Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 9Agua-BF3 CONF119 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0714,-1.795,-.8335;.2679,-2.8587,-1.659;-1.201,-2.1002,-.0809;1.0129,-1.5152,.0172;-.3771,-.613,-1.6856;-1.0479,.1588,-1.2975;.4507,-.1627,-2.0788;-1.9164,1.9895,2.2598;2.472,3.1222,-.6883;1.0475,-.545,3.1812;1.7155,.5495,-2.5922;1.8011,1.3094,-1.969;-1.8784,1.1299,-.8917;-1.5024,1.9803,-1.2408;2.4534,-.0322,-2.3776;-1.8066,1.1949,.0916;1.6966,2.5642,-.8059;1.5514,2.1007,.0559;-1.4984,1.2793,1.7621;-1.7254,.4333,2.228;.7415,-1.4052,3.491;1.0129,-2.0092,2.7916;-.7239,3.3663,-1.8049;.1709,3.1925,-1.4461;-.6325,3.2279,-2.7532;-1.9259,-1.0792,2.9179;-.9955,-1.2514,3.1796;-2.0566,-1.6318,2.1404;1.2228,1.145,1.4259;1.2816,.2722,1.0179;.2631,1.2595,1.5946; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212134/Gau-14247.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212134/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF119 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.3885 1.3913 1.4062 1.4889 1.0937 1.0211 1.3407 1.5397 0.9627 0.9626 0.9642 0.9865 0.9637 1.7141 0.9932 0.9881 1.6868 1.7008 0.9893 1.7698 1.7024 0.9921 1.7696 1.6745 0.9631 1.7715 0.9797 0.9628 0.9817 0.9628 0.9653 0.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 110.6072 108.8852 108.5479 110.0229 108.4822 110.2805 118.8839 113.8271 108.8229 102.5273 105.9982 104.9446 106.2198 107.6851 105.4229 117.2654 106.4649 122.1994 104.8998 93.8414 110.7888 117.7614 106.6753 119.3026 112.1735 94.9826 105.2226 103.6944 100.2053 101.7198 98.8176 104.7817 104.392 98.9015 101.6526 104.0773 98.9587 105.1731 103.7573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 19 6 7 12 14 16 18 20 24 27 31 6 7 12 14 16 18 20 24 27 31 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 29 9 4 3 7 1 2 1 1 1 1 9 4 3 7 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9618 171.9596 175.6752 175.8985 173.0587 173.4726 169.4041 175.2183 172.4422 176.7966 182.7215 184.5643 183.0416 175.0257 181.3403 176.0195 180.592 185.7929 180.2668 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 30 18 30 18 30 20 28 20 28 154.261 -75.4653 34.0238 164.2975 -86.5328 43.7409 -99.8703 9.4262 33.8487 143.1452 143.615 30.8518 10.2998 -102.4634 165.8355 47.345 -64.5061 56.5128 -61.9776 -173.8287 172.5815 -61.1861 46.5226 61.245 -172.5226 -64.8139 -50.6494 56.2928 62.0702 169.0124 -164.8347 89.2919 69.6489 -36.2245 -36.5588 -142.4323 -121.484 132.3691 3.1222 -103.0247 101.2046 -4.9423 -112.8807 141.4001 114.3393 8.6201 14.6597 -91.0595 -86.2685 171.8161 39.5831 -62.3324 153.4054 51.49 2.8171 105.9171 -102.9082 0.1919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1084.6605217582 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.25D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 36 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00178 0.00256 0.00308 0.00367 