 1.680621 0.000000 3.034384 2.022961 3.444165 4.235850 3.320181 2.920316 3.751292 0.000000 5.020873 4.185252 6.120702 5.665433 4.614375 4.403486 4.143538 3.562422 0.000000 3.209982 1.930055 4.205934 3.578934 3.897839 4.147661 3.867988 2.593867 3.336218 0.000000 3.482117 3.887575 4.708244 3.514382 2.522430 3.018788 1.482311 4.757542 3.949821 4.355315 0.000000 3.908545 3.975891 5.180081 4.095445 3.020677 3.301482 2.041388 4.535129 3.078302 4.076726 0.982911 0.000000 3.465014 3.632682 3.680337 4.733568 2.556594 1.532647 3.029738 2.906289 4.426316 4.854719 4.093746 4.113499 0.000000 3.801173 4.089064 3.654338 5.112585 3.052058 2.077928 3.717565 3.339125 5.333202 5.496102 4.898528 5.014739 0.966083 0.000000 3.502648 3.888664 4.802751 3.166709 2.909638 3.617859 1.953779 5.086368 4.312368 4.194014 0.980677 1.553984 4.847206 5.620542 0.000000 3.485755 3.260365 3.759597 4.813048 2.902805 1.980007 3.349222 2.072970 3.896104 4.257403 4.377896 4.235023 0.990128 1.560434 5.049406 0.000000 5.084466 4.059732 6.047706 5.861320 4.864376 4.559601 4.586850 3.075441 0.983965 3.129964 4.659474 3.873948 4.423245 5.244107 5.005513 3.710397 0.000000 6.042580 4.982772 6.975347 6.813675 5.808124 5.456715 5.510173 3.860658 1.563837 3.917808 5.484561 4.635490 5.173913 5.966436 5.836078 4.438314 0.964969 0.000000 3.819258 2.929828 4.199338 5.062132 3.802110 3.189067 4.155472 0.968717 3.345242 3.287377 5.051454 4.710753 2.711893 3.165777 5.516129 1.736933 2.770311 3.430005 0.000000 4.166280 3.177536 4.807222 5.264534 4.043727 3.521685 4.153865 1.534921 2.425347 3.029105 4.779568 4.269694 3.146806 3.794812 5.229940 2.243384 1.794942 2.468225 0.980735 0.000000 4.140123 2.880584 5.167853 4.438710 4.691170 4.889760 4.522922 3.177907 3.051498 0.968836 4.765055 4.318232 5.470030 6.172963 4.586368 4.812542 2.812195 3.441711 3.682003 3.202252 0.000000 4.369960 3.122574 5.389423 4.886178 4.659384 4.675573 4.456309 2.864831 2.204700 1.534457 4.656212 4.066846 5.020956 5.771951 4.664057 4.307138 1.844683 2.478386 3.128934 2.463782 0.979123 0.000000 3.755826 4.013637 5.022783 2.838838 3.863935 4.752683 3.215804 5.652115 5.209410 4.034332 2.768948 3.155615 6.123530 6.820771 1.815362 6.177952 5.764857 6.584829 6.292523 6.036240 4.402248 4.839937 0.000000 2.972766 3.365014 4.161073 1.908447 3.334043 4.284584 2.921332 5.179717 5.373750 3.721672 2.950424 3.451609 5.727400 6.333138 2.144673 5.781657 5.803404 6.685177 5.909001 5.794461 4.275448 4.776029 0.971188 0.000000 4.482392 4.863454 5.651966 3.381456 4.609992 5.546544 3.984107 6.579983 6.121989 4.914696 3.463913 3.932893 6.961621 7.624142 2.493332 7.074940 6.704060 7.503468 7.240564 7.000572 5.260124 5.749853 0.965372 1.548494 0.000000 4.908742 4.309118 6.263223 4.632775 4.992364 5.480976 4.293827 5.176893 3.432105 3.103416 3.667546 3.197669 6.377877 7.242579 3.166237 6.070115 3.964579 4.527791 5.591819 4.962114 2.791237 3.041118 2.831821 3.349915 3.510703 0.000000 4.498417 3.668125 5.784736 4.382798 4.770291 5.188221 4.241294 4.438708 3.122715 2.209009 3.940955 3.468949 6.015323 6.839334 3.538152 5.587725 3.433281 4.038836 4.897540 4.299386 1.818378 2.185358 3.200725 3.454439 3.980274 0.982157 0.000000 4.397230 4.043982 5.762187 3.914193 4.506344 5.143226 3.794496 5.239357 3.973871 3.219660 3.178753 2.963944 6.227564 7.051184 2.488192 6.037382 4.528984 5.211038 5.756465 5.255362 3.188455 3.555941 1.861212 2.438454 2.548622 0.976263 1.550021 0.000000 5.014725 4.569343 6.292730 5.322574 4.376417 4.433695 3.568251 4.624215 1.778954 3.940503 2.774715 1.802917 4.843460 5.806441 3.069742 4.646339 2.742442 3.263949 4.606501 3.850774 3.778075 3.279858 4.158552 4.571086 4.965618 2.721214 2.938187 3.069619 0.000000 5.924361 5.531737 7.201753 6.178550 5.190206 5.223671 4.323889 5.525746 2.389002 4.856746 3.325655 2.380049 5.542639 6.507719 3.627209 5.400599 3.364699 3.671908 5.425162 4.629033 4.607400 4.084470 4.748303 5.283168 5.456455 3.238122 3.626006 3.639993 0.965620 0.000000 4.935438 4.417121 6.279854 5.032990 4.545647 4.784078 3.733571 4.777384 2.189211 3.531547 2.920842 2.089792 5.404935 6.345995 2.889204 5.157478 3.025044 3.567833 4.926401 4.185631 3.285230 3.001464 3.559443 4.048556 4.344340 1.745461 2.090135 2.193511 0.990749 1.565085 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8649,-.8079,-.4517;-1.0697,.0454,-1.2661;-3.21,-.6118,-.7577;-1.4813,-2.1428,-.676;-1.6578,-.5024,.9896;-1.8741,.4611,1.2655;-.7432,-.7742,1.4059;-1.0489,2.0553,-1.038;2.1672,2.0305,.4938;.6841,.3813,-1.9983;.5187,-1.201,2.056;1.2076,-.5087,1.9454;-2.0989,1.9225,1.6687;-3.0399,2.1396,1.6413;.8201,-1.943,1.49;-1.6897,2.3989,.9033;1.8457,2.6584,-.1922;2.4876,3.3778,-.2327;-.8907,2.8834,-.5609;.0759,2.8783,-.395;1.5825,.6922,-2.1855;1.6988,1.4545,-1.5821;1.0998,-3.0515,.0798;.2297,-2.9138,-.329;1.2164,-4.0073,.1489;3.0324,-1.101,-.6128;2.553,-.5297,-1.2519;2.4119,-1.8293,-.419;2.5533,.5905,1.4643;3.2793,.653,2.0979;2.8572,-.0306,.7548; 0.4960681 0.4243901 0.3262420 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= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 402 402 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04277300962 -1013.04277301 1 1.009740175353e+03 -4.578513975832e+03 1.466690267386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.43D+01 1.04D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D+00 1.33D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.11D-02 1.34D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.14D-05 7.25D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.58D-07 2.61D-05. 