Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization acidity/ CONF86 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7673,-1.2027,.7433;-.0847,-.0984,1.3426;-.5503,-1.1695,-.6483;-.1728,-2.3676,1.2627;-2.1827,-1.1476,.9671;-2.4074,-1.1578,1.9024;2.1505,-.1115,1.6711;-1.2597,3.0493,.74;2.3209,-.1552,-1.8298;.1827,2.3017,-.2701;-.4108,2.0361,-1.0091;2.8394,1.2772,-.9417;2.9924,.8009,-.1001;.1794,1.5273,.3098;1.9874,1.7226,-.804;-2.0932,3.2601,1.1972;-2.4249,4.0359,.7355;3.0555,-.2661,1.3805;3.0008,-1.1269,.914;1.999,-.9987,-2.2194;1.0664,-1.0175,-1.9777;-3.4207,1.1515,-.103;-3.0401,.3416,.2847;-3.0355,1.8775,.4251;-1.631,1.4505,-2.1525;-2.3382,1.3354,-1.4769;-1.2999,.5582,-2.2948;2.7154,-2.6033,-.0693;2.4908,-2.1056,-.8846;1.8586,-2.836,.3054; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229257/Gau-5710.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229257/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ CONF86 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 11 19 19 19 16 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 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 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 (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 2 3 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 21 6 23 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4298 1.4088 1.4072 1.4341 1.9441 2.0987 0.9619 1.8489 0.963 1.913 0.9738 1.7633 0.9833 0.9844 0.9674 1.9691 1.7717 0.9791 0.9713 1.8261 0.9618 1.8427 0.9806 1.7967 0.9636 1.8024 0.9753 0.9769 1.7588 0.9847 0.9624 0.9813 0.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 8 8 8 11 11 14 9 9 13 8 8 17 7 7 13 9 9 21 3 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 3 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 21 6 23 23 11 14 15 14 15 15 13 15 15 17 24 24 13 19 19 21 29 29 20 24 26 26 26 27 27 29 30 30 108.8 106.4367 112.0909 108.6085 107.7742 113.0254 119.2133 138.2517 112.45 115.532 105.0161 92.7075 89.6435 161.6435 103.4182 105.6483 85.9984 94.8037 100.7225 103.7788 104.143 94.5038 103.1617 96.8017 103.4143 97.1981 103.5439 98.2843 93.8068 154.9431 104.3798 99.0428 95.8463 95.1908 99.4942 103.893 94.2604 97.2847 104.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 10 12 10 12 2 10 18 5 16 22 20 10 12 10 12 2 10 18 5 16 22 20 8 9 11 13 14 15 19 23 24 26 29 8 9 11 13 14 15 19 23 24 26 29 16 20 25 18 10 12 28 22 22 25 28 16 20 25 18 10 12 28 22 22 25 28 5 1 1 3 9 4 1 9 1 1 1 5 1 1 3 9 4 1 9 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.0262 173.6178 170.8599 181.2827 168.2272 173.9153 175.3731 176.8035 174.5987 174.0889 185.243 183.6171 174.3294 177.8695 171.3019 183.3369 174.9371 181.0678 189.5647 186.1441 185.9909 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 8 8 11 11 14 14 11 11 14 14 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 29 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 2 2 2 3 3 3 5 5 5 5 5 5 10 10 10 21 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 21 21 28 28 28 28 25 25 25 25 14 14 14 21 21 21 6 23 6 23 6 23 8 11 15 20 24 26 24 26 9 13 9 13 9 13 17 24 17 24 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 3 3 19 30 19 30 11 27 11 27 28.9954 145.8595 -90.095 50.7716 -64.6968 172.5284 -59.7481 60.7853 -179.4403 -58.9069 60.537 -178.9296 101.7005 9.2825 -96.455 8.901 -65.5558 31.9973 58.5752 156.1283 135.6278 39.8555 -31.4003 -127.1727 70.3079 -25.4645 -68.5311 34.2027 -171.9717 -69.2379 122.0705 -135.1956 -30.8886 -135.3706 58.6114 -45.8706 147.5565 43.0745 -90.3853 13.5863 10.4796 114.4512 85.1603 -9.6682 -19.3387 -114.1672 69.8241 -29.4112 174.6649 75.4295 86.9728 -17.3599 -10.628 -114.9606 -68.8186 30.6532 12.0204 109.3484 -91.8876 5.4404 -75.3114 24.5026 29.7574 129.5715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1060.8910944077 30 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= 388 RedAO= T EigKep= 1.91D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00222 0.00282 0.00314 0.00413 0.00439 0.00484 0.00535 0.00553 0.00659 0.00808 0.00910 0.01183 0.01234 0.01424 0.01531 0.01872 0.02181 0.02508 0.02850 0.02976 0.03190 0.03631 0.03738 0.04160 0.04215 0.04372 0.04476 0.04632 0.04801 0.05067 0.05174 0.05455 0.05477 0.05766 0.05822 0.06027 0.06204 0.06215 0.06410 0.06492 0.06563 0.06733 0.06928 0.07097 0.07143 0.07346 0.07460 0.07973 0.08152 0.08530 0.08628 0.08978 0.09282 0.10060 0.10625 0.11004 0.11768 0.12153 0.12783 0.15411 0.18344 0.30954 0.39641 0.43410 0.44246 0.46326 0.47063 0.48228 0.48834 0.49323 0.49908 0.50237 0.50513 0.51298 0.51545 0.52318 0.53416 0.54726 0.54999 0.55096 0.55372 0.56967 0.83387 -2.54319768e-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 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 2.73598 2.69764 2.69236 2.69477 3.49285 3.60809 1.82260 3.48778 1.83298 3.49548 1.85288 3.44216 1.85691 1.85705 1.83856 3.61023 3.47456 1.85221 1.84618 3.52710 1.82388 3.50899 1.85221 3.52415 1.83259 3.50789 1.85093 1.85003 3.43264 1.85958 1.82939 1.85355 1.83386 1.88162 1.85662 1.95508 1.88671 1.89574 1.98440 2.12585 2.21492 1.94985 1.98804 1.87811 1.66194 1.63222 2.77893 1.79578 1.82137 1.55154 1.62525 1.72621 1.80812 1.83437 1.64039 1.93771 1.63736 1.78905 1.72572 1.81565 1.74371 1.57997 2.91781 1.83499 1.68277 1.68917 1.62433 1.63450 1.79478 1.61759 1.62838 1.80733 2.90561 3.03335 2.92028 2.93399 3.05685 2.89675 2.88901 3.07488 3.07526 2.96927 2.94436 3.18154 3.21364 3.03438 3.14643 3.02046 3.19215 3.06138 3.08029 3.29714 3.23396 3.22630 0.59443 2.61474 -1.49030 0.87324 -1.12721 2.99525 -1.07175 1.06087 3.13502 -1.01554 1.03380 -3.11677 1.67671 -0.00036 -1.82042 0.18939 -1.17375 0.53816 1.00702 2.71893 2.65243 1.01935 -0.59260 -2.22568 1.18442 -0.44866 -1.27324 0.66317 -3.06928 -1.13287 1.70935 -2.63743 -0.48840 -2.28303 1.14703 -0.64760 2.72324 0.92861 -1.40674 0.38541 0.31398 2.10613 1.38718 -0.21422 -0.42563 -2.02703 1.19710 -0.49361 3.05753 1.36682 1.45288 -0.35446 -0.19080 -1.99814 -1.26507 0.48635 0.21059 1.83433 -1.60083 0.02291 -1.38818 0.24092 0.45402 2.08312 -0.00007 0.00005 0.00000 0.00006 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00015 -0.00027 -0.00005 0.00007 0.00012 -0.00035 -0.00002 0.00037 0.00002 -0.00012 0.00002 -0.00037 0.00000 -0.00007 -0.00000 0.00032 0.00089 -0.00002 -0.00003 0.00028 0.00001 -0.00063 -0.00004 0.00045 0.00000 0.00082 -0.00004 0.00003 0.00019 -0.00003 -0.00003 -0.00006 -0.00001 -0.00005 -0.00001 -0.00002 0.00018 0.00003 -0.00011 0.00029 0.00005 0.00012 -0.00025 -0.00011 -0.00019 -0.00040 -0.00010 0.00003 0.00028 0.00039 0.00040 0.00004 -0.00003 -0.00004 0.00024 -0.00080 -0.00011 -0.00001 -0.00021 0.00003 0.00037 -0.00026 0.00019 0.00004 0.00016 0.00005 -0.00007 -0.00007 0.00013 0.00000 0.00044 0.00002 -0.00005 -0.00010 -0.00022 -0.00038 -0.00044 -0.00040 -0.00054 -0.00005 -0.00001 0.00017 -0.00011 0.00020 0.00047 0.00011 0.00003 0.00009 -0.00031 0.00025 -0.00060 -0.00005 0.00022 0.00027 -0.00010 0.00007 -0.00009 -0.00014 -0.00019 -0.00018 -0.00041 -0.00065 -0.00035 -0.00059 -0.00052 -0.00076 0.00024 0.00044 0.00013 0.00144 0.00040 0.00049 0.00043 0.00052 -0.00002 -0.00039 0.00022 -0.00015 0.00032 -0.00005 0.00111 0.00029 0.00111 0.00028 0.00102 0.00019 -0.00021 -0.00034 -0.00063 -0.00075 -0.00025 -0.00038 0.00093 0.00088 0.00100 0.00095 -0.00047 -0.00023 -0.00048 -0.00024 -0.00006 -0.00026 -0.00011 -0.00031 -0.00060 -0.00062 -0.00045 -0.00047 -0.00126 -0.00093 0.00009 0.00050 0.00009 0.00051 0.00001 -0.00009 0.00008 -0.00002 -0.00021 0.00015 0.00001 0.00011 -0.00002 0.00005 0.00002 -0.00013 0.00002 0.00005 -0.00001 -0.00016 0.00003 0.00002 0.00001 -0.00030 0.00005 0.00001 0.00002 -0.00012 0.00000 -0.00015 -0.00000 0.00028 0.00001 0.00017 0.00002 0.00001 -0.00018 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00007 0.00004 -0.00006 -0.00002 -0.00006 -0.00010 0.00010 -0.00022 0.00019 0.00003 0.00012 0.00001 -0.00007 -0.00004 0.00000 -0.00014 0.00003 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0.00001 -0.00053 0.00003 -0.00006 0.00001 0.00002 0.00094 -0.00000 -0.00001 0.00015 0.00001 -0.00078 -0.00004 0.00073 0.00002 0.00099 -0.00002 0.00005 0.00002 -0.00001 -0.00002 -0.00007 -0.00000 -0.00003 0.00006 0.00002 0.00012 0.00001 -0.00018 0.00019 0.00015 -0.00010 -0.00007 -0.00008 -0.00007 -0.00039 -0.00018 -0.00001 0.00029 0.00025 0.00043 0.00025 -0.00005 -0.00004 0.00040 -0.00096 -0.00012 -0.00004 -0.00017 -0.00006 0.00028 -0.00031 0.00008 0.00002 0.00001 0.00017 -0.00030 0.00003 0.00006 -0.00006 0.00046 -0.00001 -0.00025 -0.00031 -0.00027 -0.00014 -0.00033 -0.00032 -0.00068 -0.00011 -0.00007 0.00016 0.00016 0.00021 0.00030 0.00017 -0.00003 0.00010 -0.00022 0.00019 -0.00041 0.00002 -0.00011 0.00016 0.00005 0.00020 0.00004 -0.00026 -0.00038 -0.00024 -0.00043 -0.00067 -0.00042 -0.00066 -0.00047 -0.00070 0.00035 0.00044 0.00014 0.00202 0.00041 0.00057 0.00026 0.00041 -0.00029 -0.00073 0.00029 -0.00015 0.00032 -0.00012 0.00103 0.00006 0.00107 0.00010 0.00155 0.00058 0.00008 0.00003 -0.00031 -0.00037 -0.00011 -0.00016 0.00067 0.00060 0.00098 0.00091 -0.00033 0.00000 -0.00034 -0.00001 0.00010 0.00005 0.00008 0.00004 -0.00041 -0.00040 -0.00022 -0.00022 -0.00179 -0.00158 -0.00006 0.00039 0.00004 0.00049 -0.00022 -0.00022 -0.00018 -0.00018 2.73591 2.69752 2.69232 2.69495 3.49295 3.60778 1.82260 3.48801 1.83301 3.49541 1.85289 3.44162 1.85694 1.85699 1.83857 3.61025 3.47550 1.85221 1.84617 3.52725 1.82389 3.50821 1.85217 3.52488 1.83261 3.50888 1.85091 1.85008 3.43266 1.85956 1.82937 1.85349 1.83386 1.88159 1.85668 1.95510 1.88683 1.89575 1.98422 2.12604 2.21507 1.94974 1.98797 1.87804 1.66187 1.63183 2.77875 1.79577 1.82166 1.55179 1.62568 1.72646 1.80807 1.83434 1.64079 1.93676 1.63724 1.78901 1.72555 1.81559 