0.00395 0.00468 0.00561 0.00702 0.00918 0.00939 0.01008 0.01145 0.01394 0.01564 0.01780 0.02099 0.02339 0.02682 0.03064 0.03186 0.03433 0.03970 0.04085 0.04256 0.04338 0.04555 0.04747 0.04950 0.05112 0.05213 0.05505 0.05780 0.05900 0.06043 0.06165 0.06374 0.06553 0.06962 0.07194 0.07347 0.07623 0.07669 0.07810 0.08063 0.08358 0.08420 0.08644 0.09029 0.09689 0.09958 0.11065 0.11191 0.11472 0.12396 0.12504 0.14359 0.14716 0.16162 0.18232 0.23520 0.25558 0.26722 0.32098 0.35197 0.41590 0.42689 0.44637 0.46598 0.46854 0.47316 0.48596 0.49349 0.49578 0.50973 0.51677 0.53575 0.54376 0.54764 0.54787 0.54916 0.54943 0.55105 0.55397 0.61773 0.77943 1.02471 -2.20969606e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63606 2.66022 2.68147 2.81051 1.99406 1.92841 2.72497 2.93577 1.82341 1.82377 1.84689 1.86325 1.82556 3.31402 1.86644 1.86057 3.31455 3.30799 1.86471 3.37762 3.32515 1.86669 3.45488 3.32258 1.82424 3.45075 1.85532 1.82411 1.85486 1.83281 1.83889 1.85350 1.93822 1.90718 1.90590 1.90928 1.88113 1.92206 2.03361 1.99611 1.88965 1.83315 1.91425 1.84348 1.85494 1.89881 1.84112 2.11984 1.86434 2.13207 1.83062 1.58988 1.89602 2.14619 1.86728 2.20989 1.95468 1.53514 1.69575 1.83167 1.67357 1.94055 1.74699 1.91493 1.83666 1.69451 1.71364 1.83523 1.71224 1.86002 1.81556 3.13179 3.15590 2.99635 3.07728 3.06310 2.95702 2.93658 2.98391 3.14941 2.93358 3.07469 3.20314 3.25486 3.19112 3.07571 3.21643 3.00827 3.06978 3.35325 3.26476 2.74326 -1.31230 0.63596 2.86358 -1.44568 0.78194 -1.61693 0.35573 0.66852 2.64118 2.43591 0.45839 0.14446 -1.83307 2.82814 0.69953 -1.19921 0.82013 -1.30848 3.07596 -3.09232 -0.80498 0.87271 1.23447 -2.76137 -1.08368 -0.79290 1.12177 1.19932 3.11400 -2.82786 1.49734 1.18854 -0.76945 -0.65281 -2.61080 -2.27026 2.16366 -0.00220 -1.85146 1.63076 -0.21850 -1.74159 2.69773 2.06882 0.22496 0.54013 -1.30374 -1.55470 2.96273 0.75943 -1.00632 2.71242 0.94666 -0.64781 1.07041 -2.53288 -0.81466 -0.00000 0.00001 -0.00002 0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00012 0.00016 0.00007 -0.00000 0.00005 -0.00006 -0.00010 0.00009 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00003 0.00004 -0.00024 0.00008 -0.00002 -0.00005 0.00060 0.00002 0.00001 0.00005 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00003 0.00004 0.00012 0.00002 -0.00008 -0.00009 0.00020 0.00007 0.00007 0.00013 -0.00008 0.00000 0.00022 -0.00000 -0.00010 -0.00005 -0.00002 -0.00022 -0.00003 0.00024 0.00012 -0.00013 0.00005 -0.00016 0.00030 -0.00012 0.00012 -0.00003 -0.00024 0.00004 -0.00003 -0.00005 -0.00006 -0.00014 -0.00025 0.00001 0.00004 -0.00031 0.00006 -0.00006 0.00007 -0.00008 -0.00019 -0.00019 -0.00019 -0.00050 -0.00006 -0.00003 0.00047 -0.00005 0.00024 0.00050 0.00009 0.00002 0.00002 -0.00012 0.00033 -0.00012 0.00016 -0.00010 0.00026 -0.00010 0.00027 -0.00003 0.00034 0.00014 0.00018 0.00049 0.00053 0.00023 0.00023 -0.00011 -0.00010 -0.00000 -0.00006 -0.00020 -0.00004 -0.00009 -0.00024 -0.00059 -0.00027 -0.00021 -0.00078 -0.00047 -0.00040 -0.00017 -0.00030 -0.00016 -0.00030 0.00001 0.00013 0.00007 0.00019 0.00004 0.00016 0.00009 0.00008 -0.00002 -0.00002 0.00021 0.00021 0.00048 0.00053 0.00018 0.00024 0.00035 0.00041 0.00059 0.00042 0.00021 0.00005 0.00051 0.00035 -0.00065 -0.00094 -0.00052 -0.00081 0.00002 0.00001 -0.00002 0.00010 0.00008 0.00006 -0.00008 -0.00014 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00010 -0.00001 -0.00001 0.00013 0.00017 0.00002 -0.00011 -0.00008 -0.00002 0.00002 0.00041 0.00000 0.00021 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00003 -0.00006 -0.00012 -0.00011 -0.00006 -0.00008 0.00002 0.00016 -0.00015 0.00003 0.00002 -0.00005 -0.00022 0.00013 0.00011 0.00006 0.00004 -0.00006 -0.00016 0.00032 -0.00017 0.00006 0.00003 -0.00018 0.00038 0.00003 -0.00001 -0.00002 -0.00007 -0.00026 0.00000 -0.00005 -0.00024 -0.00003 -0.00006 -0.00004 0.00029 -0.00003 0.00015 -0.00038 -0.00004 -0.00014 0.00023 -0.00011 0.00016 0.00002 -0.00008 0.00015 0.00035 -0.00021 -0.00009 -0.00005 -0.00016 0.00027 0.00003 -0.00030 0.00006 -0.00028 0.00004 -0.00030 0.00016 0.00011 -0.00013 -0.00018 -0.00015 -0.00017 0.00024 0.00022 0.00022 0.00014 0.00003 0.00027 0.00020 0.00008 0.00014 0.00035 0.00040 -0.00010 0.00011 0.00016 -0.00010 -0.00012 -0.00023 -0.00025 -0.00024 -0.00020 -0.00026 -0.00022 -0.00042 -0.00039 0.00001 0.00012 -0.00003 0.00009 0.00009 0.00020 -0.00009 -0.00006 -0.00046 -0.00043 -0.00028 -0.00025 0.00000 0.00011 -0.00014 -0.00004 0.00018 0.00028 0.00027 0.00002 0.00021 -0.00005 -0.00010 0.00017 0.00004 0.00010 0.00013 -0.00000 -0.00018 -0.00005 0.00002 0.00002 0.00004 0.00003 0.00002 -0.00012 0.00003 0.00002 0.00015 0.00020 0.00005 -0.00034 0.00001 -0.00003 -0.00003 0.00101 0.00002 0.00022 0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00010 0.00005 -0.00012 -0.00006 0.00015 -0.00005 -0.00004 0.00008 -0.00016 0.00002 0.00038 -0.00015 -0.00007 -0.00003 -0.00007 -0.00043 0.00010 0.00035 0.00018 -0.00009 -0.00002 -0.00032 0.00062 -0.00028 0.00019 0.00000 -0.00042 0.00041 -0.00000 -0.00006 -0.00009 -0.00021 -0.00051 0.00001 -0.00001 -0.00054 0.00004 -0.00012 0.00003 0.00020 -0.00022 -0.00004 -0.00057 -0.00054 -0.00020 0.00020 0.00036 0.00011 0.00026 0.00042 0.00023 0.00037 -0.00019 -0.00021 0.00028 -0.00028 0.00043 -0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00004 0.00030 0.00029 0.00036 0.00034 0.00008 0.00006 0.00014 0.00012 0.00022 0.00008 -0.00017 0.00024 0.00010 -0.00015 -0.00045 0.00008 0.00020 -0.00088 -0.00035 -0.00024 -0.00027 -0.00042 -0.00039 -0.00055 -0.00023 -0.00008 -0.00018 -0.00004 -0.00038 -0.00023 0.00009 0.00020 -0.00005 0.00006 0.00030 0.00041 0.00038 0.00047 -0.00028 -0.00019 0.00007 0.00016 0.00059 0.00053 0.00007 0.00001 0.00069 0.00063 -0.00038 -0.00092 -0.00031 -0.00086 2.63596 2.66038 2.68152 2.81061 1.99419 1.92841 