59 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.24D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.19D-13 3.25D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.95D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 533 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.237 -0.996 120.077 1.077 0.620 111.952 110.870 -0.180 112.901 1.711 0.736 103.876 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11223.400S Fri Sep 30 01:52:38 2022 -24.65807 -24.65798 -24.65035 -19.16426 -19.14075 -19.13596 -19.13281 -19.13193 -19.13017 -19.12352 -19.12073 -19.11531 -6.87510 -1.21288 -1.17044 -1.16655 -1.06485 -1.03370 -1.02893 -1.02553 -1.01726 -1.01294 -1.00942 -1.00526 -0.99531 -0.59980 -0.58300 -0.55581 -0.54976 -0.54799 -0.54279 -0.53795 -0.53184 -0.53019 -0.52693 -0.52379 -0.51132 -0.50361 -0.44760 -0.43950 -0.43262 -0.42920 -0.42530 -0.41354 -0.41108 -0.40719 -0.40174 -0.39757 -0.39603 -0.38300 -0.38004 -0.37672 -0.37067 -0.33981 -0.33725 -0.33443 -0.33179 -0.32783 -0.32418 -0.32187 -0.31551 -0.00513 0.01922 0.02321 0.03204 0.05276 0.06429 0.07801 0.07934 0.08847 0.10401 0.10786 0.11489 0.12289 0.12371 0.12726 0.13500 0.14596 0.15222 0.15917 0.16324 0.17090 0.17322 0.17774 0.18127 0.18895 0.19084 0.19827 0.20250 0.20622 0.21433 0.22169 0.22772 0.23011 0.23522 0.24061 0.24165 0.24691 0.24890 0.25295 0.26091 0.26578 0.27073 0.27252 0.27661 0.27969 0.28306 0.28564 0.29008 0.29473 0.29567 0.29954 0.30784 0.31218 0.31241 0.31750 0.32452 0.34680 0.35541 0.36334 0.36782 0.38374 0.39094 0.40073 0.40745 0.42894 0.43139 0.44907 0.45716 0.46978 0.47813 0.50536 0.51031 0.51281 0.52324 0.52850 0.53393 0.53872 0.54949 0.55194 0.56697 0.57257 0.58192 0.58703 0.59532 0.60201 0.61431 0.62488 0.64158 0.65186 0.65678 0.65927 0.68349 0.70451 0.70628 0.73683 0.77576 0.93033 0.94580 0.95792 0.96378 0.96891 0.98113 0.98683 0.99355 1.00450 1.01290 1.02145 1.02869 1.03525 1.04630 1.05149 1.05489 1.05909 1.06536 1.08022 1.08558 1.09602 1.10635 1.11328 1.12232 1.12668 1.13513 1.14946 1.17366 1.18726 1.23262 1.23638 1.26002 1.26615 1.27426 1.28769 1.29753 1.31154 1.31983 1.32571 1.33385 1.33995 1.34552 1.35814 1.36644 1.37275 1.38407 1.38595 1.39328 1.40640 1.41240 1.42137 1.43256 1.43694 1.44189 1.46036 1.47117 1.47908 1.48575 1.51712 1.51836 1.53295 1.53489 1.54634 1.56854 1.57070 1.58127 1.59578 1.60724 1.62259 1.63165 1.63639 1.65875 1.66269 1.67999 1.70826 1.71650 1.73836 1.74902 1.75302 1.78120 1.79308 1.81702 1.82978 1.86850 1.88434 1.98005 2.01151 2.02279 2.03160 2.04506 2.04641 2.08804 2.11734 2.13410 2.18253 2.23147 2.24372 2.26128 2.28028 2.30027 2.30814 2.34815 2.34908 2.36233 2.37126 2.38888 2.39734 2.43600 2.45328 2.46764 2.54406 2.56142 2.60818 2.65000 2.66228 2.68490 2.69766 2.71685 2.72644 2.73626 2.75985 2.76928 2.79690 2.80608 2.82741 2.83889 2.87329 2.91183 3.07154 3.08353 3.09384 3.09834 3.10401 3.10744 3.11119 3.13432 3.13451 3.13750 3.15312 3.15820 3.17447 3.18492 3.21034 3.22324 3.23212 3.26481 3.29543 3.31027 3.31221 3.32269 3.33969 3.34132 3.35724 3.38149 3.46799 3.60393 3.67929 3.70642 3.70731 3.71431 3.72412 3.72979 3.75582 3.77616 3.79682 3.79846 3.80915 3.81540 3.83096 3.83423 3.87678 3.89018 3.90947 3.91527 3.91961 3.92338 3.93687 3.94094 3.94754 3.95151 3.95350 3.96985 4.08270 4.23347 4.25010 4.39284 4.65427 4.66587 4.99259 5.00051 5.00757 5.01682 5.01949 5.03913 5.05480 5.08793 5.09681 5.35035 5.37270 5.40563 5.42252 5.44537 5.45860 5.48145 5.52746 5.55817 5.63253 5.64809 5.65146 5.66100 5.67223 5.69633 5.73294 5.76247 5.79598 6.32420 6.32537 6.35204 6.39789 6.42598 6.45382 6.50049 6.64069 6.68020 14.55053 49.87775 49.89116 49.90185 49.90597 49.92237 49.93684 49.94841 49.94906 49.97173 66.83021 66.84135 66.84602 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 28 29 30 31 B F F F 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 1.023464 -0.463085 -0.413443 -0.437587 -0.928119 0.575829 0.618054 0.289435 0.398031 0.343388 -0.793544 0.414282 -0.750780 0.330121 0.386710 0.415668 -0.756431 0.356432 -0.687121 0.411690 -0.724109 0.378190 -0.697409 0.329307 0.360370 -0.775791 0.384606 0.401440 -0.752286 0.351268 0.411418 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.023464 -0.463085 -0.413443 -0.437587 0.265765 0.007447 -0.004991 -0.001967 0.014004 -0.002531 -0.007732 0.010254 0.010401 -0.00000 2.09349047e+00 2.64971763e-01 2.07369718e+00 1.17237457e+02 -9.96047452e-01 1.20076524e+02 1.07675501e+00 6.20496753e-01 1.11951637e+02 -11.0618 -0.0009 -0.0009 -0.0004 12.0764 16.9918 34.6152 38.4290 42.1667 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 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2458 37.3273 42.0080 58.8801 61.8728 70.0574 81.1959 81.5834 99.3865 108.1363 120.3160 133.7104 145.7472 161.6236 177.4385 184.8029 196.5160 208.1126 215.4818 222.3268 224.7492 233.1415 244.1430 261.4879 268.4480 278.3704 323.7227 328.0088 346.6552 357.0146 376.8730 385.4281 416.4288 439.9938 454.2561 466.1095 471.3655 489.1675 493.6759 502.5046 513.2831 516.9162 551.1950 603.8755 616.8732 628.4959 699.2733 729.7159 741.4793 753.0027 788.3123 809.7637 851.9791 918.5239 934.2406 980.8937 1028.1044 1066.0717 1148.2956 1298.2638 1599.0190 1601.5253 1604.7367 1619.8208 1635.6352 1649.1113 1656.3936 1659.7825 1731.8260 2341.5215 2645.3272 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scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4295,-1.9644,-.6066;.4172,-1.5561,.4611;.0171,-3.1865,-1.105;-1.7507,-2.0602,-.1324;-.4044,-.9658,-1.7092;.5208,-.7867,-2.1129;-.8778,-.055,-1.5358;2.3338,-.9789,.1684;1.5649,2.4634,.6688;.6004,-.4311,2.0187;-1.594,1.2304,-1.3566;-1.0058,1.8884,-.9241;1.9112,-.4383,-2.6557;2.2701,-1.1772,-3.1642;-2.268,1.0161,-.6772;2.4412,-.4032,-1.8201;2.3401,1.9744,1.0267;2.9502,2.6368,1.3734;3.0366,-.4158,-.1885;2.857,.4636,.2068;.7981,.2748,2.6522;1.4221,.8559,2.1708;-3.1544,.2577,.7138;-2.8196,-.642,.5663;-4.1147,.1808,.7749;-1.432,1.9033,2.245;-.6958,1.2971,2.48;-2.0796,1.3374,1.783;-.0589,2.9781,.1559;-.2143,3.9222,.0255;-.5915,2.7165,.9494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 407 A 394 A 394 612 407 61 61 1089.0625068167 31 31 31 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) -0.0337408959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422536 0.000000 1.393299 2.295888 0.000000 1.406989 2.303433 2.310705 0.000000 1.487799 2.394568 2.339705 2.344435 0.000000 2.135206 2.688610 2.651219 3.271710 1.025283 0.000000 2.170328 2.813908 3.285240 2.598554 1.041024 1.680621 0.000000 3.034384 2.022961 3.444165 4.235850 3.320181 2.920316 3.751292 0.000000 5.020873 4.185252 6.120702 5.665433 4.614375 4.403486 4.143538 3.562422 0.000000 3.209982 1.930055 4.205934 3.578934 3.897839 4.147661 3.867988 2.593867 3.336218 0.000000 3.482117 3.887575 4.708244 3.514382 2.522430 3.018788 1.482311 4.757542 3.949821 4.355315 0.000000 3.908545 3.975891 5.180081 4.095445 3.020677 3.301482 2.041388 4.535129 3.078302 4.076726 0.982911 0.000000 3.465014 3.632682 3.680337 4.733568 2.556594 1.532647 3.029738 2.906289 4.426316 4.854719 4.093746 4.113499 0.000000 3.801173 4.089064 3.654338 5.112585 3.052058 2.077928 3.717565 3.339125 5.333202 5.496102 4.898528 5.014739 0.966083 0.000000 3.502648 3.888664 4.802751 3.166709 2.909638 3.617859 1.953779 5.086368 4.312368 4.194014 0.980677 1.553984 4.847206 