1.74400 1.57966 2.91789 1.83501 1.68277 1.68934 1.62403 1.63453 1.79484 1.61753 1.62884 1.80732 2.90536 3.03304 2.92001 2.93385 3.05652 2.89644 2.88833 3.07477 3.07520 2.96943 2.94452 3.18175 3.21394 3.03454 3.14640 3.02056 3.19193 3.06157 3.07987 3.29717 3.23385 3.22646 0.59448 2.61494 -1.49026 0.87298 -1.12759 2.99500 -1.07218 1.06020 3.13460 -1.01620 1.03333 -3.11747 1.67706 0.00008 -1.82028 0.19140 -1.17333 0.53873 1.00728 2.71934 2.65214 1.01862 -0.59231 -2.22583 1.18474 -0.44878 -1.27220 0.66324 -3.06822 -1.13278 1.71090 -2.63684 -0.48832 -2.28301 1.14671 -0.64797 2.72313 0.92845 -1.40607 0.38601 0.31496 2.10704 1.38684 -0.21422 -0.42598 -2.02704 1.19720 -0.49355 3.05761 1.36686 1.45247 -0.35486 -0.19103 -1.99836 -1.26686 0.48477 0.21053 1.83472 -1.60078 0.02340 -1.38840 0.24069 0.45384 2.08294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.001069 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.267004e-07 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 2 3 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 21 6 23 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4478 1.4275 1.4247 1.426 1.8483 1.9093 0.9645 1.8457 0.97 1.8497 0.9805 1.8215 0.9826 0.9827 0.9729 1.9105 1.8387 0.9801 0.977 1.8665 0.9652 1.8569 0.9801 1.8649 0.9698 1.8563 0.9795 0.979 1.8165 0.984 0.9681 0.9809 0.9704 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 8 8 8 11 11 14 9 9 13 8 8 17 7 7 13 9 9 21 3 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 3 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 21 6 23 23 11 14 15 14 15 15 13 15 15 17 24 24 13 19 19 21 29 29 20 24 26 26 26 27 27 29 30 30 107.8087 106.3765 112.0176 108.1005 108.6181 113.6977 121.8024 126.9057 111.718 113.9064 107.6079 95.2222 93.5195 159.221 102.8905 104.3569 88.8968 93.1198 98.9044 103.5975 105.1018 93.9876 111.0229 93.8139 102.5052 98.8763 104.0291 99.9074 90.5256 167.1781 105.1373 96.4154 96.782 93.0675 93.6499 102.8331 92.6812 93.2993 103.5524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 10 12 2 10 18 5 16 22 20 10 12 10 12 2 10 18 5 16 22 8 9 11 13 14 15 19 23 24 26 29 8 9 11 13 14 15 19 23 24 26 16 20 25 18 10 12 28 22 22 25 28 16 20 25 18 10 12 28 22 22 25 5 1 1 3 9 4 1 9 1 1 1 5 1 1 3 9 4 1 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.4793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7982 167.3199 168.105 175.1447 165.9717 165.5282 176.1779 176.1997 170.1267 168.6993 182.2887 184.1281 173.8569 180.277 173.0595 182.8966 175.4044 176.4874 188.9125 185.292 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 8 8 11 11 14 14 11 11 14 14 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 29 9 9 21 21 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 2 2 2 3 3 3 5 5 5 5 5 5 10 10 10 21 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 21 21 28 28 28 28 25 25 25 14 14 14 21 21 21 6 23 6 23 6 23 8 11 15 20 24 26 24 26 9 13 9 13 9 13 17 24 17 24 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 3 3 19 30 19 30 11 27 11 34.0585 149.8133 -85.3878 50.0327 -64.5845 171.615 -61.4068 60.7834 179.6233 -58.1864 59.2323 -178.5775 96.0686 -0.0205 -104.3023 10.851 -67.2509 30.8346 57.6979 155.7833 151.9731 58.4044 -33.9537 -127.5223 67.8623 -25.7064 -72.9511 37.9971 -175.8571 -64.9089 97.9385 -151.1134 -27.9834 -130.8081 65.7197 -37.105 156.0301 53.2054 -80.6004 22.0824 17.9897 120.6724 79.4794 -12.274 -24.3869 -116.1402 68.5888 -28.2816 175.1834 78.313 83.2436 -20.309 -10.9323 -114.4849 -72.4833 27.8658 12.0658 105.0991 -91.7206 1.3128 -79.537 13.8035 26.0136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0323427197 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7673,-1.2027,.7433;-.0847,-.0984,1.3426;-.5503,-1.1695,-.6483;-.1728,-2.3676,1.2627;-2.1827,-1.1476,.9671;-2.4074,-1.1578,1.9024;2.1505,-.1115,1.6711;-1.2597,3.0493,.74;2.3209,-.1552,-1.8298;.1827,2.3017,-.2701;-.4108,2.0361,-1.0091;2.8394,1.2772,-.9417;2.9924,.8009,-.1001;.1794,1.5273,.3098;1.9874,1.7226,-.804;-2.0932,3.2601,1.1972;-2.4249,4.0359,.7355;3.0555,-.2661,1.3805;3.0008,-1.1269,.914;1.999,-.9987,-2.2194;1.0664,-1.0175,-1.9777;-3.4207,1.1515,-.103;-3.0401,.3416,.2847;-3.0355,1.8775,.4251;-1.631,1.4505,-2.1525;-2.3382,1.3354,-1.4769;-1.2999,.5582,-2.2948;2.7154,-2.6033,-.0693;2.4908,-2.1056,-.8846;1.8586,-2.836,.3054; 0.000000 1.429845 0.000000 1.408769 2.308112 0.000000 1.407179 2.272279 2.286907 0.000000 1.434109 2.375596 2.296688 2.369704 0.000000 2.008884 2.613550 3.155137 2.620342 0.961939 0.000000 3.250400 2.259295 3.713950 3.264127 4.510682 4.682201 0.000000 4.280427 3.413492 4.497607 5.549534 4.303212 4.513110 4.742115 0.000000 4.153936 3.981746 3.266331 4.547235 5.393590 6.106711 3.505343 5.449175 0.000000 3.769624 2.903911 3.567793 4.927274 4.361591 4.836973 3.669390 1.913022 3.611235 0.000000 3.699698 3.192652 3.228807 4.960884 4.145001 4.760690 4.284484 2.192389 3.596922 0.984382 0.000000 4.690148 3.957394 4.190779 5.217058 5.894536 6.445749 3.038119 4.771958 1.763274 2.925595 3.338401 0.000000 4.342884 3.515453 4.090672 4.681347 5.631816 6.083098 2.162945 4.882740 2.087329 3.189932 3.732842 0.979109 0.000000 2.921866 1.944087 2.953513 4.025249 3.628671 4.054392 2.902467 2.138348 3.463363 0.967424 1.531960 2.950354 2.933998 0.000000 4.305789 3.495350 3.850782 5.066331 5.363307 5.910641 3.084937 3.832422 2.165597 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1.532950 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0888,1.5948,-.1997;.0695,.4664,-1.1067;.1872,1.0845,1.1299;1.2818,2.3193,-.4852;-1.0968,2.3809,-.299;-1.2047,2.754,-1.1819;1.6051,-.4769,-1.8361;-2.7806,-1.6023,-1.0712;1.9611,-1.5775,1.3175;-1.1435,-1.9335,-.2764;-1.4178,-1.6379,.6198;1.5646,-2.8189,.0448;1.9333,-2.2717,-.6801;-.7325,-1.1355,-.6517;.6017,-2.667,-.0198;-3.6029,-1.2061,-1.4293;-4.3069,-1.8157,-1.1757;2.4567,-.9392,-1.8776;3.0171,-.4063,-1.2754;2.1745,-.8232,1.9099;1.4415,-.2029,1.774;-3.4231,.943,.3995;-2.6423,1.4585,.11;-3.5475,.2587,-.2896;-1.925,-.6778,2.1036;-2.542,-.1089,1.5898;-1.1114,-.1535,2.1189;3.6473,.7253,.0663;3.2532,.1769,.7777;2.969,1.3979,-.1046; 0.5962052 0.3746659 0.3161112 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.80D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 -2.11916092e+00 3.58459296e-01 -6.72744862e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 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 -0.005702394 0.000945263 0.000805657 0.005221200 0.007832246 0.001512694 0.002642933 0.002006277 -0.009845625 0.005371959 -0.009810439 0.003439590 -0.004581669 0.001135474 -0.001089899 0.000497474 -0.000395802 0.002128091 -0.005355478 0.000986857 0.001644772 0.004149404 -0.001175515 -0.001974810 0.000857327 0.001678852 0.000256817 0.001561633 0.002032949 0.000022780 -0.000204390 0.000208780 -0.000925587 0.002439103 0.000496501 -0.001920373 0.000830075 -0.000954820 0.002131963 -0.000338696 -0.003760683 0.003092858 -0.003728933 0.002678873 0.000144506 -0.001590534 -0.001662051 0.002444937 -0.001839638 0.003631121 -0.000884475 0.003163685 0.001724151 0.000135950 0.000597059 -0.002217870 -0.000840449 0.002120357 -0.001859600 -0.001997138 -0.005269848 -0.000528487 0.001509494 -0.002805843 0.001083213 -0.002021363 0.002271682 -0.004136808 0.001700307 0.000470247 0.002115730 0.001458895 0.000229109 0.002784423 -0.001778032 -0.001559721 -0.000250510 0.001027860 0.001878287 -0.003838109 -0.000776253 0.002731031 -0.000545955 0.000491851 0.000077383 0.000836333 -0.002128025 -0.004132802 -0.001040394 0.002233008 0.009845625 0.002847889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59480400557 -1012.59480575092 -0.000001745346 -1012.59480575113 -0.000000000210 -1012.59480577111 -0.000000019987 -1012.59480577159 -0.000000000479 -1012.59480577163 -0.000000000036 -1012.59480577 6 1.009319731094e+03 -4.564192237740e+03 1.468030743898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT22735.900S Tue Aug 1 18:39:25 2023 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 B F F F O 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 0.976249 -0.465727 -0.478780 -0.469779 -0.795033 0.321534 0.314435 0.382719 0.418629 -0.780352 0.426578 -0.814699 0.397401 0.327644 0.403262 -0.706163 0.312026 -0.724681 0.401470 -0.738440 0.318759 -0.808094 0.407916 0.401499 -0.714979 0.394705 0.308066 -0.732819 0.397226 0.319428 -1.00000 -24.64958 -24.64863 -24.64322 -19.12362 -19.12342 -19.11838 -19.11755 -19.11729 -19.11573 -19.11489 -19.11335 -19.11122 -6.85623 -1.20024 -1.15930 -1.15428 -1.02300 -1.01755 -1.00932 -1.00850 -1.00470 -1.00430 -1.00052 -0.99099 -0.98963 -0.57998 -0.54150 -0.53236 -0.52827 -0.52638 -0.52392 -0.52187 -0.52086 -0.51759 -0.51668 -0.49795 -0.49493 -0.43744 -0.43342 -0.42497 -0.41575 -0.41117 -0.40854 -0.40182 -0.39821 -0.39723 -0.39324 -0.39154 -0.38457 -0.38086 -0.37290 -0.35650 -0.32497 -0.32158 -0.31933 -0.31853 -0.31812 -0.31641 -0.31538 -0.31115 -0.31048 -0.00339 0.02338 0.02551 0.03333 0.06163 0.07751 0.07980 0.08371 0.09111 0.11021 0.11649 0.12583 0.12935 0.13197 0.13562 0.14190 0.14553 0.15349 0.16258 0.16957 0.17263 0.17630 0.17779 0.18007 0.18291 0.19037 0.19596 0.20094 0.21269 0.21578 0.21747 0.22840 0.23465 0.23668 0.23925 0.24492 0.24896 0.25036 0.25829 0.26174 0.26317 0.27076 0.27119 0.27341 0.27570 0.27938 0.28174 0.28604 0.29641 0.30177 0.30581 0.31267 0.31903 0.32928 0.34154 0.34921 0.35894 0.38419 0.39620 0.41118 0.41878 0.43277 0.45684 0.46899 0.47696 0.48453 0.49466 0.49747 0.50649 0.51114 0.51837 0.52936 0.53300 0.54281 0.54500 0.55347 0.55894 0.56585 0.56943 0.57926 0.58855 0.59733 0.61393 0.61652 0.63306 0.63875 0.65579 0.66071 0.67132 0.67302 0.68755 0.69924 0.71730 0.77739 0.94815 0.96216 0.96535 0.97700 0.97985 0.98776 0.99430 0.99915 1.01299 1.02357 