2.72479 2.93572 1.82343 1.82379 1.84693 1.86327 1.82558 3.31390 1.86647 1.86059 3.31470 3.30819 1.86476 3.37728 3.32516 1.86666 3.45485 3.32360 1.82426 3.45097 1.85539 1.82413 1.85485 1.83282 1.83890 1.85349 1.93821 1.90722 1.90600 1.90933 1.88101 1.92200 2.03376 1.99607 1.88960 1.83323 1.91409 1.84350 1.85532 1.89866 1.84106 2.11981 1.86427 2.13164 1.83072 1.59024 1.89620 2.14611 1.86726 2.20957 1.95531 1.53486 1.69594 1.83167 1.67315 1.94096 1.74699 1.91487 1.83658 1.69431 1.71313 1.83524 1.71223 1.85948 1.81560 3.13167 3.15593 2.99656 3.07706 3.06306 2.95645 2.93604 2.98370 3.14961 2.93394 3.07480 3.20340 3.25528 3.19135 3.07607 3.21625 3.00807 3.07006 3.35296 3.26519 2.74319 -1.31234 0.63592 2.86357 -1.44567 0.78198 -1.61663 0.35602 0.66888 2.64153 2.43599 0.45845 0.14459 -1.83295 2.82836 0.69961 -1.19939 0.82037 -1.30838 3.07581 -3.09277 -0.80490 0.87291 1.23359 -2.76173 -1.08391 -0.79317 1.12135 1.19893 3.11345 -2.82808 1.49726 1.18836 -0.76949 -0.65318 -2.61103 -2.27017 2.16386 -0.00224 -1.85139 1.63106 -0.21810 -1.74121 2.69820 2.06854 0.22476 0.54020 -1.30358 -1.55411 2.96326 0.75950 -1.00631 2.71310 0.94729 -0.64819 1.06949 -2.53320 -0.81552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.001338 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.054374e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.3949 1.4077 1.419 1.4873 1.0552 1.0205 1.442 1.5535 0.9649 0.9651 0.9773 0.986 0.966 1.7537 0.9877 0.9846 1.754 1.7505 0.9868 1.7874 1.7596 0.9878 1.8282 1.7582 0.9653 1.8261 0.9818 0.9653 0.9816 0.9699 0.9731 0.9808 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 111.0521 109.2733 109.2002 109.3938 107.7808 110.1261 116.5173 114.369 108.2688 105.0317 109.6787 105.6235 106.2802 108.7936 105.4886 121.4579 106.8186 122.1588 104.8867 91.0937 108.6339 122.9677 106.9871 126.6173 111.9952 87.9572 97.1595 104.9467 95.8883 111.1851 100.0952 109.7176 105.233 97.0885 98.1845 105.1506 98.1042 106.5716 104.0241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 6 7 12 14 16 18 20 24 27 31 6 7 12 14 16 18 20 24 27 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 9 4 3 7 1 2 1 1 1 1 9 4 3 7 1 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8197 171.6784 176.3152 175.5029 169.425 168.2534 170.9652 180.4479 168.0818 176.1666 183.5265 186.4897 182.8375 176.2251 184.288 172.3614 175.8854 192.1268 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 30 18 30 18 30 20 28 20 157.1773 -75.1894 36.4379 164.0712 -82.8316 44.8017 -92.6433 20.382 38.3033 151.3286 139.5672 26.2635 8.2767 -105.027 162.0406 40.08 -68.7098 46.9901 -74.9704 176.2397 -177.177 -46.1221 50.0027 70.7302 -158.2149 -62.0901 -45.4299 64.2728 68.7162 178.419 -162.0242 85.791 68.0985 -44.0863 -37.403 -149.5879 -130.0765 123.9688 -0.1259 -106.0806 93.4355 -12.5192 -99.7857 154.5685 118.5349 12.8891 30.9472 -74.6986 -89.0775 169.752 43.5124 -57.6581 155.4101 54.2396 -37.1168 61.3302 -145.