5.620542 0.000000 3.485755 3.260365 3.759597 4.813048 2.902805 1.980007 3.349222 2.072970 3.896104 4.257403 4.377896 4.235023 0.990128 1.560434 5.049406 0.000000 5.084466 4.059732 6.047706 5.861320 4.864376 4.559601 4.586850 3.075441 0.983965 3.129964 4.659474 3.873948 4.423245 5.244107 5.005513 3.710397 0.000000 6.042580 4.982772 6.975347 6.813675 5.808124 5.456715 5.510173 3.860658 1.563837 3.917808 5.484561 4.635490 5.173913 5.966436 5.836078 4.438314 0.964969 0.000000 3.819258 2.929828 4.199338 5.062132 3.802110 3.189067 4.155472 0.968717 3.345242 3.287377 5.051454 4.710753 2.711893 3.165777 5.516129 1.736933 2.770311 3.430005 0.000000 4.166280 3.177536 4.807222 5.264534 4.043727 3.521685 4.153865 1.534921 2.425347 3.029105 4.779568 4.269694 3.146806 3.794812 5.229940 2.243384 1.794942 2.468225 0.980735 0.000000 4.140123 2.880584 5.167853 4.438710 4.691170 4.889760 4.522922 3.177907 3.051498 0.968836 4.765055 4.318232 5.470030 6.172963 4.586368 4.812542 2.812195 3.441711 3.682003 3.202252 0.000000 4.369960 3.122574 5.389423 4.886178 4.659384 4.675573 4.456309 2.864831 2.204700 1.534457 4.656212 4.066846 5.020956 5.771951 4.664057 4.307138 1.844683 2.478386 3.128934 2.463782 0.979123 0.000000 3.755826 4.013637 5.022783 2.838838 3.863935 4.752683 3.215804 5.652115 5.209410 4.034332 2.768948 3.155615 6.123530 6.820771 1.815362 6.177952 5.764857 6.584829 6.292523 6.036240 4.402248 4.839937 0.000000 2.972766 3.365014 4.161073 1.908447 3.334043 4.284584 2.921332 5.179717 5.373750 3.721672 2.950424 3.451609 5.727400 6.333138 2.144673 5.781657 5.803404 6.685177 5.909001 5.794461 4.275448 4.776029 0.971188 0.000000 4.482392 4.863454 5.651966 3.381456 4.609992 5.546544 3.984107 6.579983 6.121989 4.914696 3.463913 3.932893 6.961621 7.624142 2.493332 7.074940 6.704060 7.503468 7.240564 7.000572 5.260124 5.749853 0.965372 1.548494 0.000000 4.908742 4.309118 6.263223 4.632775 4.992364 5.480976 4.293827 5.176893 3.432105 3.103416 3.667546 3.197669 6.377877 7.242579 3.166237 6.070115 3.964579 4.527791 5.591819 4.962114 2.791237 3.041118 2.831821 3.349915 3.510703 0.000000 4.498417 3.668125 5.784736 4.382798 4.770291 5.188221 4.241294 4.438708 3.122715 2.209009 3.940955 3.468949 6.015323 6.839334 3.538152 5.587725 3.433281 4.038836 4.897540 4.299386 1.818378 2.185358 3.200725 3.454439 3.980274 0.982157 0.000000 4.397230 4.043982 5.762187 3.914193 4.506344 5.143226 3.794496 5.239357 3.973871 3.219660 3.178753 2.963944 6.227564 7.051184 2.488192 6.037382 4.528984 5.211038 5.756465 5.255362 3.188455 3.555941 1.861212 2.438454 2.548622 0.976263 1.550021 0.000000 5.014725 4.569343 6.292730 5.322574 4.376417 4.433695 3.568251 4.624215 1.778954 3.940503 2.774715 1.802917 4.843460 5.806441 3.069742 4.646339 2.742442 3.263949 4.606501 3.850774 3.778075 3.279858 4.158552 4.571086 4.965618 2.721214 2.938187 3.069619 0.000000 5.924361 5.531737 7.201753 6.178550 5.190206 5.223671 4.323889 5.525746 2.389002 4.856746 3.325655 2.380049 5.542639 6.507719 3.627209 5.400599 3.364699 3.671908 5.425162 4.629033 4.607400 4.084470 4.748303 5.283168 5.456455 3.238122 3.626006 3.639993 0.965620 0.000000 4.935438 4.417121 6.279854 5.032990 4.545647 4.784078 3.733571 4.777384 2.189211 3.531547 2.920842 2.089792 5.404935 6.345995 2.889204 5.157478 3.025044 3.567833 4.926401 4.185631 3.285230 3.001464 3.559443 4.048556 4.344340 1.745461 2.090135 2.193511 0.990749 1.565085 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8649,-.8079,-.4517;-1.0697,.0454,-1.2661;-3.21,-.6118,-.7577;-1.4813,-2.1428,-.676;-1.6578,-.5024,.9896;-1.8741,.4611,1.2655;-.7432,-.7742,1.4059;-1.0489,2.0553,-1.038;2.1672,2.0305,.4938;.6841,.3813,-1.9983;.5187,-1.201,2.056;1.2076,-.5087,1.9454;-2.0989,1.9225,1.6687;-3.0399,2.1396,1.6413;.8201,-1.943,1.49;-1.6897,2.3989,.9033;1.8457,2.6584,-.1922;2.4876,3.3778,-.2327;-.8907,2.8834,-.5609;.0759,2.8783,-.395;1.5825,.6922,-2.1855;1.6988,1.4545,-1.5821;1.0998,-3.0515,.0798;.2297,-2.9138,-.329;1.2164,-4.0073,.1489;3.0324,-1.101,-.6128;2.553,-.5297,-1.2519;2.4119,-1.8293,-.419;2.5533,.5905,1.4643;3.2793,.653,2.0979;2.8572,-.0306,.7548; 0.4960681 0.4243901 0.3262420 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= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 402 402 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04277300962 -1013.04277301 1 1.009740187804e+03 -4.578513979807e+03 1.466690258909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT157.300S Fri Sep 30 01:53:00 2022 -24.65807 -24.65798 -24.65035 -19.16426 -19.14075 -19.13596 -19.13281 -19.13193 -19.13017 -19.12352 -19.12073 -19.11531 -6.87510 -1.21288 -1.17044 -1.16655 -1.06485 -1.03370 -1.02893 -1.02554 -1.01726 -1.01294 -1.00942 -1.00526 -0.99531 -0.59981 -0.58300 -0.55581 -0.54976 -0.54799 -0.54279 -0.53795 -0.53184 -0.53019 -0.52693 -0.52379 -0.51132 -0.50361 -0.44760 -0.43950 -0.43262 -0.42920 -0.42530 -0.41354 -0.41108 -0.40719 -0.40174 -0.39757 -0.39603 -0.38300 -0.38004 -0.37672 -0.37067 -0.33981 -0.33725 -0.33443 -0.33179 -0.32783 -0.32418 -0.32187 -0.31551 -0.00513 0.01922 0.02321 0.03204 0.05276 0.06429 0.07801 0.07934 0.08847 0.10401 0.10786 0.11489 0.12289 0.12371 0.12726 0.13500 0.14596 0.15222 0.15917 0.16324 0.17090 0.17322 0.17774 0.18127 0.18895 0.19084 0.19827 0.20250 0.20622 0.21433 0.22169 0.22772 0.23011 0.23522 0.24061 0.24165 0.24691 0.24890 0.25295 0.26091 0.26578 0.27073 0.27252 0.27661 0.27969 0.28306 0.28564 0.29008 0.29473 0.29567 0.29954 0.30784 0.31218 0.31241 0.31750 0.32452 0.34680 0.35541 0.36334 0.36782 0.38374 0.39094 0.40073 0.40745 0.42894 0.43139 0.44907 0.45716 0.46978 0.47813 0.50536 0.51031 0.51281 0.52324 0.52850 0.53393 0.53872 0.54949 0.55194 0.56697 0.57257 0.58192 0.58703 0.59532 0.60201 0.61431 0.62488 0.64158 0.65186 0.65678 0.65927 0.68349 0.70451 0.70628 0.73683 0.77576 0.93033 0.94580 0.95792 0.96378 0.96891 0.98113 0.98683 0.99355 1.00450 1.01290 1.02145 1.02869 1.03525 1.04630 1.05149 1.05489 1.05909 1.06536 1.08022 1.08558 1.09602 1.10635 1.11328 1.12232 1.12668 1.13513 1.14946 1.17366 1.18726 1.23262 1.23638 1.26002 1.26615 1.27426 1.28769 1.29753 1.31154 1.31983 1.32571 1.33385 1.33995 1.34552 1.35814 1.36644 1.37275 1.38407 1.38595 1.39328 1.40640 1.41240 1.42137 1.43256 1.43694 1.44189 1.46036 1.47117 1.47908 1.48575 1.51712 1.51836 1.53295 1.53489 1.54634 1.56854 1.57070 1.58127 1.59578 1.60724 1.62259 1.63165 1.63639 1.65875 1.66269 1.67999 1.70826 1.71650 1.73836 1.74902 1.75302 