1.02966 1.03404 1.04120 1.04922 1.05837 1.06294 1.06567 1.06878 1.07598 1.07970 1.08529 1.09525 1.11023 1.11632 1.12145 1.13921 1.14089 1.17646 1.18401 1.23820 1.24815 1.25000 1.25666 1.27209 1.27511 1.29440 1.32008 1.32352 1.33392 1.34095 1.34660 1.36103 1.36563 1.37212 1.38013 1.39234 1.39985 1.41276 1.41647 1.42061 1.43962 1.44059 1.45391 1.46707 1.47209 1.48000 1.48760 1.49253 1.50370 1.51148 1.52461 1.53452 1.54363 1.55456 1.56040 1.57401 1.58000 1.59610 1.60228 1.63161 1.65015 1.65729 1.69037 1.69398 1.69662 1.73469 1.74115 1.75621 1.76336 1.77520 1.79078 1.80894 1.82030 1.83876 2.00912 2.03298 2.04579 2.07443 2.11157 2.14814 2.17918 2.19257 2.21506 2.24196 2.24421 2.28299 2.29374 2.30074 2.30731 2.35782 2.36884 2.38505 2.39302 2.41400 2.44625 2.45690 2.48368 2.57207 2.64106 2.65601 2.67580 2.69036 2.70003 2.71148 2.72492 2.72634 2.73446 2.74616 2.76354 2.77411 2.78185 2.79342 2.80375 2.82255 3.07672 3.08103 3.09320 3.10446 3.11893 3.12002 3.13194 3.13346 3.13879 3.14587 3.15112 3.15320 3.15737 3.17017 3.17441 3.18069 3.21089 3.21557 3.23938 3.29992 3.32921 3.34548 3.34801 3.35034 3.37458 3.38315 3.39516 3.52924 3.66870 3.68918 3.72495 3.72717 3.74218 3.75852 3.77304 3.79401 3.79800 3.81364 3.82790 3.84049 3.84930 3.85054 3.85893 3.88347 3.91508 3.92325 3.92966 3.93467 3.93810 3.94485 3.94735 3.95414 3.96051 3.98303 4.09695 4.20062 4.22723 4.35413 4.64590 4.67283 5.00982 5.02894 5.03966 5.05083 5.05263 5.06621 5.08038 5.08703 5.20141 5.30706 5.33885 5.35548 5.41050 5.41838 5.42784 5.44265 5.47342 5.49532 5.56428 5.66368 5.68394 5.68997 5.69423 5.71987 5.72805 5.74787 5.76605 6.31686 6.37790 6.40977 6.46189 6.50783 6.53032 6.60428 6.64885 6.66398 14.54978 49.87383 49.90384 49.91397 49.92221 49.92666 49.93246 49.94504 49.96453 49.97075 66.84120 66.84963 66.85791 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 B F F F O 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 1.013890 -0.481824 -0.482281 -0.469688 -0.754332 0.320303 0.319338 0.397889 0.410686 -0.771123 0.398407 -0.801559 0.387259 0.334344 0.401801 -0.731087 0.319034 -0.721761 0.379003 -0.745892 0.312227 -0.805981 0.406719 0.403435 -0.715668 0.382205 0.319380 -0.737678 0.386920 0.326036 -1.00000 -2.18499839e+00 3.81679245e-01 -1.13822736e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5537 0.9701 -2.8931 6.3368 -129.2565 -107.0015 -106.3080 12.9797 6.3377 -3.0310 -15.0679 7.1872 7.8807 12.9797 6.3377 -3.0310 -87.2115 39.8937 -16.3558 -44.1444 -41.3680 -17.0826 -5.5466 33.8188 -18.5820 4.1304 -3014.0118 -1501.9167 -909.5170 224.0473 66.0439 120.0103 -33.9103 22.9847 2.8273 -666.1637 -731.6841 -346.9725 -6.7413 42.2827 8.8213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5948058 6.509E-9 2.955E-5 -16.239716,9.1170633,7.1226526,3.5239179,-1.783693,-0.4516536 C01 [X(B1F3H17O9)] -1.7899118 1.1726815 1.2792547 0.000110684 0.000068304 0.000088879 -0.000036779 -0.000053878 -0.000039901 0.000010711 -0.000039082 -0.000062057 -0.000014669 -0.000011896 -0.000010913 -0.000080588 0.000007534 -0.000026326 0.000015989 -0.000010942 0.000006868 -0.000020932 -0.000007877 -0.000001905 0.000009845 0.000015977 0.000022633 0.000010410 0.000026512 0.000008532 0.000009995 0.000012698 -0.000013442 0.000005183 0.000004447 0.000017937 -0.000008260 -0.000027406 -0.000018851 -0.000004662 0.000000880 0.000015552 -0.000004475 -0.000014935 0.000012194 -0.000010550 0.000018554 0.000026835 0.000023944 -0.000028341 0.000012473 -0.000015563 -0.000009939 -0.000006835 0.000019284 -0.000009030 0.000003487 0.000001575 0.000016589 0.000008456 0.000011212 -0.000069351 -0.000049960 -0.000011840 0.000108245 0.000023400 -0.000006346 0.000011418 -0.000014530 0.000007084 -0.000006192 -0.000004869 -0.000008110 0.000027348 0.000016826 -0.000008058 -0.000003139 -0.000037964 0.000010809 0.000005580 0.000025353 0.000000888 0.000000183 0.000001334 -0.000000895 -0.000020634 -0.000020672 -0.000003645 -0.000005974 0.000024740 -0.000012239 -0.000005655 -0.000007275 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7284,-1.2451,.5976;.0323,-.1496,1.1611;-.6187,-1.1672,-.8236;-.0862,-2.4424,1.0263;-2.1079,-1.1761,.9522;-2.2342,-1.2308,1.9068;1.9376,-.1226,1.547;-1.2,3.1124,.666;2.2394,-.0952,-1.7983;.1762,2.2816,-.2492;-.3745,2.0187,-1.0194;2.8189,1.3799,-.9004;2.961,.883,-.0676;.1531,1.4892,.3148;1.958,1.8201,-.7612;-2.0228,3.3382,1.1491;-2.3194,4.1723,.7645;2.8943,-.2306,1.4288;2.9556,-1.0973,.9753;1.8981,-.9388,-2.169;.9866,-.9878,-1.8415;-3.3729,1.1496,-.0268;-2.9558,.354,.3637;-2.9784,1.9065,.4527;-1.5839,1.2385,-2.1637;-2.3023,1.2418,-1.4913;-1.201,.3549,-2.065;2.6145,-2.6321,-.0277;2.4547,-2.1169,-.847;1.7262,-2.7466,.3458; Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization acidity/ CONF86 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7284,-1.2451,.5976;.0323,-.1496,1.1611;-.6187,-1.1672,-.8236;-.0862,-2.4424,1.0263;-2.1079,-1.1761,.9522;-2.2342,-1.2308,1.9068;1.9376,-.1226,1.547;-1.2,3.1124,.666;2.2394,-.0952,-1.7983;.1762,2.2816,-.2492;-.3745,2.0187,-1.0194;2.8189,1.3799,-.9004;2.961,.883,-.0676;.1531,1.4892,.3148;1.958,1.8201,-.7612;-2.0228,3.3382,1.1491;-2.3194,4.1723,.7645;2.8943,-.2306,1.4288;2.9556,-1.0973,.9753;1.8981,-.9388,-2.169;.9866,-.9878,-1.8415;-3.3729,1.1496,-.0268;-2.9558,.354,.3637;-2.9784,1.9065,.4527;-1.5839,1.2385,-2.1637;-2.3023,1.2418,-1.4913;-1.201,.3549,-2.065;2.6145,-2.6321,-.0277;2.4547,-2.1169,-.847;1.7262,-2.7466,.3458; Optimization acidity/ CONF86 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 11 19 19 19 16 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 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 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 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/acidity/water/CONF86/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 2 3 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 21 6 23 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4478 1.4275 1.4247 1.426 1.8483 1.9093 0.9645 1.8457 0.97 1.8497 0.9805 1.8215 0.9826 0.9827 0.9729 1.9105 1.8387 0.9801 0.977 1.8665 0.9652 1.8569 0.9801 1.8649 0.9698 1.8563 0.9795 0.979 1.8165 0.984 0.9681 0.9809 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 8 8 8 11 11 14 9 9 13 8 8 17 7 7 13 9 9 21 3 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 3 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 21 6 23 23 11 14 15 14 15 15 13 15 15 17 24 24 13 19 19 21 29 29 20 24 26 26 26 27 27 29 30 30 107.8087 106.3765 112.0176 108.1005 108.6181 113.6977 121.8024 126.9057 111.718 113.9064 107.6079 95.2222 93.5195 159.221 102.8905 104.3569 88.8968 93.1198 98.9044 103.5975 105.1018 93.9876 111.0229 93.8139 102.5052 98.8763 104.0291 99.9074 90.5256 167.1781 105.1373 96.4154 96.782 93.0675 93.6499 102.8331 92.6812 93.2993 103.5524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 10 12 10 12 2 10 18 5 16 22 20 10 12 10 12 2 10 18 5 16 22 20 8 9 11 13 14 15 19 23 24 26 29 8 9 11 13 14 15 19 23 24 26 29 16 20 25 18 10 12 28 22 22 25 28 16 20 25 18 10 12 28 22 22 25 28 5 1 1 3 9 4 1 9 1 1 1 5 1 1 3 9 4 1 9 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.4793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7982 167.3199 168.105 175.1447 165.9717 165.5282 176.1779 176.1997 170.1267 168.6993 182.2887 184.1281 173.8569 180.277 173.0595 182.8966 175.4044 176.4874 188.9125 185.292 184.8536 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 6 6 8 8 11 11 14 14 11 11 14 14 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 29 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 2 2 2 3 3 3 5 5 5 5 5 5 10 10 10 21 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 21 21 28 28 28 28 25 25 25 25 14 14 14 21 21 21 6 23 6 23 6 23 8 11 15 20 24 26 24 26 9 13 9 13 9 13 17 24 17 24 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 3 3 19 30 19 30 11 27 11 27 34.0585 149.8133 -85.3878 50.0327 -64.5845 171.615 -61.4068 60.7834 179.6233 -58.1864 59.2323 -178.5775 96.0686 -0.0205 -104.3023 10.851 -67.2509 30.8346 57.6979 155.7833 151.9731 58.4044 -33.9537 -127.5223 67.8623 -25.7064 -72.9511 37.9971 -175.8571 -64.9089 97.9385 -151.1134 -27.9834 -130.8081 65.7197 -37.105 156.0301 53.2054 -80.6004 22.0824 17.9897 120.6724 79.4794 -12.274 -24.3869 -116.1402 68.5888 -28.2816 175.1834 78.313 83.2436 -20.309 -10.9323 -114.4849 -72.4833 27.8658 12.0658 105.0991 -91.7206 1.3128 -79.537 13.8035 26.0136 119.3542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00063 0.00087 0.00137 0.00169 0.00197 0.00235 0.00241 0.00273 0.00308 0.00407 0.00416 0.00426 0.00481 0.00545 0.00551 0.00606 0.00656 0.00699 0.00749 0.00837 0.00846 0.00902 0.00991 0.01011 0.01048 0.01058 0.01094 0.01180 0.01233 0.01318 0.01330 0.01388 0.01429 0.01458 0.01529 0.01584 0.01674 0.01740 0.01761 0.01817 0.01879 0.01997 0.02158 0.02263 0.02583 0.02872 0.03912 0.04634 0.04849 0.05157 0.05352 0.05651 0.06142 0.06358 0.06648 0.06742 0.07416 0.07811 0.08067 0.12113 0.13093 0.19856 0.22883 0.26357 0.36965 0.38806 0.41868 0.43041 0.43696 0.44430 0.45245 0.45509 0.45819 0.46176 0.46372 0.47490 0.48397 0.49801 0.50279 0.51418 0.52683 0.52785 0.54070 Angle between quadratic step and forces= 81.33 degrees. 