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0337508528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0714,-1.795,-.8335;.2679,-2.8587,-1.659;-1.201,-2.1002,-.0809;1.0128,-1.5152,.0172;-.3771,-.613,-1.6856;-1.0479,.1587,-1.2975;.4507,-.1627,-2.0788;-1.9164,1.9895,2.2598;2.472,3.1222,-.6883;1.0475,-.545,3.1812;1.7156,.5495,-2.5922;1.8011,1.3094,-1.969;-1.8784,1.1299,-.8917;-1.5024,1.9803,-1.2408;2.4534,-.0322,-2.3776;-1.8066,1.1949,.0916;1.6966,2.5642,-.8059;1.5514,2.1007,.0559;-1.4984,1.2793,1.7621;-1.7254,.4333,2.228;.7415,-1.4052,3.491;1.0129,-2.0092,2.7916;-.7239,3.3663,-1.8049;.1709,3.1925,-1.4461;-.6325,3.2279,-2.7533;-1.9259,-1.0792,2.9179;-.9955,-1.2514,3.1796;-2.0566,-1.6318,2.1404;1.2228,1.145,1.4259;1.2816,.2722,1.0179;.2631,1.2595,1.5946; 0.000000 1.388474 0.000000 1.391343 2.285511 0.000000 1.406217 2.273598 2.291964 0.000000 1.488871 2.336616 2.337940 2.376044 0.000000 2.232956 3.311628 2.570336 2.962627 1.093713 0.000000 2.118450 2.734607 3.236388 2.557041 1.021139 1.720352 0.000000 5.224503 6.605524 4.766164 5.088525 4.970808 4.093922 5.390597 0.000000 5.537929 6.447544 6.413571 4.912478 4.802498 4.641421 4.099915 5.406722 0.000000 4.351167 5.421139 4.256271 3.309674 5.071535 4.994445 5.307544 4.007107 5.518186 0.000000 3.432573 3.818620 4.672709 3.400808 2.559796 3.076629 1.539652 6.229513 3.288756 5.914087 0.000000 3.799073 4.451925 4.919728 3.541888 2.919027 3.145121 2.000642 5.671472 2.318744 5.525566 0.986485 0.000000 3.438603 4.593918 3.398552 4.022716 2.433483 1.340711 2.916275 3.266904 4.789241 5.287247 4.018096 3.838178 0.000000 4.057935 5.169578 4.252902 4.486397 2.861705 1.878255 3.018136 3.525049 4.171937 5.695016 3.772097 3.448685 0.993200 0.000000 3.444776 3.644456 4.786149 3.163821 2.971263 3.669135 2.029100 6.684941 3.578270 5.756770 0.963747 1.546711 4.724746 4.581591 0.000000 3.578617 4.878482 3.354746 3.911470 2.910410 1.891764 3.413075 2.311827 4.757021 4.551752 4.474929 4.156306 0.988115 1.576327 5.074517 0.000000 4.704128 5.672388 5.538808 4.217398 3.894692 3.682351 3.256994 4.773085 0.962571 5.097557 2.692635 1.714139 3.852910 3.280746 3.127964 3.866850 0.000000 4.312858 5.402153 5.024142 3.656000 3.757148 3.515509 3.300162 4.110337 1.563629 4.125634 3.073386 2.188363 3.688323 3.319835 3.359295 3.478149 0.989252 0.000000 4.269139 5.652174 3.860898 4.142590 4.089644 3.289326 4.542135 0.962660 5.016466 3.438556 5.460980 4.980883 2.685061 3.083641 5.871509 1.700762 4.295729 3.589821 0.000000 4.132074 5.469819 3.467636 4.022741 4.269529 3.600431 4.861974 1.568171 5.775189 3.091027 5.923474 5.551445 3.200192 3.804656 6.236241 2.269493 5.045251 4.270237 0.992132 0.000000 4.417522 5.372117 4.124918 3.486184 5.355076 5.345813 5.714138 4.483789 6.399891 0.964168 6.463362 6.189042 5.700834 6.235964 6.265533 4.980907 5.927193 4.974646 3.900448 3.325827 0.000000 3.789899 4.591826 