1.78120 1.79308 1.81702 1.82978 1.86850 1.88434 1.98005 2.01151 2.02279 2.03160 2.04506 2.04641 2.08804 2.11734 2.13410 2.18253 2.23147 2.24372 2.26128 2.28028 2.30027 2.30814 2.34815 2.34908 2.36233 2.37126 2.38888 2.39734 2.43600 2.45328 2.46764 2.54406 2.56142 2.60818 2.65000 2.66228 2.68490 2.69766 2.71685 2.72644 2.73626 2.75985 2.76928 2.79690 2.80608 2.82741 2.83889 2.87329 2.91183 3.07154 3.08353 3.09384 3.09834 3.10401 3.10744 3.11119 3.13432 3.13451 3.13750 3.15312 3.15820 3.17447 3.18492 3.21034 3.22324 3.23212 3.26481 3.29543 3.31027 3.31221 3.32269 3.33969 3.34132 3.35724 3.38149 3.46799 3.60393 3.67929 3.70642 3.70731 3.71431 3.72412 3.72979 3.75582 3.77616 3.79682 3.79846 3.80915 3.81540 3.83096 3.83423 3.87678 3.89018 3.90947 3.91527 3.91961 3.92338 3.93687 3.94094 3.94754 3.95151 3.95350 3.96985 4.08270 4.23347 4.25010 4.39284 4.65427 4.66587 4.99259 5.00051 5.00757 5.01682 5.01949 5.03913 5.05480 5.08793 5.09681 5.35035 5.37270 5.40563 5.42252 5.44537 5.45860 5.48145 5.52746 5.55817 5.63253 5.64809 5.65146 5.66100 5.67223 5.69633 5.73294 5.76247 5.79598 6.32420 6.32537 6.35204 6.39789 6.42598 6.45382 6.50049 6.64069 6.68020 14.55053 49.87775 49.89116 49.90185 49.90597 49.92237 49.93684 49.94841 49.94906 49.97173 66.83021 66.84135 66.84602 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 28 29 30 31 B F F F 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 1.023465 -0.463085 -0.413443 -0.437587 -0.928119 0.575829 0.618054 0.289435 0.398031 0.343388 -0.793544 0.414282 -0.750780 0.330121 0.386710 0.415668 -0.756431 0.356432 -0.687122 0.411691 -0.724109 0.378190 -0.697409 0.329307 0.360371 -0.775791 0.384606 0.401440 -0.752287 0.351269 0.411419 -0.00000 5.3211 0.6735 5.2708 7.5199 -83.7952 -65.9371 -96.1021 1.8899 7.3685 3.1159 -1.8504 16.0077 -14.1573 1.8899 7.3685 3.1159 18.1793 -74.1469 9.6811 55.6109 78.3276 75.6231 1.3226 -0.4007 9.7257 -3.8874 -1922.2873 -1207.7732 -924.2946 53.2922 80.7841 52.3679 14.4496 104.3288 44.9117 -460.9159 -417.3940 -435.6482 24.0554 -15.5958 6.5099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.042773 RMSD=1.613e-09 Dipole=-0.4067834,2.8712286,-0.5862664 Quadrupole=10.0750179,2.4925845,-12.5676023,4.6300073,-2.9113352,1.3302328 PG=C01 [X(B1F3H18O9)] 0 -0.4294585175 -1.9643938137 -0.6066249981 0 0.4171541259 -1.556068316 0.4611422079 0 0.0170754148 -3.1864936382 -1.104984772 0 -1.7506515018 -2.0601839044 -0.1323969799 0 -0.4044346841 -0.9658119382 -1.7092370938 0 0.5208419084 -0.786657575 -2.1129361058 0 -0.8777635646 -0.0549733991 -1.5358500597 0 2.3337984058 -0.9788792843 0.1683978443 0 1.5648527185 2.463385606 0.6687811996 0 0.6004486389 -0.4310959467 2.0186892794 0 -1.5940305243 1.2303585386 -1.3566037184 0 -1.0057801691 1.8883729664 -0.9240627933 0 1.9111818521 -0.4383262593 -2.6557328112 0 2.2701483078 -1.1771722951 -3.1642259923 0 -2.2679558519 1.0161259117 -0.6771509735 0 2.4411583068 -0.403156008 -1.8201243906 0 2.3400745416 1.9743687393 1.0266643187 0 2.9501543525 2.63675134 1.3733878994 0 3.036620913 -0.415783037 -0.1884989737 0 2.8570369729 0.4635928143 0.2068342858 0 0.7981230868 0.2747901675 2.6521661919 0 1.4221172618 0.8558644455 2.1708484933 0 -3.1543547516 0.2577096326 0.7137621015 0 -2.8196133871 -0.6419547117 0.5662570733 0 -4.1147168944 0.180848168 0.7749132307 0 -1.4319794935 1.9032540726 2.2450409546 0 -0.6957828609 1.2970996321 2.4800383071 0 -2.079650176 1.3374452145 1.7830106112 0 -0.058935704 2.9781443568 0.1559343727 0 -0.2142791253 3.922216812 0.0254842886 0 -0.5914937552 2.7165448377 0.9493644221 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4295,-1.9644,-.6066;.4172,-1.5561,.4611;.0171,-3.1865,-1.105;-1.7507,-2.0602,-.1324;-.4044,-.9658,-1.7092;.5208,-.7867,-2.1129;-.8778,-.055,-1.5358;2.3338,-.9789,.1684;1.5649,2.4634,.6688;.6004,-.4311,2.0187;-1.594,1.2304,-1.3566;-1.0058,1.8884,-.9241;1.9112,-.4383,-2.6557;2.2701,-1.1772,-3.1642;-2.268,1.0161,-.6772;2.4412,-.4032,-1.8201;2.3401,1.9744,1.0267;2.9502,2.6368,1.3734;3.0366,-.4158,-.1885;2.857,.4636,.2068;.7981,.2748,2.6522;1.4221,.8559,2.1708;-3.1544,.2577,.7138;-2.8196,-.642,.5663;-4.1147,.1808,.7749;-1.432,1.9033,2.245;-.6958,1.2971,2.48;-2.0796,1.3374,1.783;-.0589,2.9781,.1559;-.2143,3.9222,.0255;-.5915,2.7165,.9494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 407 A 394 A 394 612 407 61 61 1089.0625068167 31 31 31 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) -0.0337408959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422536 0.000000 1.393299 2.295888 0.000000 1.406989 2.303433 2.310705 0.000000 1.487799 2.394568 2.339705 2.344435 0.000000 2.135206 2.688610 2.651219 3.271710 1.025283 0.000000 2.170328 2.813908 3.285240 2.598554 1.041024 1.680621 0.000000 3.034384 2.022961 3.444165 4.235850 3.320181 2.920316 3.751292 0.000000 5.020873 4.185252 6.120702 5.665433 4.614375 4.403486 4.143538 3.562422 0.000000 3.209982 1.930055 4.205934 3.578934 3.897839 4.147661 3.867988 2.593867 3.336218 0.000000 3.482117 3.887575 4.708244 3.514382 2.522430 3.018788 1.482311 4.757542 3.949821 4.355315 0.000000 3.908545 3.975891 5.180081 4.095445 3.020677 3.301482 2.041388 4.535129 3.078302 4.076726 0.982911 0.000000 3.465014 3.632682 3.680337 4.733568 2.556594 1.532647 3.029738 2.906289 4.426316 4.854719 4.093746 4.113499 0.000000 3.801173 4.089064 3.654338 5.112585 3.052058 2.077928 3.717565 3.339125 5.333202 5.496102 4.898528 5.014739 0.966083 0.000000 3.502648 3.888664 4.802751 3.166709 2.909638 3.617859 1.953779 5.086368 4.312368 4.194014 0.980677 1.553984 4.847206 5.620542 0.000000 3.485755 3.260365 3.759597 4.813048 2.902805 1.980007 3.349222 2.072970 3.896104 4.257403 4.377896 4.235023 0.990128 1.560434 5.049406 0.000000 5.084466 4.059732 6.047706 5.861320 4.864376 4.559601 4.586850 3.075441 0.983965 3.129964 4.659474 3.873948 4.423245 5.244107 5.005513 3.710397 0.000000 6.042580 4.982772 6.975347 6.813675 5.808124 5.456715 5.510173 3.860658 1.563837 3.917808 5.484561 4.635490 5.173913 5.966436 5.836078 4.438314 0.964969 0.000000 3.819258 2.929828 4.199338 5.062132 3.802110 3.189067 4.155472 0.968717 3.345242 3.287377 5.051454 4.710753 2.711893 3.165777 5.516129 1.736933 2.770311 3.430005 0.000000 4.166280 3.177536 4.807222 5.264534 4.043727 3.521685 4.153865 1.534921 2.425347 3.029105 4.779568 4.269694 3.146806 3.794812 5.229940 2.243384 1.794942 2.468225 0.980735 0.000000 4.140123 2.880584 5.167853 4.438710 4.691170 4.889760 