1 2 3 0.00322291 0.00009358 0.00000012 0.00007248 0.00001680 0.00001680 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 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 2.73598 2.69764 2.69236 2.69477 3.49285 3.60809 1.82260 3.48778 1.83298 3.49548 1.85288 3.44216 1.85691 1.85705 1.83856 3.61023 3.47456 1.85221 1.84618 3.52710 1.82388 3.50899 1.85221 3.52415 1.83259 3.50789 1.85093 1.85003 3.43264 1.85958 1.82939 1.85355 1.83386 1.88162 1.85662 1.95508 1.88671 1.89574 1.98440 2.12585 2.21492 1.94985 1.98804 1.87811 1.66194 1.63222 2.77893 1.79578 1.82137 1.55154 1.62525 1.72621 1.80812 1.83437 1.64039 1.93771 1.63736 1.78905 1.72572 1.81565 1.74371 1.57997 2.91781 1.83499 1.68277 1.68917 1.62433 1.63450 1.79478 1.61759 1.62838 1.80733 2.90561 3.03335 2.92028 2.93399 3.05685 2.89675 2.88901 3.07488 3.07526 2.96927 2.94436 3.18154 3.21364 3.03438 3.14643 3.02046 3.19215 3.06138 3.08029 3.29714 3.23396 3.22630 0.59443 2.61474 -1.49030 0.87324 -1.12721 2.99525 -1.07175 1.06087 3.13502 -1.01554 1.03380 -3.11677 1.67671 -0.00036 -1.82042 0.18939 -1.17375 0.53816 1.00702 2.71893 2.65243 1.01935 -0.59260 -2.22568 1.18442 -0.44866 -1.27324 0.66317 -3.06928 -1.13287 1.70935 -2.63743 -0.48840 -2.28303 1.14703 -0.64760 2.72324 0.92861 -1.40674 0.38541 0.31398 2.10613 1.38718 -0.21422 -0.42563 -2.02703 1.19710 -0.49361 3.05753 1.36682 1.45288 -0.35446 -0.19080 -1.99814 -1.26507 0.48635 0.21059 1.83433 -1.60083 0.02291 -1.38818 0.24092 0.45402 2.08312 -0.00007 0.00005 0.00000 0.00006 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 0.00027 -0.00000 0.00028 -0.00090 0.00112 0.00003 -0.00021 0.00002 -0.00048 0.00001 -0.00058 0.00007 -0.00010 0.00005 -0.00185 0.00213 -0.00000 0.00009 0.00039 0.00002 -0.00110 -0.00011 0.00241 0.00002 0.00073 0.00004 0.00010 -0.00095 0.00008 0.00001 -0.00006 0.00001 0.00008 0.00015 0.00015 -0.00012 -0.00011 -0.00015 0.00151 -0.00025 -0.00041 0.00039 -0.00018 0.00181 -0.00032 -0.00472 -0.00022 0.00267 0.00083 0.00049 -0.00169 -0.00006 -0.00003 0.00017 -0.00453 0.00011 -0.00021 0.00011 -0.00053 0.00024 0.00082 -0.00174 -0.00005 -0.00097 0.00158 -0.00176 0.00061 0.00005 -0.00096 0.00063 0.00018 -0.00087 -0.00345 -0.00112 0.00002 -0.00000 -0.00077 -0.00123 -0.00004 -0.00001 0.00118 0.00237 0.00019 -0.00168 -0.00046 -0.00005 -0.00019 -0.00161 -0.00014 -0.00004 0.00031 -0.00108 0.00023 0.00196 0.00194 0.00195 -0.01255 -0.01270 -0.01238 -0.00215 -0.00242 -0.00227 -0.00253 -0.00195 -0.00221 0.00054 -0.00125 -0.00408 0.06308 -0.00002 0.00130 -0.00042 0.00091 0.00436 0.00411 0.00189 0.00164 0.00173 0.00148 0.00435 -0.00068 0.00458 -0.00045 0.00261 -0.00241 0.00099 0.00098 0.00075 0.00074 0.00155 0.00155 0.00001 -0.00017 -0.00164 -0.00183 0.00089 0.00031 0.00106 0.00047 0.00132 0.00194 0.00071 0.00133 -0.00131 -0.00150 -0.00132 -0.00150 -0.05300 -0.05258 0.00214 0.00266 0.00250 0.00302 -0.00189 -0.00139 -0.00184 -0.00135 -0.00052 0.00026 -0.00000 0.00027 -0.00089 0.00111 0.00003 -0.00022 0.00002 -0.00048 0.00001 -0.00058 0.00007 -0.00010 0.00006 -0.00184 0.00213 -0.00001 0.00011 0.00039 0.00002 -0.00109 -0.00011 0.00240 -0.00000 0.00073 0.00003 0.00010 -0.00095 0.00008 0.00001 -0.00006 0.00001 0.00005 0.00015 0.00016 -0.00012 -0.00009 -0.00015 0.00152 -0.00034 -0.00041 0.00038 -0.00018 0.00180 -0.00033 -0.00471 -0.00023 0.00266 0.00084 0.00049 -0.00170 -0.00004 -0.00003 0.00017 -0.00454 0.00010 -0.00022 0.00011 -0.00058 0.00024 0.00080 -0.00185 -0.00005 -0.00097 0.00158 -0.00175 0.00061 0.00005 -0.00096 0.00061 0.00019 -0.00087 -0.00348 -0.00110 0.00004 0.00000 -0.00073 -0.00126 -0.00004 -0.00001 0.00118 0.00238 0.00019 -0.00168 -0.00046 -0.00005 -0.00021 -0.00167 -0.00013 -0.00004 0.00032 -0.00109 0.00023 0.00196 0.00193 0.00194 -0.01257 -0.01271 -0.01240 -0.00216 -0.00242 -0.00226 -0.00253 -0.00195 -0.00222 0.00053 -0.00125 -0.00407 0.06307 -0.00002 0.00131 -0.00041 0.00091 0.00436 0.00412 0.00187 0.00162 0.00171 0.00147 0.00434 -0.00069 0.00458 -0.00045 0.00261 -0.00242 0.00100 0.00098 0.00074 0.00073 0.00156 0.00155 0.00001 -0.00018 -0.00165 -0.00184 0.00088 0.00032 0.00102 0.00046 0.00132 0.00194 0.00071 0.00134 -0.00130 -0.00150 -0.00130 -0.00150 -0.05300 -0.05257 0.00215 0.00265 0.00255 0.00305 -0.00189 -0.00139 -0.00185 -0.00135 2.73546 2.69791 2.69236 2.69505 3.49196 3.60920 1.82263 3.48756 1.83299 3.49500 1.85289 3.44158 1.85698 1.85695 1.83862 3.60839 3.47669 1.85221 1.84629 3.52748 1.82391 3.50789 1.85209 3.52656 1.83259 3.50862 1.85096 1.85014 3.43169 1.85966 1.82939 1.85350 1.83387 1.88167 1.85677 1.95524 1.88659 1.89565 1.98425 2.12737 2.21458 1.94943 1.98842 1.87794 1.66375 1.63189 2.77422 1.79555 1.82403 1.55238 1.62574 1.72451 1.80808 1.83434 1.64057 1.93318 1.63747 1.78884 1.72583 1.81507 1.74396 1.58077 2.91596 1.83494 1.68180 1.69074 1.62258 1.63511 1.79483 1.61663 1.62899 1.80752 2.90475 3.02987 2.91918 2.93402 3.05685 2.89602 2.88775 3.07485 3.07526 2.97045 2.94674 3.18173 3.21196 3.03391 3.14638 3.02025 3.19048 3.06126 3.08024 3.29746 3.23287 3.22653 0.59639 2.61666 -1.48836 0.86066 -1.13992 2.98285 -1.07391 1.05845 3.13276 -1.01807 1.03185 -3.11898 1.67724 -0.00161 -1.82449 0.25246 -1.17376 0.53947 1.00660 2.71984 2.65679 1.02347 -0.59074 -2.22407 1.18613 -0.44719 -1.26890 0.66248 -3.06471 -1.13333 1.71196 -2.63985 -0.48741 -2.28205 1.14777 -0.64687 2.72480 0.93016 -1.40673 0.38523 0.31233 2.10429 1.38805 -0.21391 -0.42461 -2.02657 1.19842 -0.49167 3.05824 1.36816 1.45157 -0.35596 -0.19211 -1.99964 -1.31807 0.43378 0.21273 1.83697 -1.59828 0.02596 -1.39007 0.23952 0.45218 2.08178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.018682 0.003219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153766e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.2713775424 30 30 30 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) -0.0337102981 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.447818 0.000000 1.427531 2.323412 0.000000 1.424735 2.299832 2.309003 0.000000 1.426012 2.382792 2.317578 2.386734 0.000000 1.995396 2.619554 3.173142 2.618655 0.964480 0.000000 3.044466 1.944195 3.639437 3.122220 4.222519 4.331448 0.000000 4.383444 3.521979 4.568581 5.676841 4.392894 4.633913 4.591956 0.000000 3.983787 3.692212 3.204396 4.346961 5.256684 5.918673 3.359031 5.309444 0.000000 3.738022 2.814315 3.585590 4.900209 4.314649 4.774473 3.479813 1.849729 3.507937 0.000000 3.659483 3.101835 3.201234 4.916199 4.135010 4.751881 4.064155 2.172120 3.450689 0.982707 0.000000 4.660247 3.788725 4.279142 5.173152 5.851392 6.342734 3.003996 4.648291 1.821512 2.867265 3.258868 0.000000 4.310738 3.339621 4.193918 4.641084 5.565355 5.946100 2.159943 4.777236 2.114931 3.121565 3.649826 0.980149 0.000000 2.886701 1.848337 2.991342 4.002596 3.552753 3.953743 2.701954 2.142203 3.365704 0.972926 1.529343 2.931767 2.897900 0.000000 4.296325 3.359061 3.945587 5.053990 5.333335 5.831028 3.017018 3.698546 2.196190 1.910451 2.355119 0.976958 1.537981 2.127166 0.000000 4.794331 4.048218 5.114833 6.097618 4.519365 4.636252 5.274483 0.980503 6.216175 2.811918 3.026581 5.610465 5.687368 2.974780 4.669029 0.000000 5.648560 4.936189 5.824455 6.986384 5.355806 5.523178 6.097549 1.544677 6.749876 3.290874 3.406275 6.080397 6.276450 3.676178 5.114266 0.965158 0.000000 3.852777 2.875630 4.276875 3.733272 5.113016 5.246915 0.969969 5.340452 3.295735 4.063831 4.662389 2.832767 1.866459 3.422360 3.142965 6.082087 6.856266 0.000000 3.706281 3.078732 4.002060 3.326327 5.064193 5.274450 1.520933 5.923362 3.034816 4.543280 4.977706 3.110165 2.238061 3.870404 3.538627 6.669944 7.459092 0.980145 0.000000 3.827105 3.897930 2.863005 4.050703 5.083953 5.811519 3.804818 5.834993 0.982635 4.125733 3.902904 2.798841 2.977339 3.887077 3.097942 6.683957 7.246719 3.799822 3.321166 0.000000 2.992792 3.260199 1.909320 3.389805 4.173298 4.947994 3.624189 5.280172 1.538839 3.725776 3.401072 3.138291 3.247233 3.388187 3.161510 6.059217 6.659344 3.861024 3.438455 0.969766 0.000000 3.621796 3.833293 3.686188 4.981343 2.822632 3.271348 5.683018 3.009044 6.015421 3.731918 3.275823 6.257397 6.339619 3.558766 5.422852 2.827643 3.297381 6.580358 6.789893 6.060834 5.183341 0.000000 2.751924 3.133415 3.030821 4.061259 1.845654 2.326719 5.056986 3.283809 5.645023 3.728419 3.368589 5.999860 5.956048 3.310079 5.249816 3.223802 3.891648 5.974951 6.117644 5.625530 4.712359 0.979469 0.000000 3.874968 3.713927 4.079760 5.254189 3.241799 3.537063 5.429690 2.159304 6.024821 3.253428 2.993298 5.976364 6.049314 3.162181 5.084149 1.856876 2.380205 6.325175 6.671428 6.224845 5.418608 0.978995 1.555181 0.000000 3.811171 3.948836 2.918085 5.095917 3.976696 4.805217 5.293672 3.415561 4.065611 2.802058 1.838657 4.582632 5.017549 3.036966 3.853582 3.946642 4.209790 5.926085 5.993007 4.106633 3.415801 2.788412 3.008775 3.039181 0.000000 3.609100 3.797616 3.013990 4.982303 3.443123 4.203121 5.391682 3.060741 4.744340 2.960959 2.131348 5.157082 5.464268 3.058194 4.360938 3.382977 3.698152 6.140038 6.261120 4.780979 3.988876 1.816475 2.157901 2.162875 0.984046 0.000000 3.142042 3.490399 2.048643 4.315465 3.502807 4.399659 4.808849 3.880967 3.479898 2.984321 2.131769 4.308899 4.646545 2.963711 3.718332 4.461551 4.881484 5.414846 5.350620 3.359852 2.576510 3.082677 2.996310 3.450376 0.968070 1.526004 0.000000 3.672905 3.774135 3.637729 2.905290 5.038032 5.405205 3.038973 6.930432 3.116380 5.489897 5.616690 4.110855 3.532288 4.812555 4.559746 7.650731 8.442158 2.822584 1.864902 2.822396 2.939987 7.081691 6.332375 7.218719 6.096772 6.428456 5.256477 0.000000 3.602679 3.710922 3.216898 3.173484 4.993976 5.509486 3.158444 6.556809 2.244791 4.989618 5.013718 3.516137 3.140556 4.432961 3.969218 7.334199 8.058694 2.988447 2.147341 1.856295 2.102214 6.730814 6.070031 6.884427 5.413223 5.858843 4.577942 0.980857 0.000000 2.888501 3.206054 3.059529 1.959685 4.187484 4.518786 2.893607 6.556954 3.448340 5.295278 5.383768 4.446925 3.856088 4.518601 4.704740 7.192039 8.025786 2.977880 2.151260 3.102012 2.902557 6.428094 5.615692 6.617862 5.756387 5.959227 4.898965 0.970437 1.532950 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0888,1.5948,-.1997;.0695,.4664,-1.1067;.1872,1.0845,1.1299;1.2818,2.3193,-.4852;-1.0968,2.3809,-.299;-1.2047,2.754,-1.1819;1.6051,-.4769,-1.8361;-2.7806,-1.6023,-1.0712;1.9611,-1.5775,1.3175;-1.1435,-1.9335,-.2764;-1.4178,-1.6379,.6198;1.5646,-2.8189,.0448;1.9333,-2.2717,-.6801;-.7325,-1.1355,-.6517;.6017,-2.667,-.0198;-3.6029,-1.2061,-1.4293;-4.3069,-1.8157,-1.1757;2.4567,-.9392,-1.8776;3.0171,-.4063,-1.2754;2.1745,-.8232,1.9099;1.4415,-.2029,1.774;-3.4231,.943,.3995;-2.6423,1.4585,.11;-3.5475,.2587,-.2896;-1.925,-.6778,2.1036;-2.542,-.1089,1.5898;-1.1114,-.1535,2.1189;3.6473,.7253,.0663;3.2532,.1769,.7777;2.969,1.3979,-.1046; 0.5962052 0.3746659 0.3161112 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= 388 RedAO= T EigKep= 1.80D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59480577161 -1012.59480577 1 1.009319735203e+03 -4.564192249874e+03 1.468030751923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 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= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.53D+01 1.