3.627830 2.818096 4.891573 5.066326 5.238959 4.985278 6.369417 1.515544 6.002151 5.856464 5.637451 6.205111 5.718803 5.050328 5.858748 4.966374 4.263948 3.712386 0.963107 0.000000 5.292296 6.305153 5.751764 5.492308 3.996150 3.263539 3.729368 4.454170 3.394168 6.580050 3.808581 3.260875 2.677339 1.686753 4.687537 3.079601 2.738623 3.200186 4.204599 5.086190 7.277468 7.282870 0.000000 5.030797 6.055655 5.635495 5.001230 3.852198 3.272776 3.425713 4.420153 2.423659 6.012356 3.268782 2.544960 2.959951 2.076410 4.059048 3.203969 1.769767 2.313754 4.091344 4.970663 6.770456 6.761951 0.979661 0.000000 5.406454 6.249332 5.987808 5.734062 3.994678 3.422201 3.622704 5.321010 3.730030 7.230120 3.565544 3.196524 3.069067 2.144921 4.504650 3.688491 3.107590 3.732441 4.993508 5.815218 7.895858 7.802555 0.962755 1.534762 0.000000 4.245562 5.378399 3.249669 4.152184 4.879382 4.480243 5.608485 3.138463 7.070923 3.032467 6.802481 6.593793 4.404036 5.180222 6.951067 3.629527 6.345311 5.513066 2.661081 1.674482 2.747738 3.085070 6.596347 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6.395719 7.271871 0.000000 3.930840 4.994056 3.325031 3.330424 4.799305 4.599867 5.342126 3.512407 6.496054 2.157739 6.380567 6.136945 4.804017 5.428036 6.525681 4.056954 5.887106 4.965460 2.968694 2.116783 1.826059 2.353817 6.688931 6.377541 7.421152 0.981551 0.000000 2.896507 3.937292 1.924063 2.869333 3.794364 3.633743 4.547976 3.687392 6.676961 3.283981 5.843563 5.801903 3.984683 4.789299 6.067397 3.434078 5.906283 5.120752 2.972054 2.125463 3.221299 3.563599 6.295740 6.124089 6.902747 0.969882 1.549753 0.000000 3.761018 4.973677 4.161237 2.807921 3.799967 3.543916 3.725691 3.496619 3.243750 1.912514 4.082968 3.461336 3.739312 3.761811 4.322127 3.222092 2.734012 1.759593 2.790547 3.008674 2.863868 3.300470 4.282696 3.646237 5.020008 3.724040 3.263067 3.688982 0.000000 2.842128 4.013335 3.377805 1.839171 3.056032 3.004517 3.036549 3.904155 3.613327 2.117723 3.583213 3.166576 3.545800 3.722183 3.746511 3.170409 2.974030 2.127405 3.047038 3.073022 2.946403 3.192940 4.469220 3.865170 5.088193 3.461588 3.065558 3.196005 0.973098 0.000000 3.864639 5.198069 3.971434 3.188151 3.807602 3.308945 3.928314 2.525462 3.751153 2.189486 4.515110 3.929100 3.179281 3.284279 4.909302 2.485680 3.144193 2.245589 1.828242 2.183667 3.009379 3.655036 4.016306 3.575794 4.837868 3.261910 2.990132 3.331193 0.980830 1.539977 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6006,1.9376,-.141;.6677,3.2988,.1563;1.5188,1.5948,-1.1515;.8863,1.1879,1.0294;-.7632,1.612,-.6371;-.8535,.7455,-1.2324;-1.4784,1.5765,.09;1.0138,-3.0557,-1.7714;-2.8595,-1.7338,2.2924;2.0539,-1.7288,1.7426;-2.5907,1.4403,1.1659;-2.603,.4828,1.4012;-1.0697,-.4138,-2.0623;-1.914,-.8222,-1.753;-2.3231,1.9025,1.9709;-.3695,-1.0781,-1.8678;-2.4967,-1.2627,1.5322;-1.5302,-1.4603,1.5086;.8778,-2.1951,-1.3569;1.7626,-1.76,-1.2982;3.0311,-1.7131,1.7374;3.2733,-1.0686,2.4141;-3.3741,-1.5158,-1.0721;-3.1606,-1.4612,-.1153;-4.1139,-.9095,-1.2019;3.1496,-.7607,-.887;3.1982,-1.0057,.0623;2.7078,.1025,-.9038;.2118,-1.5272,1.2694;.3737,-.5726,1.1725;.3569,-1.8856,.368; 