4.522922 3.177907 3.051498 0.968836 4.765055 4.318232 5.470030 6.172963 4.586368 4.812542 2.812195 3.441711 3.682003 3.202252 0.000000 4.369960 3.122574 5.389423 4.886178 4.659384 4.675573 4.456309 2.864831 2.204700 1.534457 4.656212 4.066846 5.020956 5.771951 4.664057 4.307138 1.844683 2.478386 3.128934 2.463782 0.979123 0.000000 3.755826 4.013637 5.022783 2.838838 3.863935 4.752683 3.215804 5.652115 5.209410 4.034332 2.768948 3.155615 6.123530 6.820771 1.815362 6.177952 5.764857 6.584829 6.292523 6.036240 4.402248 4.839937 0.000000 2.972766 3.365014 4.161073 1.908447 3.334043 4.284584 2.921332 5.179717 5.373750 3.721672 2.950424 3.451609 5.727400 6.333138 2.144673 5.781657 5.803404 6.685177 5.909001 5.794461 4.275448 4.776029 0.971188 0.000000 4.482392 4.863454 5.651966 3.381456 4.609992 5.546544 3.984107 6.579983 6.121989 4.914696 3.463913 3.932893 6.961621 7.624142 2.493332 7.074940 6.704060 7.503468 7.240564 7.000572 5.260124 5.749853 0.965372 1.548494 0.000000 4.908742 4.309118 6.263223 4.632775 4.992364 5.480976 4.293827 5.176893 3.432105 3.103416 3.667546 3.197669 6.377877 7.242579 3.166237 6.070115 3.964579 4.527791 5.591819 4.962114 2.791237 3.041118 2.831821 3.349915 3.510703 0.000000 4.498417 3.668125 5.784736 4.382798 4.770291 5.188221 4.241294 4.438708 3.122715 2.209009 3.940955 3.468949 6.015323 6.839334 3.538152 5.587725 3.433281 4.038836 4.897540 4.299386 1.818378 2.185358 3.200725 3.454439 3.980274 0.982157 0.000000 4.397230 4.043982 5.762187 3.914193 4.506344 5.143226 3.794496 5.239357 3.973871 3.219660 3.178753 2.963944 6.227564 7.051184 2.488192 6.037382 4.528984 5.211038 5.756465 5.255362 3.188455 3.555941 1.861212 2.438454 2.548622 0.976263 1.550021 0.000000 5.014725 4.569343 6.292730 5.322574 4.376417 4.433695 3.568251 4.624215 1.778954 3.940503 2.774715 1.802917 4.843460 5.806441 3.069742 4.646339 2.742442 3.263949 4.606501 3.850774 3.778075 3.279858 4.158552 4.571086 4.965618 2.721214 2.938187 3.069619 0.000000 5.924361 5.531737 7.201753 6.178550 5.190206 5.223671 4.323889 5.525746 2.389002 4.856746 3.325655 2.380049 5.542639 6.507719 3.627209 5.400599 3.364699 3.671908 5.425162 4.629033 4.607400 4.084470 4.748303 5.283168 5.456455 3.238122 3.626006 3.639993 0.965620 0.000000 4.935438 4.417121 6.279854 5.032990 4.545647 4.784078 3.733571 4.777384 2.189211 3.531547 2.920842 2.089792 5.404935 6.345995 2.889204 5.157478 3.025044 3.567833 4.926401 4.185631 3.285230 3.001464 3.559443 4.048556 4.344340 1.745461 2.090135 2.193511 0.990749 1.565085 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8649,-.8079,-.4517;-1.0697,.0454,-1.2661;-3.21,-.6118,-.7577;-1.4813,-2.1428,-.676;-1.6578,-.5024,.9896;-1.8741,.4611,1.2655;-.7432,-.7742,1.4059;-1.0489,2.0553,-1.038;2.1672,2.0305,.4938;.6841,.3813,-1.9983;.5187,-1.201,2.056;1.2076,-.5087,1.9454;-2.0989,1.9225,1.6687;-3.0399,2.1396,1.6413;.8201,-1.943,1.49;-1.6897,2.3989,.9033;1.8457,2.6584,-.1922;2.4876,3.3778,-.2327;-.8907,2.8834,-.5609;.0759,2.8783,-.395;1.5825,.6922,-2.1855;1.6988,1.4545,-1.5821;1.0998,-3.0515,.0798;.2297,-2.9138,-.329;1.2164,-4.0073,.1489;3.0324,-1.101,-.6128;2.553,-.5297,-1.2519;2.4119,-1.8293,-.419;2.5533,.5905,1.4643;3.2793,.653,2.0979;2.8572,-.0306,.7548; 0.4960681 0.4243901 0.3262420 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= 394 RedAO= T EigKep= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 405 402 402 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04277300962 -1013.04277301 1 1.009740187804e+03 -4.578513979807e+03 1.466690258909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.6610 161.84 0.0278 0.000 61 62 0.67417 61 64 0.10458 -1012.76123483 2 Singlet-A 7.8100 158.75 0.0106 0.000 59 63 -0.11645 60 62 0.66386 60 64 0.10484 3 Singlet-A 7.8748 157.45 0.0707 0.000 59 62 0.66918 60 63 -0.12094 4 Singlet-A 7.9742 155.48 0.0322 0.000 58 62 0.66674 58 64 0.17180 5 Singlet-A 8.0851 153.35 0.0397 0.000 55 63 -0.10932 56 62 -0.10352 57 62 0.65318 6 Singlet-A 8.1536 152.06 0.0319 0.000 54 63 -0.10038 55 62 -0.33288 56 62 0.54860 56 64 0.11409 57 62 0.17134 7 Singlet-A 8.1893 151.40 0.1635 0.000 54 63 0.10950 55 62 0.53625 55 63 -0.14910 56 62 0.36259 57 63 -0.10849 8 Singlet-A 8.2814 149.71 0.0521 0.000 54 62 0.65271 54 63 0.11151 55 63 0.15270 57 63 -0.10017 9 Singlet-A 8.5117 145.66 0.0016 0.000 61 63 0.66928 61 64 0.13100 10 Singlet-A 8.6004 144.16 0.0147 0.000 61 62 -0.13574 61 63 -0.11447 61 64 0.66245 11 Singlet-A 8.6488 143.35 0.0207 0.000 59 62 0.15444 59 63 -0.35332 60 63 0.56382 12 Singlet-A 8.7183 142.21 0.0030 0.000 59 63 0.54008 60 63 0.34949 60 64 0.22592 13 Singlet-A 8.7538 141.63 0.0182 0.000 58 64 0.12678 59 63 -0.16338 60 62 -0.15744 60 63 -0.11520 60 64 0.59351 61 65 -0.16378 14 Singlet-A 8.8151 140.65 0.0196 0.000 58 64 0.14626 59 62 0.10266 59 64 -0.38144 61 65 0.49952 15 Singlet-A 8.8246 140.50 0.0032 0.000 57 63 -0.11788 58 63 -0.16373 59 64 0.52173 61 65 0.34885 16 Singlet-A 8.8306 140.40 0.0065 0.000 55 62 0.14362 57 63 0.40011 58 63 0.42623 58 64 -0.16006 59 64 0.11309 60 64 0.10215 61 65 0.16496 17 Singlet-A 8.8446 140.18 0.0134 0.000 57 63 0.18644 58 62 -0.17323 58 64 0.54488 58 66 0.17035 59 64 0.13069 60 64 -0.15549 18 Singlet-A 8.9019 139.28 0.0088 0.000 53 62 0.15452 54 62 -0.10959 55 63 0.21323 56 63 -0.13042 57 63 -0.37890 58 63 0.43442 58 64 0.11502 19 Singlet-A 8.9316 138.81 0.0230 0.000 54 62 -0.16520 55 62 0.16176 55 63 0.49901 55 64 0.13090 57 63 0.15421 57 64 0.22785 58 63 -0.21605 20 Singlet-A 8.9832 138.02 0.0084 0.000 54 63 0.12894 55 63 -0.16868 56 62 0.15831 56 63 0.12399 56 64 -0.33935 56 66 -0.13705 57 64 0.41808 58 63 0.12732 PT7298.500S Fri Sep 30 02:09:21 2022 -24.65807 -24.65798 -24.65035 -19.16426 -19.14075 -19.13596 -19.13281 -19.13193 -19.13017 -19.12352 -19.12073 -19.11531 -6.87510 -1.21288 -1.17044 -1.16655 -1.06485 -1.03370 -1.02893 -1.02554 -1.01726 -1.01294 -1.00942 -1.00526 -0.99531 -0.59981 -0.58300 -0.55581 -0.54976 -0.54799 -0.54279 -0.53795 -0.53184 -0.53019 -0.52693 -0.52379 -0.51132 -0.50361 -0.44760 -0.43950 -0.43262 -0.42920 -0.42530 -0.41354 -0.41108 -0.40719 -0.40174 -0.39757 -0.39603 -0.38300 -0.38004 -0.37672 -0.37067 -0.33981 -0.33725 -0.33443 -0.33179 -0.32783 -0.32418 -0.32187 -0.31551 -0.00513 0.01922 0.02321 0.03204 0.05276 0.06429 0.07801 0.07934 0.08847 0.10401 0.10786 0.11489 0.12289 0.12371 0.12726 0.13500 0.14596 0.15222 0.15917 0.16324 0.17090 0.17322 0.17774 0.18127 0.18895 0.19084 0.19827 0.20250 