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.56D+00 1.63D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.60D-02 1.57D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 9.07D-05 7.50D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.59D-07 3.46D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.39D-10 1.01D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.06D-13 4.34D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.47D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.571 0.974 118.452 0.910 0.013 116.383 113.345 1.287 110.527 0.766 -0.884 108.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9700.300S Tue Aug 1 18:59:39 2023 -24.64958 -24.64863 -24.64322 -19.12362 -19.12342 -19.11838 -19.11755 -19.11729 -19.11573 -19.11489 -19.11335 -19.11122 -6.85623 -1.20024 -1.15930 -1.15428 -1.02300 -1.01755 -1.00932 -1.00850 -1.00470 -1.00430 -1.00052 -0.99099 -0.98963 -0.57998 -0.54150 -0.53236 -0.52827 -0.52638 -0.52392 -0.52187 -0.52086 -0.51759 -0.51668 -0.49795 -0.49493 -0.43744 -0.43342 -0.42497 -0.41575 -0.41117 -0.40854 -0.40182 -0.39821 -0.39723 -0.39324 -0.39154 -0.38457 -0.38086 -0.37290 -0.35650 -0.32497 -0.32158 -0.31933 -0.31853 -0.31812 -0.31641 -0.31538 -0.31115 -0.31048 -0.00339 0.02338 0.02551 0.03333 0.06163 0.07751 0.07980 0.08371 0.09111 0.11021 0.11649 0.12583 0.12935 0.13197 0.13562 0.14190 0.14553 0.15349 0.16258 0.16957 0.17263 0.17630 0.17779 0.18007 0.18291 0.19037 0.19596 0.20094 0.21269 0.21578 0.21747 0.22840 0.23465 0.23668 0.23925 0.24492 0.24896 0.25036 0.25829 0.26174 0.26317 0.27076 0.27119 0.27341 0.27570 0.27938 0.28174 0.28604 0.29641 0.30177 0.30581 0.31267 0.31903 0.32928 0.34154 0.34921 0.35894 0.38419 0.39620 0.41118 0.41878 0.43277 0.45684 0.46899 0.47696 0.48453 0.49466 0.49747 0.50649 0.51114 0.51837 0.52936 0.53300 0.54281 0.54500 0.55347 0.55894 0.56585 0.56943 0.57926 0.58855 0.59733 0.61393 0.61652 0.63306 0.63875 0.65579 0.66071 0.67132 0.67302 0.68755 0.69924 0.71730 0.77739 0.94815 0.96216 0.96535 0.97700 0.97985 0.98776 0.99430 0.99915 1.01299 1.02357 1.02966 1.03404 1.04120 1.04922 1.05837 1.06294 1.06567 1.06878 1.07598 1.07970 1.08529 1.09525 1.11023 1.11632 1.12145 1.13921 1.14089 1.17646 1.18401 1.23820 1.24815 1.25000 1.25666 1.27209 1.27511 1.29440 1.32008 1.32352 1.33392 1.34095 1.34660 1.36103 1.36563 1.37212 1.38013 1.39234 1.39985 1.41276 1.41647 1.42061 1.43962 1.44059 1.45391 1.46707 1.47209 1.48000 1.48760 1.49253 1.50370 1.51148 1.52461 1.53452 1.54363 1.55456 1.56040 1.57401 1.58000 1.59610 1.60228 1.63161 1.65015 1.65729 1.69037 1.69398 1.69662 1.73469 1.74115 1.75621 1.76336 1.77520 1.79078 1.80894 1.82030 1.83876 2.00912 2.03298 2.04579 2.07443 2.11157 2.14814 2.17918 2.19257 2.21506 2.24196 2.24421 2.28299 2.29374 2.30074 2.30731 2.35782 2.36884 2.38505 2.39302 2.41400 2.44625 2.45690 2.48368 2.57207 2.64106 2.65601 2.67580 2.69036 2.70003 2.71148 2.72492 2.72634 2.73446 2.74616 2.76354 2.77411 2.78185 2.79342 2.80375 2.82255 3.07672 3.08103 3.09320 3.10446 3.11893 3.12002 3.13194 3.13346 3.13879 3.14587 3.15112 3.15320 3.15737 3.17017 3.17441 3.18069 3.21089 3.21557 3.23938 3.29992 3.32921 3.34548 3.34801 3.35034 3.37458 3.38315 3.39516 3.52924 3.66870 3.68918 3.72495 3.72717 3.74218 3.75852 3.77304 3.79401 3.79800 3.81364 3.82790 3.84049 3.84930 3.85054 3.85893 3.88347 3.91508 3.92325 3.92966 3.93467 3.93810 3.94485 3.94735 3.95414 3.96051 3.98303 4.09695 4.20062 4.22723 4.35413 4.64590 4.67283 5.00982 5.02894 5.03966 5.05083 5.05263 5.06621 5.08038 5.08703 5.20141 5.30706 5.33885 5.35548 5.41050 5.41838 5.42784 5.44265 5.47342 5.49532 5.56428 5.66368 5.68394 5.68997 5.69423 5.71987 5.72805 5.74787 5.76605 6.31686 6.37790 6.40977 6.46189 6.50783 6.53032 6.60428 6.64885 6.66398 14.54978 49.87383 49.90384 49.91397 49.92221 49.92666 49.93246 49.94504 49.96453 49.97075 66.84120 66.84963 66.85791 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 B F F F O 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 1.013890 -0.481824 -0.482281 -0.469688 -0.754332 0.320303 0.319338 0.397889 0.410686 -0.771123 0.398407 -0.801559 0.387259 0.334344 0.401800 -0.731087 0.319034 -0.721761 0.379003 -0.745892 0.312227 -0.805981 0.406719 0.403435 -0.715668 0.382205 0.319380 -0.737678 0.386920 0.326036 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.013890 -0.481824 -0.482281 -0.469688 -0.434029 -0.038372 -0.012500 -0.014164 -0.023420 -0.022979 0.004173 -0.014083 -0.024722 -1.00000 -2.18499829e+00 3.81679194e-01 -1.13822748e+00 1.20570594e+02 9.74480550e-01 1.18451812e+02 9.09570771e-01 1.32299806e-02 1.16382887e+02 -6.7557 -0.0010 -0.0007 0.0003 1.6921 8.9530 23.1003 41.2670 44.3764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5505 41.1654 44.1495 53.5311 55.6781 62.6602 65.6315 73.3832 76.0727 108.0998 122.8512 129.2393 141.9193 149.2669 164.3538 175.8923 186.1447 189.0330 190.8907 204.1870 211.6373 213.3729 217.1464 227.3236 266.3948 287.8139 348.5157 363.9167 365.4000 388.2684 397.3128 403.2917 426.1875 444.6278 458.9401 484.2164 498.6682 507.1190 517.7132 522.8628 556.2020 565.9926 584.3621 591.1291 596.9932 644.5303 696.9872 714.5096 723.8649 730.5856 733.2960 744.3616 759.7453 856.6610 876.3774 890.6701 906.5027 1063.7493 1125.1825 1620.7635 1632.8512 1645.3370 1648.5006 1650.9448 1652.2413 1662.0989 1670.5368 3393.8914 3417.6830 3453.0838 3476.6879 3483.6473 3491.6949 3512.9350 3529.0490 3537.8594 3577.7793 3680.1224 3720.6361 3735.2888 3739.1781 3780.4086 3830.2930 3830.3535 7.6949 6.9583 8.0189 6.6385 8.2590 7.6747 8.4907 7.2082 7.5582 6.0996 7.7311 7.1935 6.6687 7.3198 6.9497 6.4260 7.7454 7.7269 6.8163 8.1221 7.6749 7.0245 7.1314 7.1077 1.1188 1.5146 1.9585 1.5951 1.4470 1.6209 1.0692 1.0531 1.0805 1.0467 1.0666 5.3636 10.5909 5.6066 1.1381 1.0527 1.0619 1.0546 1.0658 1.0532 1.0494 1.0508 1.0615 1.1106 1.0429 2.2925 1.1007 1.3546 1.0819 4.0312 1.0425 1.0450 5.7304 6.9949 1.7584 1.0735 1.0703 1.0743 1.0747 1.0767 1.0758 1.0750 1.0697 1.0631 1.0623 1.0631 1.0639 1.0609 1.0618 1.0546 1.0626 1.0836 1.0724 1.0653 1.0671 1.0667 1.0663 1.0652 1.0663 1.0670 0.0023 0.0069 0.0092 0.0112 0.0151 0.0178 0.0215 0.0229 0.0258 0.0420 0.0687 0.0708 0.0791 0.0961 0.1106 0.1171 0.1581 0.1627 0.1463 0.1995 0.2025 0.1884 0.1981 0.2164 0.0468 0.0739 0.1402 0.1245 0.1138 0.1440 0.0994 0.1009 0.1156 0.1219 0.1324 0.7409 1.5517 0.8495 0.1797 0.1696 0.1935 0.1991 0.2144 0.2168 0.2204 0.2572 0.3038 0.3341 0.3220 0.7209 0.3487 0.4422 0.3679 1.7430 0.4718 0.4884 2.7744 4.6635 1.3117 1.6615 1.6813 1.7135 1.7208 1.7290 1.7303 1.7497 1.7588 7.2150 7.3107 7.4683 7.5767 7.5860 7.6272 7.6676 7.7975 7.9911 8.0880 8.5003 8.7031 8.7690 8.7839 8.9694 9.2175 9.2234 0.2657 1.0816 2.8962 1.1665 0.8913 1.3201 6.5241 1.0475 0.4101 7.2787 12.9071 7.2189 7.9081 15.0631 1.0748 63.4555 27.8034 66.0200 23.1491 64.3823 100.7566 4.1298 65.9845 49.0034 168.8512 183.4057 15.1715 43.4720 112.6207 39.5045 107.7548 19.3177 65.6891 43.3798 35.1449 32.6837 5.3031 41.3167 10.6402 27.6869 57.2841 98.7592 72.0454 602.4490 214.5274 347.8654 340.4919 866.3205 92.3541 370.3126 345.6285 110.1876 359.8750 369.5527 16.7750 32.2962 556.5857 953.8058 190.2280 109.1920 132.4370 178.1108 100.1796 155.6613 186.2707 217.6914 139.1091 447.5754 378.5331 1190.0696 918.6929 1839.0822 1586.6294 83.1991 226.0493 1322.4756 306.1418 566.5823 162.6995 279.2826 741.7533 236.2404 118.6555 120.9498 -0.00 0.01 -0.14 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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) 0 1-A -1012.5948058 9.435E-10 2.955E-5 0.2244975 0.2506068 -1012.344199 -1012.3432548 -1012.4262225 -16.239717,9.117064,7.122653,3.5239178,-1.7836934,-0.4516544 C01 [X(B1F3H17O9)] -1.7899117 1.1726815 1.2792548 2.545379 -0.0131058 -0.1038075 -0.0070746 2.3019005 0.0029632 -0.0518025 -0.0024771 2.2252673 -1.0423582 -0.3476701 -0.1315589 -0.3491091 -1.1725297 -0.1200087 -0.1824425 -0.1240374 -0.7153892 -0.7363165 0.0075306 0.1492765 0.0084883 -0.6434569 0.0960021 0.1300082 0.1118973 -1.388744 -0.9642126 0.3578956 -0.0320746 0.3396061 -1.1382966 0.1676814 -0.038588 0.173545 -0.6588981 -1.5426369 0.1063239 0.2323354 0.1198989 -1.0719825 0.0483101 0.2018104 0.0508337 -0.8025228 0.390835 0.0191087 -0.0624764 0.0137949 0.4380244 0.0086002 -0.0220983 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF86 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1074.2713775424 30 30 30 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) -0.0337102981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.447818 0.000000 1.427531 2.323412 0.000000 1.424735 2.299832 2.309003 0.000000 1.426012 2.382792 2.317578 2.386734 0.000000 1.995396 2.619554 3.173142 2.618655 0.964480 0.000000 3.044466 1.944195 3.639437 3.122220 4.222519 4.331448 0.000000 4.383444 3.521979 4.568581 5.676841 4.392894 4.633913 4.591956 0.000000 3.983787 3.692212 3.204396 