0.20622 0.21433 0.22169 0.22772 0.23011 0.23522 0.24061 0.24165 0.24691 0.24890 0.25295 0.26091 0.26578 0.27073 0.27252 0.27661 0.27969 0.28306 0.28564 0.29008 0.29473 0.29567 0.29954 0.30784 0.31218 0.31241 0.31750 0.32452 0.34680 0.35541 0.36334 0.36782 0.38374 0.39094 0.40073 0.40745 0.42894 0.43139 0.44907 0.45716 0.46978 0.47813 0.50536 0.51031 0.51281 0.52324 0.52850 0.53393 0.53872 0.54949 0.55194 0.56697 0.57257 0.58192 0.58703 0.59532 0.60201 0.61431 0.62488 0.64158 0.65186 0.65678 0.65927 0.68349 0.70451 0.70628 0.73683 0.77576 0.93033 0.94580 0.95792 0.96378 0.96891 0.98113 0.98683 0.99355 1.00450 1.01290 1.02145 1.02869 1.03525 1.04630 1.05149 1.05489 1.05909 1.06536 1.08022 1.08558 1.09602 1.10635 1.11328 1.12232 1.12668 1.13513 1.14946 1.17366 1.18726 1.23262 1.23638 1.26002 1.26615 1.27426 1.28769 1.29753 1.31154 1.31983 1.32571 1.33385 1.33995 1.34552 1.35814 1.36644 1.37275 1.38407 1.38595 1.39328 1.40640 1.41240 1.42137 1.43256 1.43694 1.44189 1.46036 1.47117 1.47908 1.48575 1.51712 1.51836 1.53295 1.53489 1.54634 1.56854 1.57070 1.58127 1.59578 1.60724 1.62259 1.63165 1.63639 1.65875 1.66269 1.67999 1.70826 1.71650 1.73836 1.74902 1.75302 1.78120 1.79308 1.81702 1.82978 1.86850 1.88434 1.98005 2.01151 2.02279 2.03160 2.04506 2.04641 2.08804 2.11734 2.13410 2.18253 2.23147 2.24372 2.26128 2.28028 2.30027 2.30814 2.34815 2.34908 2.36233 2.37126 2.38888 2.39734 2.43600 2.45328 2.46764 2.54406 2.56142 2.60818 2.65000 2.66228 2.68490 2.69766 2.71685 2.72644 2.73626 2.75985 2.76928 2.79690 2.80608 2.82741 2.83889 2.87329 2.91183 3.07154 3.08353 3.09384 3.09834 3.10401 3.10744 3.11119 3.13432 3.13451 3.13750 3.15312 3.15820 3.17447 3.18492 3.21034 3.22324 3.23212 3.26481 3.29543 3.31027 3.31221 3.32269 3.33969 3.34132 3.35724 3.38149 3.46799 3.60393 3.67929 3.70642 3.70731 3.71431 3.72412 3.72979 3.75582 3.77616 3.79682 3.79846 3.80915 3.81540 3.83096 3.83423 3.87678 3.89018 3.90947 3.91527 3.91961 3.92338 3.93687 3.94094 3.94754 3.95151 3.95350 3.96985 4.08270 4.23347 4.25010 4.39284 4.65427 4.66587 4.99259 5.00051 5.00757 5.01682 5.01949 5.03913 5.05480 5.08793 5.09681 5.35035 5.37270 5.40563 5.42252 5.44537 5.45860 5.48145 5.52746 5.55817 5.63253 5.64809 5.65146 5.66100 5.67223 5.69633 5.73294 5.76247 5.79598 6.32420 6.32537 6.35204 6.39789 6.42598 6.45382 6.50049 6.64069 6.68020 14.55053 49.87775 49.89116 49.90185 49.90597 49.92237 49.93684 49.94841 49.94906 49.97173 66.83021 66.84135 66.84602 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 28 29 30 31 B F F F 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 1.023465 -0.463085 -0.413443 -0.437587 -0.928119 0.575829 0.618054 0.289435 0.398031 0.343388 -0.793544 0.414282 -0.750780 0.330121 0.386710 0.415668 -0.756431 0.356432 -0.687122 0.411691 -0.724109 0.378190 -0.697409 0.329307 0.360371 -0.775791 0.384606 0.401440 -0.752287 0.351269 0.411419 -0.00000 5.3211 0.6735 5.2708 7.5199 -83.7952 -65.9371 -96.1021 1.8899 7.3685 3.1159 -1.8504 16.0077 -14.1573 1.8899 7.3685 3.1159 18.1793 -74.1469 9.6811 55.6109 78.3276 75.6231 1.3226 -0.4007 9.7257 -3.8874 -1922.2873 -1207.7732 -924.2946 53.2922 80.7841 52.3679 14.4496 104.3288 44.9117 -460.9159 -417.3940 -435.6482 24.0554 -15.5958 6.5099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.042773 RMSD=1.613e-09 PG=C01 [X(B1F3H18O9)] 0 -0.4294585175 -1.9643938137 -0.6066249981 0 0.4171541259 -1.556068316 0.4611422079 0 0.0170754148 -3.1864936382 -1.104984772 0 -1.7506515018 -2.0601839044 -0.1323969799 0 -0.4044346841 -0.9658119382 -1.7092370938 0 0.5208419084 -0.786657575 -2.1129361058 0 -0.8777635646 -0.0549733991 -1.5358500597 0 2.3337984058 -0.9788792843 0.1683978443 0 1.5648527185 2.463385606 0.6687811996 0 0.6004486389 -0.4310959467 2.0186892794 0 -1.5940305243 1.2303585386 -1.3566037184 0 -1.0057801691 1.8883729664 -0.9240627933 0 1.9111818521 -0.4383262593 -2.6557328112 0 2.2701483078 -1.1771722951 -3.1642259923 0 -2.2679558519 1.0161259117 -0.6771509735 0 2.4411583068 -0.403156008 -1.8201243906 0 2.3400745416 1.9743687393 1.0266643187 0 2.9501543525 2.63675134 1.3733878994 0 3.036620913 -0.415783037 -0.1884989737 0 2.8570369729 0.4635928143 0.2068342858 0 0.7981230868 0.2747901675 2.6521661919 0 1.4221172618 0.8558644455 2.1708484933 0 -3.1543547516 0.2577096326 0.7137621015 0 -2.8196133871 -0.6419547117 0.5662570733 0 -4.1147168944 0.180848168 0.7749132307 0 -1.4319794935 1.9032540726 2.2450409546 0 -0.6957828609 1.2970996321 2.4800383071 0 -2.079650176 1.3374452145 1.7830106112 0 -0.058935704 2.9781443568 0.1559343727 0 -0.2142791253 3.922216812 0.0254842886 0 -0.5914937552 2.7165448377 0.9493644221 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4295,-1.9644,-.6066;.4172,-1.5561,.4611;.0171,-3.1865,-1.105;-1.7507,-2.0602,-.1324;-.4044,-.9658,-1.7092;.5208,-.7867,-2.1129;-.8778,-.055,-1.5358;2.3338,-.9789,.1684;1.5649,2.4634,.6688;.6004,-.4311,2.0187;-1.594,1.2304,-1.3566;-1.0058,1.8884,-.9241;1.9112,-.4383,-2.6557;2.2701,-1.1772,-3.1642;-2.268,1.0161,-.6772;2.4412,-.4032,-1.8201;2.3401,1.9744,1.0267;2.9502,2.6368,1.3734;3.0366,-.4158,-.1885;2.857,.4636,.2068;.7981,.2748,2.6522;1.4221,.8559,2.1708;-3.1544,.2577,.7138;-2.8196,-.642,.5663;-4.1147,.1808,.7749;-1.432,1.9033,2.245;-.6958,1.2971,2.48;-2.0796,1.3374,1.783;-.0589,2.9781,.1559;-.2143,3.9222,.0255;-.5915,2.7165,.9494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF24 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 747 A 669 A 669 952 747 61 61 1089.0625068167 31 31 31 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) -0.0337408959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422536 0.000000 1.393299 2.295888 0.000000 1.406989 2.303433 2.310705 0.000000 1.487799 2.394568 2.339705 2.344435 0.000000 2.135206 2.688610 2.651219 3.271710 1.025283 0.000000 2.170328 2.813908 3.285240 2.598554 1.041024 1.680621 0.000000 3.034384 2.022961 3.444165 4.235850 3.320181 2.920316 3.751292 0.000000 5.020873 4.185252 6.120702 5.665433 4.614375 4.403486 4.143538 3.562422 0.000000 3.209982 1.930055 4.205934 3.578934 3.897839 4.147661 3.867988 2.593867 3.336218 0.000000 3.482117 3.887575 4.708244 3.514382 2.522430 3.018788 1.482311 4.757542 3.949821 4.355315 0.000000 3.908545 3.975891 5.180081 4.095445 3.020677 3.301482 2.041388 4.535129 3.078302 4.076726 0.982911 0.000000 3.465014 3.632682 3.680337 4.733568 2.556594 1.532647 3.029738 2.906289 4.426316 4.854719 4.093746 4.113499 0.000000 3.801173 4.089064 3.654338 5.112585 3.052058 2.077928 3.717565 3.339125 5.333202 5.496102 4.898528 5.014739 0.966083 0.000000 3.502648 3.888664 4.802751 3.166709 2.909638 3.617859 1.953779 5.086368 4.312368 4.194014 0.980677 1.553984 4.847206 5.620542 0.000000 3.485755 3.260365 3.759597 4.813048 2.902805 1.980007 3.349222 2.072970 3.896104 4.257403 4.377896 4.235023 0.990128 1.560434 5.049406 0.000000 5.084466 4.059732 6.047706 5.861320 4.864376 4.559601 4.586850 3.075441 0.983965 3.129964 4.659474 3.873948 4.423245 5.244107 5.005513 3.710397 0.000000 6.042580 4.982772 6.975347 6.813675 5.808124 5.456715 5.510173 3.860658 1.563837 3.917808 5.484561 4.635490 5.173913 5.966436 5.836078 4.438314 0.964969 0.000000 3.819258 2.929828 4.199338 5.062132 3.802110 3.189067 4.155472 0.968717 3.345242 3.287377 5.051454 4.710753 2.711893 3.165777 5.516129 1.736933 2.770311 3.430005 0.000000 4.166280 3.177536 4.807222 5.264534 4.043727 3.521685 4.153865 1.534921 2.425347 3.029105 4.779568 4.269694 3.146806 3.794812 5.229940 2.243384 1.794942 2.468225 0.980735 0.000000 4.140123 2.880584 5.167853 4.438710 4.691170 4.889760 4.522922 3.177907 3.051498 0.968836 4.765055 4.318232 5.470030 6.172963 4.586368 4.812542 2.812195 3.441711 3.682003 3.202252 0.000000 4.369960 3.122574 5.389423 4.886178 4.659384 4.675573 4.456309 2.864831 2.204700 1.534457 4.656212 4.066846 5.020956 5.771951 4.664057 4.307138 1.844683 2.478386 3.128934 2.463782 0.979123 0.000000 3.755826 4.013637 5.022783 2.838838 3.863935 4.752683 3.215804 5.652115 5.209410 4.034332 2.768948 3.155615 6.123530 6.820771 1.815362 6.177952 5.764857 6.584829 6.292523 6.036240 4.402248 4.839937 0.000000 2.972766 3.365014 4.161073 1.908447 3.334043 4.284584 2.921332 5.179717 5.373750 3.721672 2.950424 3.451609 5.727400 6.333138 2.144673 5.781657 5.803404 6.685177 5.909001 5.794461 4.275448 4.776029 0.971188 0.000000 4.482392 4.863454 5.651966 3.381456 4.609992 5.546544 3.984107 6.579983 6.121989 4.914696 3.463913 3.932893 6.961621 7.624142 2.493332 7.074940 6.704060 7.503468 7.240564 7.000572 5.260124 5.749853 0.965372 1.548494 0.000000 4.908742 4.309118 6.263223 4.632775 4.992364 5.480976 4.293827 5.176893 3.432105 3.103416 3.667546 3.197669 6.377877 7.242579 3.166237 6.070115 3.964579 4.527791 5.591819 4.962114 2.791237 3.041118 2.831821 3.349915 3.510703 0.000000 4.498417 3.668125 5.784736 4.382798 4.770291 5.188221 4.241294 4.438708 3.122715 2.209009 3.940955 3.468949 6.015323 6.839334 3.538152 5.587725 3.433281 4.038836 4.897540 4.299386 1.818378 2.185358 3.200725 3.454439 3.980274 0.982157 0.000000 4.397230 4.043982 5.762187 3.914193 4.506344 5.143226 3.794496 5.239357 3.973871 3.219660 3.178753 2.963944 6.227564 7.051184 2.488192 6.037382 4.528984 5.211038 5.756465 5.255362 3.188455 3.555941 1.861212 2.438454 2.548622 0.976263 1.550021 0.000000 5.014725 4.569343 6.292730 5.322574 4.376417 4.433695 3.568251 4.624215 1.778954 3.940503 2.774715 1.802917 4.843460 5.806441 3.069742 4.646339 2.742442 3.263949 4.606501 3.850774 3.778075 3.279858 4.158552 4.571086 4.965618 2.721214 2.938187 3.069619 0.000000 5.924361 5.531737 7.201753 6.178550 5.190206 5.223671 4.323889 5.525746 2.389002 4.856746 3.325655 2.380049 5.542639 6.507719 3.627209 5.400599 3.364699 3.671908 5.425162 4.629033 4.607400 4.084470 4.748303 5.283168 5.456455 3.238122 3.626006 3.639993 0.965620 0.000000 4.935438 4.417121 6.279854 5.032990 4.545647 4.784078 3.733571 4.777384 2.189211 3.531547 2.920842 2.089792 5.404935 6.345995 2.889204 5.157478 3.025044 3.567833 4.926401 4.185631 3.285230 3.001464 3.559443 4.048556 4.344340 1.745461 2.090135 2.193511 0.990749 1.565085 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8649,-.8079,-.4517;-1.0697,.0454,-1.2661;-3.21,-.6118,-.7577;-1.4813,-2.1428,-.676;-1.6578,-.5024,.9896;-1.8741,.4611,1.2655;-.7432,-.7742,1.4059;-1.0489,2.0553,-1.038;2.1672,2.0305,.4938;.6841,.3813,-1.9983;.5187,-1.201,2.056;1.2076,-.5087,1.9454;-2.0989,1.9225,1.6687;-3.0399,2.1396,1.6413;.8201,-1.943,1.49;-1.6897,2.3989,.9033;1.8457,2.6584,-.1922;2.4876,3.3778,-.2327;-.8907,2.8834,-.5609;.0759,2.8783,-.395;1.5825,.6922,-2.1855;1.6988,1.4545,-1.5821;1.0998,-3.0515,.0798;.2297,-2.9138,-.329;1.2164,-4.0073,.1489;3.0324,-1.101,-.6128;2.553,-.5297,-1.2519;2.4119,-1.8293,-.419;2.5533,.5905,1.4643;3.2793,.653,2.0979;2.8572,-.0306,.7548; 0.4960681 0.4243901 0.3262420 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= 669 RedAO= T EigKep= 4.58D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 733 729 729 733 733 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04968665713 -1013.08891022773 -0.039223570607 -1013.08908360791 -0.000173380172 -1013.08923630795 -0.000152700046 -1013.08924628430 -0.000009976352 -1013.08924721164 -0.000000927342 -1013.08924724671 -0.000000035066 -1013.08924725804 -0.000000011328 -1013.08924725818 -0.000000000141 -1013.08924726 9 1.009611123863e+03 -4.578849925285e+03 1.467108794081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3264.900S Fri Sep 30 02:16:52 2022 -24.65611 -24.65595 -24.64831 -19.16209 -19.14041 -19.13556 -19.13239 -19.13169 -19.12992 -19.12344 -19.12059 -19.11515 -6.86449 -1.20899 -1.16736 -1.16329 -1.06255 -1.03268 -1.02796 -1.02442 -1.01615 -1.01184 -1.00827 -1.00414 -0.99417 -0.59628 -0.58072 -0.55417 -0.54824 -0.54597 -0.54151 -0.53681 -0.53053 -0.52900 -0.52547 -0.52224 -0.50866 -0.50086 -0.44715 -0.43886 -0.43219 -0.42789 -0.42431 -0.41318 -0.41065 -0.40689 -0.40113 -0.39740 -0.39546 -0.38292 -0.37935 -0.37661 -0.37029 -0.33974 -0.33743 -0.33463 -0.33184 -0.32785 -0.32446 -0.32206 -0.31572 -0.00569 0.01840 0.02237 0.03114 0.05113 0.06270 0.07625 0.07772 0.08599 0.10176 0.10599 0.11273 0.12089 0.12133 0.12546 0.13357 0.14302 0.14994 0.15760 0.16105 0.16778 0.17047 0.17518 0.17863 0.18398 0.18642 0.19298 0.19895 0.20097 0.21013 0.21679 0.22123 0.22326 0.22953 0.23339 0.23803 0.24159 0.24468 0.25033 0.25225 0.25891 0.26201 0.26755 0.26958 0.27392 0.27595 0.28142 0.28433 0.28709 0.29088 0.29194 0.29320 0.30129 0.30703 0.30971 0.31225 0.33801 0.34177 0.34998 0.35911 0.36635 0.37697 0.38638 0.39191 0.40647 0.41878 0.42022 0.42706 0.43641 0.43717 0.45564 0.46104 0.48272 0.48790 0.49173 0.50315 0.50820 0.51404 0.51608 0.52343 0.53043 0.53491 0.53682 0.55085 0.55535 0.55747 0.56467 0.57486 0.58324 0.59522 0.59681 0.60774 0.61345 0.63339 0.63848 0.65266 0.65361 0.67023 0.67571 0.67725 0.68647 0.68977 0.69953 0.71508 0.71732 0.73148 0.73642 