4.346961 5.256684 5.918673 3.359031 5.309444 0.000000 3.738022 2.814315 3.585590 4.900209 4.314649 4.774473 3.479813 1.849729 3.507937 0.000000 3.659483 3.101835 3.201234 4.916199 4.135010 4.751881 4.064155 2.172120 3.450689 0.982707 0.000000 4.660247 3.788725 4.279142 5.173152 5.851392 6.342734 3.003996 4.648291 1.821512 2.867265 3.258868 0.000000 4.310738 3.339621 4.193918 4.641084 5.565355 5.946100 2.159943 4.777236 2.114931 3.121565 3.649826 0.980149 0.000000 2.886701 1.848337 2.991342 4.002596 3.552753 3.953743 2.701954 2.142203 3.365704 0.972926 1.529343 2.931767 2.897900 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3.059529 1.959685 4.187484 4.518786 2.893607 6.556954 3.448340 5.295278 5.383768 4.446925 3.856088 4.518601 4.704740 7.192039 8.025786 2.977880 2.151260 3.102012 2.902557 6.428094 5.615692 6.617862 5.756387 5.959227 4.898965 0.970437 1.532950 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0888,1.5948,-.1997;.0695,.4664,-1.1067;.1872,1.0845,1.1299;1.2818,2.3193,-.4852;-1.0968,2.3809,-.299;-1.2047,2.754,-1.1819;1.6051,-.4769,-1.8361;-2.7806,-1.6023,-1.0712;1.9611,-1.5775,1.3175;-1.1435,-1.9335,-.2764;-1.4178,-1.6379,.6198;1.5646,-2.8189,.0448;1.9333,-2.2717,-.6801;-.7325,-1.1355,-.6517;.6017,-2.667,-.0198;-3.6029,-1.2061,-1.4293;-4.3069,-1.8157,-1.1757;2.4567,-.9392,-1.8776;3.0171,-.4063,-1.2754;2.1745,-.8232,1.9099;1.4415,-.2029,1.774;-3.4231,.943,.3995;-2.6423,1.4585,.11;-3.5475,.2587,-.2896;-1.925,-.6778,2.1036;-2.542,-.1089,1.5898;-1.1114,-.1535,2.1189;3.6473,.7253,.0663;3.2532,.1769,.7777;2.969,1.3979,-.1046; 0.5962052 0.3746659 0.3161112 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= 388 RedAO= T EigKep= 1.80D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59480577161 -1012.59480577 1 1.009319729234e+03 -4.564192247475e+03 1.468030755492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT126.600S Tue Aug 1 18:59:56 2023 -24.64958 -24.64863 -24.64322 -19.12362 -19.12342 -19.11838 -19.11755 -19.11729 -19.11573 -19.11489 -19.11335 -19.11122 -6.85623 -1.20024 -1.15930 -1.15428 -1.02300 -1.01755 -1.00932 -1.00850 -1.00470 -1.00430 -1.00052 -0.99099 -0.98963 -0.57998 -0.54150 -0.53236 -0.52827 -0.52638 -0.52392 -0.52187 -0.52086 -0.51759 -0.51668 -0.49795 -0.49493 -0.43744 -0.43342 -0.42497 -0.41575 -0.41117 -0.40854 -0.40182 -0.39821 -0.39723 -0.39324 -0.39154 -0.38457 -0.38086 -0.37290 -0.35650 -0.32497 -0.32158 -0.31933 -0.31853 -0.31812 -0.31641 -0.31538 -0.31115 -0.31048 -0.00339 0.02338 0.02551 0.03333 0.06163 0.07751 0.07980 0.08371 0.09111 0.11021 0.11649 0.12583 0.12935 0.13197 0.13562 0.14190 0.14553 0.15349 0.16258 0.16957 0.17263 0.17630 0.17779 0.18007 0.18291 0.19037 0.19596 0.20094 0.21269 0.21578 0.21747 0.22840 0.23465 0.23668 0.23925 0.24492 0.24896 0.25036 0.25829 0.26174 0.26317 0.27076 0.27119 0.27341 0.27570 0.27938 0.28174 0.28604 0.29641 0.30177 0.30581 0.31267 0.31903 0.32928 0.34154 0.34921 0.35894 0.38419 0.39620 0.41118 0.41878 0.43277 0.45684 0.46899 0.47696 0.48453 0.49466 0.49747 0.50649 0.51114 0.51837 0.52936 0.53300 0.54281 0.54500 0.55347 0.55894 0.56585 0.56943 0.57926 0.58855 0.59733 0.61393 0.61652 0.63306 0.63875 0.65579 0.66071 0.67132 0.67302 0.68755 0.69924 0.71730 0.77739 0.94815 0.96216 0.96535 0.97700 0.97985 0.98776 0.99430 0.99915 1.01299 1.02357 1.02966 1.03404 1.04120 1.04922 1.05837 1.06294 1.06567 1.06878 1.07598 1.07970 1.08529 1.09525 1.11023 1.11632 1.12145 1.13921 1.14089 1.17646 1.18401 1.23820 1.24815 1.25000 1.25666 1.27209 1.27511 1.29440 1.32008 1.32352 1.33392 1.34095 1.34660 1.36103 1.36563 1.37212 1.38013 1.39234 1.39985 1.41276 1.41647 1.42061 1.43962 1.44059 1.45391 1.46707 1.47209 1.48000 1.48760 1.49253 1.50370 1.51148 1.52461 1.53452 1.54363 1.55456 1.56040 1.57401 1.58000 1.59610 1.60228 1.63161 1.65015 1.65729 1.69037 1.69398 1.69662 1.73469 1.74115 1.75621 1.76336 1.77520 1.79078 1.80894 1.82030 1.83876 2.00912 2.03298 2.04579 2.07443 2.11157 2.14814 2.17918 2.19257 2.21506 2.24196 2.24421 2.28299 2.29374 2.30074 2.30731 2.35782 2.36884 2.38505 2.39302 2.41400 2.44625 2.45690 2.48368 2.57207 2.64106 2.65601 2.67580 2.69036 2.70003 2.71148 2.72492 2.72634 2.73446 2.74616 2.76354 2.77411 2.78185 2.79342 2.80375 2.82255 3.07672 3.08103 3.09320 3.10446 3.11893 3.12002 3.13194 3.13346 3.13879 3.14587 3.15112 3.15320 3.15737 3.17017 3.17441 3.18069 3.21089 3.21557 3.23938 3.29992 3.32921 3.34548 3.34801 3.35034 3.37458 3.38315 3.39516 3.52924 3.66870 3.68918 3.72495 3.72717 3.74218 3.75852 3.77304 3.79401 3.79800 3.81364 3.82790 3.84049 3.84930 3.85054 3.85893 3.88347 3.91508 3.92325 3.92966 3.93467 3.93810 3.94485 3.94735 3.95414 3.96051 3.98303 4.09695 4.20062 4.22723 4.35413 4.64590 4.67283 5.00982 5.02894 5.03966 5.05083 5.05263 5.06621 5.08038 5.08703 5.20141 5.30706 5.33885 5.35548 5.41050 5.41838 5.42784 5.44265 5.47342 5.49532 5.56428 5.66368 5.68394 5.68997 5.69423 5.71987 5.72805 5.74787 5.76605 6.31686 6.37790 6.40977 6.46189 6.50783 6.53032 6.60428 6.64885 6.66398 14.54978 49.87383 49.90384 49.91397 49.92221 49.92666 49.93246 49.94504 49.96453 49.97075 66.84120 66.84963 66.85791 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 B F F F O 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 1.013890 -0.481824 -0.482281 -0.469688 -0.754332 0.320303 0.319338 0.397889 0.410686 -0.771123 0.398407 -0.801559 0.387259 0.334344 0.401800 -0.731087 0.319034 -0.721761 0.379003 -0.745892 0.312227 -0.805981 0.406719 0.403435 -0.715669 0.382205 0.319380 -0.737678 0.386920 0.326036 -1.00000 -5.5537 0.9701 -2.8931 6.3368 -129.2565 -107.0015 -106.3080 12.9797 6.3377 -3.0310 -15.0679 7.1872 7.8807 12.9797 6.3377 -3.0310 -87.2114 39.8937 -16.3558 -44.1444 -41.3680 -17.0826 -5.5466 33.8188 -18.5820 4.1304 -3014.0118 -1501.9167 -909.5170 224.0473 66.0439 120.0103 -33.9103 22.9847 2.8273 -666.1637 -731.6841 -346.9725 -6.7413 42.2827 8.8213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF86 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5948058 RMSD=7.541e-10 Dipole=-1.7899117,1.1726815,1.2792547 Quadrupole=-16.2397154,9.1170631,7.1226523,3.5239179,-1.7836932,-0.4516531 PG=C01 [X(B1F3H17O9)] 0 -0.7284118124 -1.2450549449 0.5976238874 0 0.0322771188 -0.1496000979 1.1611021404 0 -0.6187138504 -1.1672356971 -0.8235570869 0 -0.0861752626 -2.4424178784 1.0262554684 0 -2.1079100007 -1.1760815379 0.9522202625 0 -2.2341963893 -1.2308275717 1.9068280825 0 1.9375975475 -0.1226294293 1.5470070125 0 -1.1999649012 3.1124158972 0.6659592339 0 2.2393645838 -0.0951519164 -1.7983285166 0 0.1762075392 2.2816212897 -0.2491510602 0 -0.3745079841 2.0186570075 -1.0193950437 0 2.8189258429 1.3798775726 -0.900384552 0 2.960973781 0.8829527128 -0.0675702078 0 0.1531109675 1.4891701442 0.3148283284 0 1.9579783632 1.8201411263 -0.7611575724 0 -2.0227737748 3.3381913423 1.1490703451 0 -2.3193657359 4.1722551183 0.7644911426 0 2.8942701119 -0.2305881658 1.4288413668 0 2.9556178092 -1.0972975649 0.9752603918 0 1.898083449 -0.9387576994 -2.1690411907 0 0.9866287444 -0.9877968579 -1.8414866342 0 -3.3729053065 1.1495612082 -0.026772436 0 -2.9558416 0.3539844099 0.3637072238 0 -2.9783831035 1.9064529578 0.4527045724 0 -1.5838538982 1.2385160029 -2.1637378823 0 -2.3023265551 1.2418437553 -1.4913297893 0 -1.2009949447 0.354875587 -2.0649524251 0 2.614542235 -2.6320805378 -0.027718457 0 2.4547128681 -2.1169373555 -0.8469639269 0 1.7262315066 -2.7466393753 0.345816791 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7284,-1.2451,.5976;.0323,-.1496,1.1611;-.6187,-1.1672,-.8236;-.0862,-2.4424,1.0263;-2.1079,-1.1761,.9522;-2.2342,-1.2308,1.9068;1.9376,-.1226,1.547;-1.2,3.1124,.666;2.2394,-.0952,-1.7983;.1762,2.2816,-.2492;-.3745,2.0187,-1.0194;2.8189,1.3799,-.9004;2.961,.883,-.0676;.1531,1.4892,.3148;1.958,1.8201,-.7612;-2.0228,3.3382,1.1491;-2.3194,4.1723,.7645;2.8943,-.2306,1.4288;2.9556,-1.0973,.9753;1.8981,-.9388,-2.169;.9866,-.9878,-1.8415;-3.3729,1.1496,-.0268;-2.9558,.354,.3637;-2.9784,1.9065,.4527;-1.5839,1.2385,-2.1637;-2.3023,1.2418,-1.4913;-1.201,.3549,-2.065;2.6145,-2.6321,-.0277;2.4547,-2.1169,-.847;1.7262,-2.7466,.3458; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF86 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1074.2713775424 30 30 30 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) -0.0337102981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.447818 0.000000 1.427531 2.323412 0.000000 1.424735 2.299832 2.309003 0.000000 1.426012 2.382792 2.317578 2.386734 0.000000 1.995396 2.619554 3.173142 2.618655 0.964480 0.000000 3.044466 1.944195 3.639437 3.122220 4.222519 4.331448 0.000000 4.383444 3.521979 4.568581 5.676841 4.392894 4.633913 4.591956 0.000000 3.983787 3.692212 3.204396 4.346961 5.256684 5.918673 3.359031 5.309444 0.000000 3.738022 2.814315 3.585590 4.900209 4.314649 4.774473 3.479813 1.849729 3.507937 0.000000 3.659483 3.101835 3.201234 4.916199 4.135010 4.751881 4.064155 2.172120 3.450689 0.982707 0.000000 4.660247 3.788725 4.279142 5.173152 5.851392 6.342734 3.003996 4.648291 1.821512 2.867265 3.258868 0.000000 4.310738 3.339621 4.193918 4.641084 5.565355 5.946100 2.159943 4.777236 2.114931 3.121565 3.649826 0.980149 0.000000 2.886701 1.848337 2.991342 4.002596 3.552753 3.953743 2.701954 2.142203 3.365704 0.972926 1.529343 2.931767 2.897900 0.000000 4.296325 3.359061 3.945587 5.053990 5.333335 5.831028 3.017018 3.698546 2.196190 1.910451 2.355119 0.976958 1.537981 2.127166 0.000000 4.794331 4.048218 5.114833 6.097618 4.519365 4.636252 5.274483 0.980503 6.216175 2.811918 3.026581 5.610465 5.687368 2.974780 4.669029 0.000000 5.648560 4.936189 5.824455 6.986384 5.355806 5.523178 6.097549 1.544677 6.749876 3.290874 3.406275 6.080397 6.276450 3.676178 5.114266 0.965158 0.000000 3.852777 2.875630 4.276875 3.733272 5.113016 5.246915 0.969969 5.340452 3.295735 4.063831 4.662389 2.832767 1.866459 3.422360 3.142965 6.082087 6.856266 0.000000 3.706281 3.078732 4.002060 3.326327 5.064193 5.274450 1.520933 5.923362 3.034816 4.543280 4.977706 3.110165 2.238061 3.870404 3.538627 6.669944 7.459092 0.980145 0.000000 3.827105 3.897930 2.863005 4.050703 5.083953 5.811519 3.804818 5.834993 0.982635 4.125733 3.902904 2.798841 2.977339 3.887077 3.097942 6.683957 7.246719 3.799822 3.321166 0.000000 2.992792 3.260199 1.909320 3.389805 4.173298 4.947994 3.624189 5.280172 1.538839 3.725776 3.401072 3.138291 3.247233 3.388187 3.161510 6.059217 6.659344 3.861024 3.438455 0.969766 0.000000 3.621796 3.833293 3.686188 4.981343 2.822632 3.271348 5.683018 3.009044 6.015421 3.731918 3.275823 6.257397 6.339619 3.558766 5.422852 2.827643 3.297381 6.580358 6.789893 6.060834 5.183341 0.000000 2.751924 3.133415 3.030821 4.061259 1.845654 2.326719 5.056986 3.283809 5.645023 3.728419 3.368589 5.999860 5.956048 3.310079 5.249816 3.223802 3.891648 5.974951 6.117644 5.625530 4.712359 0.979469 0.000000 3.874968 3.713927 4.079760 5.254189 3.241799 3.537063 5.429690 2.159304 6.024821 3.253428 2.993298 5.976364 6.049314 3.162181 5.084149 1.856876 2.380205 6.325175 6.671428 6.224845 5.418608 0.978995 1.555181 0.000000 3.811171 3.948836 2.918085 5.095917 3.976696 4.805217 5.293672 3.415561 4.065611 2.802058 1.838657 4.582632 5.017549 3.036966 3.853582 3.946642 4.209790 5.926085 5.993007 4.106633 3.415801 2.788412 3.008775 3.039181 0.000000 3.609100 3.797616 3.013990 4.982303 3.443123 4.203121 5.391682 3.060741 4.744340 2.960959 2.131348 5.157082 5.464268 3.058194 4.360938 3.382977 3.698152 6.140038 6.261120 4.780979 3.988876 1.816475 2.157901 2.162875 0.984046 0.000000 3.142042 3.490399 2.048643 4.315465 3.502807 4.399659 4.808849 3.880967 3.479898 2.984321 2.131769 4.308899 4.646545 2.963711 3.718332 4.461551 4.881484 5.414846 5.350620 3.359852 2.576510 3.082677 2.996310 3.450376 0.968070 1.526004 0.000000 3.672905 3.774135 3.637729 2.905290 5.038032 5.405205 3.038973 6.930432 3.116380 5.489897 5.616690 4.110855 3.532288 4.812555 4.559746 7.650731 8.442158 2.822584 1.864902 2.822396 2.939987 7.081691 6.332375 7.218719 6.096772 6.428456 5.256477 0.000000 3.602679 3.710922 3.216898 3.173484 4.993976 5.509486 3.158444 6.556809 2.244791 4.989618 5.013718 3.516137 3.140556 4.432961 3.969218 7.334199 8.058694 2.988447 2.147341 1.856295 2.102214 6.730814 6.070031 6.884427 5.413223 5.858843 4.577942 0.980857 0.000000 2.888501 3.206054 3.059529 1.959685 4.187484 4.518786 2.893607 6.556954 3.448340 5.295278 5.383768 4.446925 3.856088 4.518601 4.704740 7.192039 8.025786 2.977880 2.151260 3.102012 2.902557 6.428094 5.615692 6.617862 5.756387 5.959227 4.898965 0.970437 1.532950 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0888,1.5948,-.1997;.0695,.4664,-1.1067;.1872,1.0845,1.1299;1.2818,2.3193,-.4852;-1.0968,2.3809,-.299;-1.2047,2.754,-1.1819;1.6051,-.4769,-1.8361;-2.7806,-1.6023,-1.0712;1.9611,-1.5775,1.3175;-1.1435,-1.9335,-.2764;-1.4178,-1.6379,.6198;1.5646,-2.8189,.0448;1.9333,-2.2717,-.6801;-.7325,-1.1355,-.6517;.6017,-2.667,-.0198;-3.6029,-1.2061,-1.4293;-4.3069,-1.8157,-1.1757;2.4567,-.9392,-1.8776;3.0171,-.4063,-1.2754;2.1745,-.8232,1.9099;1.4415,-.2029,1.774;-3.4231,.943,.3995;-2.6423,1.4585,.11;-3.5475,.2587,-.2896;-1.925,-.6778,2.1036;-2.542,-.1089,1.5898;-1.1114,-.1535,2.1189;3.6473,.7253,.0663;3.2532,.1769,.7777;2.969,1.3979,-.1046; 0.5962052 0.3746659 0.3161112 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= 388 RedAO= T EigKep= 1.80D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59480577161 -1012.59480577 1 1.009319729234e+03 -4.564192247475e+03 1.468030755492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4431.800S Tue Aug 1 19:10:27 2023 -24.64958 -24.64863 -24.64322 -19.12362 -19.12342 -19.11838 -19.11755 -19.11729 -19.11573 -19.11489 -19.11335 -19.11122 -6.85623 -1.20024 -1.15930 -1.15428 -1.02300 -1.01755 -1.00932 -1.00850 -1.00470 -1.00430 -1.00052 -0.99099 -0.98963 -0.57998 -0.54150 -0.53236 -0.52827 -0.52638 -0.52392 -0.52187 -0.52086 -0.51759 -0.51668 -0.49795 -0.49493 -0.43744 -0.43342 -0.42497 -0.41575 -0.41117 -0.40854 -0.40182 -0.39821 -0.39723 -0.39324 -0.39154 -0.38457 -0.38086 -0.37290 -0.35650 -0.32497 -0.32158 -0.31933 -0.31853 -0.31812 -0.31641 -0.31538 -0.31115 -0.31048 -0.00339 0.02338 0.02551 0.03333 0.06163 0.07751 0.07980 0.08371 0.09111 0.11021 0.11649 0.12583 0.12935 0.13197 0.13562 0.14190 0.14553 0.15349 0.16258 0.16957 0.17263 0.17630 0.17779 0.18007 0.18291 0.19037 0.19596 0.20094 0.21269 0.21578 0.21747 0.22840 0.23465 0.23668 0.23925 0.24492 0.24896 0.25036 0.25829 0.26174 0.26317 0.27076 0.27119 0.27341 0.27570 0.27938 0.28174 0.28604 0.29641 0.30177 0.30581 0.31267 0.31903 0.32928 0.34154 0.34921 0.35894 0.38419 0.39620 0.41118 0.41878 0.43277 0.45684 0.46899 0.47696 0.48453 0.49466 0.49747 0.50649 0.51114 0.51837 0.52936 0.53300 0.54281 0.54500 0.55347 0.55894 0.56585 0.56943 0.57926 0.58855 0.59733 0.61393 0.61652 0.63306 0.63875 0.65579 0.66071 0.67132 0.67302 0.68755 0.69924 0.71730 0.77739 0.94815 0.96216 0.96535 0.97700 0.97985 0.98776 0.99430 0.99915 1.01299 1.02357 1.02966 1.03404 1.04120 1.04922 1.05837 1.06294 1.06567 1.06878 1.07598 1.07970 1.08529 1.09525 1.11023 1.11632 1.12145 1.13921 1.14089 1.17646 1.18401 1.23820 1.24815 1.25000 1.25666 1.27209 1.27511 1.29440 1.32008 1.32352 1.33392 1.34095 1.34660 1.36103 1.36563 1.37212 1.38013 1.39234 1.39985 1.41276 1.41647 1.42061 1.43962 1.44059 1.45391 1.46707 1.47209 1.48000 1.48760 1.49253 1.50370 1.51148 1.52461 1.53452 1.54363 1.55456 1.56040 1.57401 1.58000 1.59610 1.60228 1.63161 1.65015 1.65729 1.69037 1.69398 1.69662 1.73469 1.74115 1.75621 1.76336 1.77520 1.79078 1.80894 1.82030 1.83876 2.00912 2.03298 2.04579 2.07443 2.11157 2.14814 2.17918 2.19257 2.21506 2.24196 2.24421 2.28299 2.29374 2.30074 2.30731 2.35782 2.36884 2.38505 2.39302 2.41400 2.44625 2.45690 2.48368 2.57207 2.64106 2.65601 2.67580 2.69036 2.70003 2.71148 2.72492 2.72634 2.73446 2.74616 2.76354 2.77411 2.78185 2.79342 2.80375 2.82255 3.07672 3.08103 3.09320 3.10446 3.11893 3.12002 3.13194 3.13346 3.13879 3.14587 3.15112 3.15320 3.15737 3.17017 3.17441 3.18069 3.21089 3.21557 3.23938 3.29992 3.32921 3.34548 3.34801 3.35034 3.37458 3.38315 3.39516 3.52924 3.66870 3.68918 3.72495 3.72717 3.74218 3.75852 3.77304 3.79401 3.79800 3.81364 3.82790 3.84049 3.84930 3.85054 3.85893 3.88347 3.91508 3.92325 3.92966 3.93467 3.93810 3.94485 3.94735 3.95414 3.96051 3.98303 4.09695 4.20062 4.22723 4.35413 4.64590 4.67283 5.00982 5.02894 5.03966 5.05083 5.05263 5.06621 5.08038 5.08703 5.20141 5.30706 5.33885 5.35548 5.41050 5.41838 5.42784 5.44265 5.47342 5.49532 5.56428 5.66368 5.68394 5.68997 5.69423 5.71987 5.72805 5.74787 5.76605 6.31686 6.37790 6.40977 6.46189 6.50783 6.53032 6.60428 6.64885 6.66398 14.54978 49.87383 49.90384 49.91397 49.92221 49.92666 49.93246 49.94504 49.96453 49.97075 66.84120 66.84963 66.85791 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 B F F F O 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 1.013890 -0.481824 -0.482281 -0.469688 -0.754332 0.320303 0.319338 0.397889 0.410686 -0.771123 0.398407 -0.801559 0.387259 0.334344 0.401800 -0.731087 0.319034 -0.721761 0.379003 -0.745892 0.312227 -0.805981 0.406719 0.403435 -0.715669 0.382205 0.319380 -0.737678 0.386920 0.326036 -1.00000 -5.5537 0.9701 -2.8931 6.3368 -129.2565 -107.0015 -106.3080 12.9797 6.3377 -3.0310 -15.0679 7.1872 7.8807 12.9797 6.3377 -3.0310 -87.2114 39.8937 -16.3558 -44.1444 -41.3680 -17.0826 -5.5466 33.8188 -18.5820 4.1304 -3014.0118 -1501.9167 -909.5170 224.0473 66.0439 120.0103 -33.9103 22.9847 2.8273 -666.1637 -731.6841 -346.9725 -6.7413 42.2827 8.8213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF86 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5948058 RMSD=7.541e-10 Dipole=-1.7899117,1.1726815,1.2792547 Quadrupole=-16.2397154,9.1170631,7.1226523,3.5239179,-1.7836932,-0.4516531 PG=C01 [X(B1F3H17O9)] 0 -0.7284118124 -1.2450549449 0.5976238874 0 0.0322771188 -0.1496000979 1.1611021404 0 -0.6187138504 -1.1672356971 -0.8235570869 0 -0.0861752626 -2.4424178784 1.0262554684 0 -2.1079100007 -1.1760815379 0.9522202625 0 -2.2341963893 -1.2308275717 1.9068280825 0 1.9375975475 -0.1226294293 1.5470070125 0 -1.1999649012 3.1124158972 0.6659592339 0 2.2393645838 -0.0951519164 -1.7983285166 0 0.1762075392 2.2816212897 -0.2491510602 0 -0.3745079841 2.0186570075 -1.0193950437 0 2.8189258429 1.3798775726 -0.900384552 0 2.960973781 0.8829527128 -0.0675702078 0 0.1531109675 1.4891701442 0.3148283284 0 1.9579783632 1.8201411263 -0.7611575724 0 -2.0227737748 3.3381913423 1.1490703451 0 -2.3193657359 4.1722551183 0.7644911426 0 2.8942701119 -0.2305881658 1.4288413668 0 2.9556178092 -1.0972975649 0.9752603918 0 1.898083449 -0.9387576994 -2.1690411907 0 0.9866287444 -0.9877968579 -1.8414866342 0 -3.3729053065 1.1495612082 -0.026772436 0 -2.9558416 0.3539844099 0.3637072238 0 -2.9783831035 1.9064529578 0.4527045724 0 -1.5838538982 1.2385160029 -2.1637378823 0 -2.3023265551 1.2418437553 -1.4913297893 0 -1.2009949447 0.354875587 -2.0649524251 0 2.614542235 -2.6320805378 -0.027718457 0 2.4547128681 -2.1169373555 -0.8469639269 0 1.7262315066 -2.7466393753 0.345816791 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7284,-1.2451,.5976;.0323,-.1496,1.1611;-.6187,-1.1672,-.8236;-.0862,-2.4424,1.0263;-2.1079,-1.1761,.9522;-2.2342,-1.2308,1.9068;1.9376,-.1226,1.547;-1.2,3.1124,.666;2.2394,-.0952,-1.7983;.1762,2.2816,-.2492;-.3745,2.0187,-1.0194;2.8189,1.3799,-.9004;2.961,.883,-.0676;.1531,1.4892,.3148;1.958,1.8201,-.7612;-2.0228,3.3382,1.1491;-2.3194,4.1723,.7645;2.8943,-.2306,1.4288;2.9556,-1.0973,.9753;1.8981,-.9388,-2.169;.9866,-.9878,-1.8415;-3.3729,1.1496,-.0268;-2.9558,.354,.3637;-2.9784,1.9065,.4527;-1.5839,1.2385,-2.1637;-2.3023,1.2418,-1.4913;-1.201,.3549,-2.065;2.6145,-2.6321,-.0277;2.4547,-2.1169,-.847;1.7262,-2.7466,.3458; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF86 