0.74130 0.74586 0.75718 0.77226 0.77420 0.79300 0.80489 0.81773 0.82279 0.82638 0.83171 0.83408 0.84825 0.85769 0.86635 0.87477 0.87905 0.88312 0.88696 0.89523 0.90190 0.91600 0.92159 0.92566 0.93229 0.93723 0.94092 0.95563 0.96215 0.96993 0.98166 0.98948 0.99395 1.00149 1.00468 1.00827 1.01608 1.02195 1.03214 1.03796 1.04605 1.05189 1.05306 1.07153 1.07509 1.08325 1.08554 1.09170 1.10120 1.10577 1.11373 1.11413 1.12718 1.13079 1.13818 1.15059 1.15922 1.16178 1.17738 1.18287 1.18766 1.19412 1.20111 1.20827 1.22127 1.22504 1.23346 1.24102 1.24647 1.25877 1.26385 1.27092 1.28200 1.28687 1.29314 1.30425 1.30885 1.31532 1.32314 1.32426 1.33652 1.35219 1.35674 1.36930 1.37600 1.37840 1.38967 1.40103 1.40686 1.41371 1.41864 1.42088 1.43048 1.44403 1.45136 1.45911 1.46823 1.47519 1.47941 1.50316 1.50910 1.51154 1.52257 1.53947 1.54071 1.55116 1.56222 1.57116 1.57427 1.60019 1.60439 1.62134 1.63359 1.63450 1.64360 1.64453 1.66095 1.66728 1.67649 1.69720 1.72130 1.72584 1.73278 1.75638 1.75962 1.77095 1.78497 1.79975 1.80934 1.83602 1.83741 1.85542 1.88629 1.89019 1.93660 1.94806 1.97537 1.99517 2.01644 2.02677 2.04958 2.06808 2.07854 2.09007 2.10144 2.11458 2.13518 2.18925 2.20873 2.21988 2.23673 2.25736 2.25996 2.28665 2.30750 2.33079 2.34619 2.35269 2.38744 2.40003 2.43042 2.53232 2.59563 2.63006 2.64626 2.70911 2.73126 2.73494 2.74835 2.76560 2.76799 2.79077 2.80335 2.80943 2.81677 2.83624 2.84343 2.86307 2.86719 2.87080 2.88876 2.94406 2.95939 2.98222 3.00122 3.08856 3.11795 3.13676 3.15850 3.17016 3.18764 3.20348 3.20702 3.23348 3.24917 3.26371 3.27810 3.29034 3.30983 3.31747 3.33184 3.34007 3.35262 3.35937 3.36432 3.37389 3.38512 3.39289 3.39649 3.41347 3.43477 3.43948 3.44999 3.45873 3.46440 3.47202 3.47677 3.49111 3.50147 3.50521 3.51410 3.52627 3.53051 3.53883 3.55830 3.57390 3.59100 3.59247 3.61063 3.61962 3.64694 3.68416 3.71007 3.77752 3.81432 3.81740 3.83949 3.86356 3.92747 3.94189 3.95633 3.96612 4.01317 4.03510 4.04015 4.07829 4.08447 4.09645 4.11166 4.11765 4.14263 4.15341 4.16423 4.17627 4.19008 4.20608 4.22109 4.23524 4.24274 4.26679 4.27892 4.30778 4.32510 4.34412 4.35900 4.36575 4.37867 4.40737 4.42384 4.43418 4.62510 4.63395 4.64288 4.65071 4.65874 4.66116 4.67938 4.69226 4.69980 4.71121 4.71606 4.72197 4.72794 4.75765 4.76159 4.77565 4.78905 4.80363 4.81864 4.83897 4.84729 4.85916 4.87253 4.88541 4.89321 4.91757 4.92246 4.92333 4.96478 4.97808 4.99404 5.01227 5.02621 5.04260 5.04735 5.05702 5.06782 5.10774 5.12548 5.13336 5.14921 5.16171 5.18170 5.18724 5.19615 5.19702 5.20123 5.22933 5.23914 5.25600 5.26287 5.27169 5.28673 5.28856 5.29776 5.30452 5.30901 5.32275 5.33391 5.35177 5.35946 5.36523 5.37097 5.37574 5.38502 5.38966 5.39600 5.41144 5.41572 5.42903 5.43171 5.45779 5.47328 5.47638 5.48602 5.49056 5.51312 5.54331 5.55172 5.56129 5.56932 5.57459 5.58836 5.59233 5.59758 5.60591 5.61470 5.62816 5.63236 5.65732 5.66367 5.67028 5.70070 5.71607 5.72557 5.72876 5.75311 5.75973 5.77049 5.79301 5.80496 5.81770 5.82448 5.87689 5.88973 5.90262 5.92020 5.94652 5.99498 6.10357 6.42785 6.46320 6.50466 6.51536 6.56039 6.57052 6.64015 6.64373 6.64669 6.64815 6.65121 6.70461 6.74042 6.74791 6.75188 6.76525 6.86047 6.90009 6.91935 6.94112 6.94691 6.95643 6.98693 6.98934 6.99728 7.00065 7.01184 7.01963 7.02679 7.03805 7.04610 7.07441 7.07650 7.09061 7.10108 7.13225 7.14703 7.15168 7.18069 7.22220 7.35263 7.36761 7.39538 7.43976 7.45213 7.65265 8.05123 8.06525 14.36788 14.36948 14.37409 14.37803 14.38702 14.39174 14.39718 14.40167 14.40582 14.40894 14.41792 14.42383 14.43081 14.43288 14.43796 14.44597 14.45433 14.45892 14.47184 14.47509 14.47960 14.48758 14.49432 14.51683 14.52567 14.54914 14.60047 14.67245 14.67768 14.68562 14.68731 14.69198 14.69912 14.70404 14.71398 14.77276 14.94298 15.04291 15.04655 15.05680 15.06606 15.07946 15.08129 15.08905 15.09730 15.99503 19.32718 19.34286 19.35269 19.36749 19.37122 19.39136 19.40430 19.41003 19.44279 19.46889 19.50621 19.56313 19.60311 19.63602 19.67932 50.01489 50.02032 50.02730 50.04080 50.05715 50.06684 50.08728 50.09529 50.12190 66.98124 67.06615 67.07924 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 28 29 30 31 B F F F 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 1.336122 -0.508808 -0.505852 -0.466379 -1.226700 0.665277 0.766612 0.331464 0.439634 0.374289 -0.892181 0.453048 -0.804762 0.293301 0.407316 0.490452 -0.740475 0.304655 -0.792120 0.452551 -0.783581 0.407392 -0.672797 0.369819 0.310969 -0.856374 0.426678 0.412708 -0.794050 0.301646 0.500144 -0.00000 5.3298 0.7549 5.3128 7.5632 -82.9804 -65.3250 -94.7402 1.6163 6.9376 2.9822 -1.9652 15.6902 -13.7250 1.6163 6.9376 2.9822 20.1914 -71.0455 10.3033 54.7282 76.4790 73.8470 1.6820 -0.0759 9.8069 -3.9556 -1906.6104 -1198.3462 -910.5848 48.8337 76.0912 48.6443 11.4449 99.8073 43.9561 -458.2088 -413.2835 -433.1037 23.6239 -14.9751 6.9579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF24water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0892473 RMSD=9.590e-09 Dipole=-0.378867,2.8897555,-0.5999458 Quadrupole=9.9343592,2.1399012,-12.0742604,4.428263,-2.8887321,1.2845017 PG=C01 [X(B1F3H18O9)] 0 -0.4294585175 -1.9643938137 -0.6066249981 0 0.4171541259 -1.556068316 0.4611422079 0 0.0170754148 -3.1864936382 -1.104984772 0 -1.7506515018 -2.0601839044 -0.1323969799 0 -0.4044346841 -0.9658119382 -1.7092370938 0 0.5208419084 -0.786657575 -2.1129361058 0 -0.8777635646 -0.0549733991 -1.5358500597 0 2.3337984058 -0.9788792843 0.1683978443 0 1.5648527185 2.463385606 0.6687811996 0 0.6004486389 -0.4310959467 2.0186892794 0 -1.5940305243 1.2303585386 -1.3566037184 0 -1.0057801691 1.8883729664 -0.9240627933 0 1.9111818521 -0.4383262593 -2.6557328112 0 2.2701483078 -1.1771722951 -3.1642259923 0 -2.2679558519 1.0161259117 -0.6771509735 0 2.4411583068 -0.403156008 -1.8201243906 0 2.3400745416 1.9743687393 1.0266643187 0 2.9501543525 2.63675134 1.3733878994 0 3.036620913 -0.415783037 -0.1884989737 0 2.8570369729 0.4635928143 0.2068342858 0 0.7981230868 0.2747901675 2.6521661919 0 1.4221172618 0.8558644455 2.1708484933 0 -3.1543547516 0.2577096326 0.7137621015 0 -2.8196133871 -0.6419547117 0.5662570733 0 -4.1147168944 0.180848168 0.7749132307 0 -1.4319794935 1.9032540726 2.2450409546 0 -0.6957828609 1.2970996321 2.4800383071 0 -2.079650176 1.3374452145 1.7830106112 0 -0.058935704 2.9781443568 0.1559343727 0 -0.2142791253 3.922216812 0.0254842886 0 -0.5914937552 2.7165448377 0.9493644221