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1074.2713775424 30 30 30 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) -0.0337102981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.447818 0.000000 1.427531 2.323412 0.000000 1.424735 2.299832 2.309003 0.000000 1.426012 2.382792 2.317578 2.386734 0.000000 1.995396 2.619554 3.173142 2.618655 0.964480 0.000000 3.044466 1.944195 3.639437 3.122220 4.222519 4.331448 0.000000 4.383444 3.521979 4.568581 5.676841 4.392894 4.633913 4.591956 0.000000 3.983787 3.692212 3.204396 4.346961 5.256684 5.918673 3.359031 5.309444 0.000000 3.738022 2.814315 3.585590 4.900209 4.314649 4.774473 3.479813 1.849729 3.507937 0.000000 3.659483 3.101835 3.201234 4.916199 4.135010 4.751881 4.064155 2.172120 3.450689 0.982707 0.000000 4.660247 3.788725 4.279142 5.173152 5.851392 6.342734 3.003996 4.648291 1.821512 2.867265 3.258868 0.000000 4.310738 3.339621 4.193918 4.641084 5.565355 5.946100 2.159943 4.777236 2.114931 3.121565 3.649826 0.980149 0.000000 2.886701 1.848337 2.991342 4.002596 3.552753 3.953743 2.701954 2.142203 3.365704 0.972926 1.529343 2.931767 2.897900 0.000000 4.296325 3.359061 3.945587 5.053990 5.333335 5.831028 3.017018 3.698546 2.196190 1.910451 2.355119 0.976958 1.537981 2.127166 0.000000 4.794331 4.048218 5.114833 6.097618 4.519365 4.636252 5.274483 0.980503 6.216175 2.811918 3.026581 5.610465 5.687368 2.974780 4.669029 0.000000 5.648560 4.936189 5.824455 6.986384 5.355806 5.523178 6.097549 1.544677 6.749876 3.290874 3.406275 6.080397 6.276450 3.676178 5.114266 0.965158 0.000000 3.852777 2.875630 4.276875 3.733272 5.113016 5.246915 0.969969 5.340452 3.295735 4.063831 4.662389 2.832767 1.866459 3.422360 3.142965 6.082087 6.856266 0.000000 3.706281 3.078732 4.002060 3.326327 5.064193 5.274450 1.520933 5.923362 3.034816 4.543280 4.977706 3.110165 2.238061 3.870404 3.538627 6.669944 7.459092 0.980145 0.000000 3.827105 3.897930 2.863005 4.050703 5.083953 5.811519 3.804818 5.834993 0.982635 4.125733 3.902904 2.798841 2.977339 3.887077 3.097942 6.683957 7.246719 3.799822 3.321166 0.000000 2.992792 3.260199 1.909320 3.389805 4.173298 4.947994 3.624189 5.280172 1.538839 3.725776 3.401072 3.138291 3.247233 3.388187 3.161510 6.059217 6.659344 3.861024 3.438455 0.969766 0.000000 3.621796 3.833293 3.686188 4.981343 2.822632 3.271348 5.683018 3.009044 6.015421 3.731918 3.275823 6.257397 6.339619 3.558766 5.422852 2.827643 3.297381 6.580358 6.789893 6.060834 5.183341 0.000000 2.751924 3.133415 3.030821 4.061259 1.845654 2.326719 5.056986 3.283809 5.645023 3.728419 3.368589 5.999860 5.956048 3.310079 5.249816 3.223802 3.891648 5.974951 6.117644 5.625530 4.712359 0.979469 0.000000 3.874968 3.713927 4.079760 5.254189 3.241799 3.537063 5.429690 2.159304 6.024821 3.253428 2.993298 5.976364 6.049314 3.162181 5.084149 1.856876 2.380205 6.325175 6.671428 6.224845 5.418608 0.978995 1.555181 0.000000 3.811171 3.948836 2.918085 5.095917 3.976696 4.805217 5.293672 3.415561 4.065611 2.802058 1.838657 4.582632 5.017549 3.036966 3.853582 3.946642 4.209790 5.926085 5.993007 4.106633 3.415801 2.788412 3.008775 3.039181 0.000000 3.609100 3.797616 3.013990 4.982303 3.443123 4.203121 5.391682 3.060741 4.744340 2.960959 2.131348 5.157082 5.464268 3.058194 4.360938 3.382977 3.698152 6.140038 6.261120 4.780979 3.988876 1.816475 2.157901 2.162875 0.984046 0.000000 3.142042 3.490399 2.048643 4.315465 3.502807 4.399659 4.808849 3.880967 3.479898 2.984321 2.131769 4.308899 4.646545 2.963711 3.718332 4.461551 4.881484 5.414846 5.350620 3.359852 2.576510 3.082677 2.996310 3.450376 0.968070 1.526004 0.000000 3.672905 3.774135 3.637729 2.905290 5.038032 5.405205 3.038973 6.930432 3.116380 5.489897 5.616690 4.110855 3.532288 4.812555 4.559746 7.650731 8.442158 2.822584 1.864902 2.822396 2.939987 7.081691 6.332375 7.218719 6.096772 6.428456 5.256477 0.000000 3.602679 3.710922 3.216898 3.173484 4.993976 5.509486 3.158444 6.556809 2.244791 4.989618 5.013718 3.516137 3.140556 4.432961 3.969218 7.334199 8.058694 2.988447 2.147341 1.856295 2.102214 6.730814 6.070031 6.884427 5.413223 5.858843 4.577942 0.980857 0.000000 2.888501 3.206054 3.059529 1.959685 4.187484 4.518786 2.893607 6.556954 3.448340 5.295278 5.383768 4.446925 3.856088 4.518601 4.704740 7.192039 8.025786 2.977880 2.151260 3.102012 2.902557 6.428094 5.615692 6.617862 5.756387 5.959227 4.898965 0.970437 1.532950 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0888,1.5948,-.1997;.0695,.4664,-1.1067;.1872,1.0845,1.1299;1.2818,2.3193,-.4852;-1.0968,2.3809,-.299;-1.2047,2.754,-1.1819;1.6051,-.4769,-1.8361;-2.7806,-1.6023,-1.0712;1.9611,-1.5775,1.3175;-1.1435,-1.9335,-.2764;-1.4178,-1.6379,.6198;1.5646,-2.8189,.0448;1.9333,-2.2717,-.6801;-.7325,-1.1355,-.6517;.6017,-2.667,-.0198;-3.6029,-1.2061,-1.4293;-4.3069,-1.8157,-1.1757;2.4567,-.9392,-1.8776;3.0171,-.4063,-1.2754;2.1745,-.8232,1.9099;1.4415,-.2029,1.774;-3.4231,.943,.3995;-2.6423,1.4585,.11;-3.5475,.2587,-.2896;-1.925,-.6778,2.1036;-2.542,-.1089,1.5898;-1.1114,-.1535,2.1189;3.6473,.7253,.0663;3.2532,.1769,.7777;2.969,1.3979,-.1046; 0.5962052 0.3746659 0.3161112 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= 660 RedAO= T EigKep= 5.55D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60128461659 -1012.64059682773 -0.039312211132 -1012.64078870095 -0.000191873222 -1012.64094241311 -0.000153712163 -1012.64095311835 -0.000010705241 -1012.64095408227 -0.000000963920 -1012.64095410189 -0.000000019614 -1012.64095410802 -0.000000006130 -1012.64095410811 -0.000000000097 -1012.64095411 9 1.009183407127e+03 -4.564721620973e+03 1.468650302761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.28689 5.29992 5.31418 5.32462 5.33565 5.34336 5.34739 5.35464 5.35569 5.37093 5.37699 5.38863 5.39500 5.41303 5.42110 5.43604 5.44166 5.44953 5.45833 5.46520 5.46679 5.47281 5.51802 5.57213 5.58850 5.59608 5.60157 5.60621 5.60831 5.61695 5.62308 5.63598 5.63897 5.64449 5.65815 5.66619 5.67941 5.68790 5.70665 5.71107 5.73317 5.75337 5.80214 5.82320 5.83961 5.85034 5.85479 5.86146 5.90607 5.90948 5.91565 5.93036 6.01037 6.17098 6.44366 6.49223 6.54016 6.54773 6.58678 6.61351 6.65145 6.65619 6.65942 6.67519 6.69559 6.71121 6.73383 6.75912 6.81710 6.86480 6.87503 6.93044 6.94138 6.95246 6.97000 6.98718 6.99279 7.00616 7.01499 7.02042 7.03612 7.04600 7.07376 7.08991 7.09471 7.09619 7.10975 7.11472 7.12198 7.13014 7.13686 7.16701 7.23041 7.30466 7.36876 7.39130 7.46222 7.47515 7.66352 8.06472 8.07537 14.35706 14.36660 14.37612 14.37682 14.37899 14.38188 14.38430 14.38478 14.38606 14.38809 14.39102 14.39541 14.40512 14.40615 14.40772 14.43418 14.43658 14.43812 14.45178 14.45701 14.46059 14.46414 14.47183 14.47735 14.49427 14.49496 14.55446 14.67076 14.68071 14.69658 14.70490 14.70876 14.71325 14.71491 14.72081 14.79707 14.98600 15.07022 15.08387 15.08756 15.09364 15.09483 15.09547 15.09995 15.10353 16.02956 19.35008 19.35827 19.37731 19.38955 19.40141 19.42202 19.43490 19.45767 19.51469 19.53742 19.55263 19.59506 19.59910 19.62909 19.65648 50.00930 50.04650 50.05134 50.05647 50.06370 50.06627 50.07589 50.08271 50.19155 66.99081 67.06910 67.07345 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 B F F F O 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 1.254444 -0.441089 -0.532885 -0.469150 -1.004955 0.298026 0.333603 0.451668 0.424926 -0.786624 0.392507 -0.807729 0.395152 0.370000 0.394981 -0.759380 0.291850 -0.743421 0.384373 -0.811681 0.372642 -0.870389 0.483205 0.417221 -0.777613 0.420973 0.342751 -0.758713 0.400824 0.334483 -1.00000 -5.3580 0.7434 -2.7852 6.0843 -126.6791 -105.7983 -104.8098 12.3260 6.1674 -3.0944 -14.2501 6.6308 7.6193 12.3260 6.1674 -3.0944 -82.9727 36.6769 -15.8466 -42.2338 -41.2258 -16.2996 -5.3747 32.1292 -17.4495 4.0795 -2957.0905 -1485.8819 -896.8641 215.7954 63.1622 113.5658 -35.2219 23.5082 1.7231 -660.1744 -717.6190 -344.3887 -6.5968 40.0516 7.2490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF86 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6409541 RMSD=4.630e-09 Dipole=-1.6864349,1.1911999,1.2112058 Quadrupole=-15.4966125,8.5579949,6.9386175,3.2192986,-1.8176518,-0.4291513 PG=C01 [X(B1F3H17O9)] 0 -0.7284118124 -1.2450549449 0.5976238874 0 0.0322771188 -0.1496000979 1.1611021404 0 -0.6187138504 -1.1672356971 -0.8235570869 0 -0.0861752626 -2.4424178784 1.0262554684 0 -2.1079100007 -1.1760815379 0.9522202625 0 -2.2341963893 -1.2308275717 1.9068280825 0 1.9375975475 -0.1226294293 1.5470070125 0 -1.1999649012 3.1124158972 0.6659592339 0 2.2393645838 -0.0951519164 -1.7983285166 0 0.1762075392 2.2816212897 -0.2491510602 0 -0.3745079841 2.0186570075 -1.0193950437 0 2.8189258429 1.3798775726 -0.900384552 0 2.960973781 0.8829527128 -0.0675702078 0 0.1531109675 1.4891701442 0.3148283284 0 1.9579783632 1.8201411263 -0.7611575724 0 -2.0227737748 3.3381913423 1.1490703451 0 -2.3193657359 4.1722551183 0.7644911426 0 2.8942701119 -0.2305881658 1.4288413668 0 2.9556178092 -1.0972975649 0.9752603918 0 1.898083449 -0.9387576994 -2.1690411907 0 0.9866287444 -0.9877968579 -1.8414866342 0 -3.3729053065 1.1495612082 -0.026772436 0 -2.9558416 0.3539844099 0.3637072238 0 -2.9783831035 1.9064529578 0.4527045724 0 -1.5838538982 1.2385160029 -2.1637378823 0 -2.3023265551 1.2418437553 -1.4913297893 0 -1.2009949447 0.354875587 -2.0649524251 0 2.614542235 -2.6320805378 -0.027718457 0 2.4547128681 -2.1169373555 -0.8469639269 0 1.7262315066 -2.7466393753 0.345816791