0.4941501 0.4028672 0.3218524 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.27D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -2.36216160e+00 -2.40502566e+00 2.16574695e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001577836 0.007259818 -0.003665590 0.002947318 -0.008816094 -0.006448189 -0.007986746 -0.000385929 0.005673515 0.006459836 0.003834729 0.006779044 0.000559067 0.000835135 -0.001355851 0.002112148 -0.003427580 -0.000562258 -0.002848967 -0.002292040 0.001959035 -0.001204469 0.002019571 0.001136478 0.001976658 0.001887386 0.000043865 0.001557780 0.004370466 -0.001180280 0.000262723 0.000977067 -0.002297174 0.000066465 0.001496257 0.000778988 -0.002842739 0.001796934 0.000339756 -0.000602591 -0.000333646 0.000406038 0.002253891 -0.001704402 -0.000312241 0.000103024 0.000268909 0.000697137 -0.001105742 0.000651305 -0.001217863 0.000029471 -0.000318180 0.001490584 0.000885132 0.000171851 -0.000667574 -0.000339063 0.000246529 0.000364601 -0.001278674 -0.000925412 0.002807018 0.001343963 -0.002929748 -0.002382103 -0.001899752 0.001700613 0.000817951 0.002883803 -0.000723940 0.000941897 -0.000343210 0.000480367 -0.003337008 -0.001762505 0.000409980 0.002027432 0.001748892 -0.000483024 0.000856505 -0.000906441 -0.002600262 -0.003699333 0.001421639 0.000960753 0.001661257 0.000134342 -0.004905320 -0.002202494 -0.002047416 0.000477909 0.000546857 0.008816094 0.002608236 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04313633799 -1013.04313757730 -0.000001239301 -1013.04313756721 0.000000010086 -1013.04313759910 -0.000000031895 -1013.04313759931 -0.000000000205 -1013.04313759938 -0.000000000066 -1013.04313760 6 1.009742962562e+03 -4.575996689689e+03 1.465328793767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33798.800S Fri Sep 30 00:20:51 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.019566 -0.428099 -0.468950 -0.435325 -0.961238 0.585052 0.551515 0.342675 0.352362 0.325078 -0.751101 0.448540 -0.807644 0.447822 0.322426 0.440028 -0.761745 0.402398 -0.817736 0.452801 -0.624957 0.311629 -0.693577 0.395141 0.303390 -0.713958 0.414285 0.316924 -0.637871 0.282792 0.387779 -0.00000 -24.65618 -24.65510 -24.64828 -19.16093 -19.13659 -19.13475 -19.13221 -19.12960 -19.12809 -19.12695 -19.12645 -19.12119 -6.87187 -1.21083 -1.16837 -1.16412 -1.06222 -1.03316 -1.02863 -1.02215 -1.01837 -1.01479 -1.00950 -1.00437 -1.00035 -0.59634 -0.58003 -0.55140 -0.54991 -0.54484 -0.54044 -0.53747 -0.53438 -0.53348 -0.52918 -0.52562 -0.51088 -0.50144 -0.44530 -0.44062 -0.43526 -0.43115 -0.42347 -0.40990 -0.40900 -0.40092 -0.40044 -0.39792 -0.39399 -0.38830 -0.37857 -0.37624 -0.37030 -0.33734 -0.33479 -0.33354 -0.33145 -0.32916 -0.32477 -0.32369 -0.32128 -0.00517 0.02023 0.02394 0.03010 0.05578 0.06279 0.06660 0.07152 0.08809 0.10763 0.11297 0.11706 0.12273 0.12693 0.12980 0.13616 0.14421 0.15262 0.15553 0.16278 0.16546 0.17070 0.17382 0.18105 0.18798 0.19297 0.19884 0.20011 0.20424 0.20707 0.21574 0.22016 0.22837 0.23147 0.23842 0.24427 0.24935 0.25272 0.25773 0.26180 0.26373 0.26736 0.27312 0.27566 0.28184 0.28464 0.28687 0.29038 0.29520 0.29825 0.30278 0.30336 0.30408 0.32358 0.33177 0.33951 0.34437 0.34983 0.35889 0.37666 0.37909 0.38749 0.39693 0.42229 0.42674 0.43488 0.44978 0.46092 0.48211 0.48887 0.49777 0.50318 0.50503 0.52107 0.53024 0.53955 0.54889 0.55922 0.56250 0.56704 0.57383 0.58510 0.59010 0.59583 0.60594 0.60683 0.62281 0.63014 0.63407 0.65927 0.66320 0.67902 0.69764 0.70744 0.71836 0.78513 0.92599 0.93635 0.95054 0.95823 0.97775 0.98239 0.98700 0.99588 1.00956 1.01308 1.03022 1.03463 1.04869 1.05552 1.05978 1.07321 1.07654 1.08906 1.09128 1.09276 1.09850 1.11085 1.11154 1.11803 1.12834 1.14044 1.15441 1.18504 1.20468 1.22838 1.25873 1.26498 1.27877 1.28024 1.28988 1.30253 1.30325 1.31091 1.31753 1.32467 1.33407 1.35009 1.35183 1.36121 1.37821 1.37999 1.38454 1.39646 1.40410 1.40867 1.42337 1.43227 1.43330 1.45101 1.46254 1.46814 1.47482 1.48623 1.49651 1.50346 1.50750 1.52711 1.54423 1.56352 1.58550 1.59942 1.61122 1.62490 1.63208 1.64584 1.65491 1.66101 1.67231 1.67716 1.68778 1.72103 1.72532 1.73446 1.75810 1.78201 1.79306 1.82010 1.83427 1.85998 1.89979 1.97194 2.00757 2.01995 2.02993 2.03787 2.04638 2.05573 2.06996 2.11963 2.18167 2.19235 2.22446 2.23786 2.28062 2.29214 2.31533 2.32878 2.36101 2.36313 2.39798 2.42198 2.42900 2.43938 2.46514 2.51552 2.55770 2.57788 2.60697 2.60979 2.63888 2.69366 2.70764 2.71529 2.72352 2.73463 2.77070 2.77414 2.77993 2.82757 2.83925 2.85449 2.89127 2.92560 3.07689 3.08529 3.08858 3.09036 3.11268 3.11880 3.12299 3.13014 3.14253 3.15133 3.15589 3.15895 3.17786 3.18592 3.21032 3.22171 3.24022 3.28049 3.29039 3.29793 3.30216 3.31284 3.32736 3.33353 3.35072 3.38939 3.47469 3.63139 3.67473 3.69550 3.70563 3.71369 3.73786 3.75137 3.77585 3.78050 3.79618 3.80602 3.80970 3.82158 3.83087 3.84756 3.88173 3.89205 3.89867 3.91990 3.92753 3.93403 3.93800 3.94916 3.95120 3.95593 3.97003 3.97067 4.08497 4.23454 4.25001 4.38401 4.64396 4.64857 4.99680 5.00519 5.01196 5.02198 5.03021 5.03472 5.04529 5.10653 5.21204 5.36259 5.37293 5.39591 5.40102 5.43425 5.44715 5.47371 5.48978 5.57569 5.63875 5.65457 5.66866 5.68457 5.68942 5.69686 5.69866 5.74588 5.80349 6.30903 6.32570 6.35591 6.40418 6.44611 6.45305 6.48948 6.61131 6.65140 14.55428 49.87816 49.88248 49.88939 49.91196 49.92203 49.93477 49.95079 49.96567 49.98238 66.82617 66.83804 66.85252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.959396 -0.397802 -0.441833 -0.407868 -0.904110 0.578700 0.565824 0.357591 0.354736 0.365911 -0.741780 0.430365 -0.814994 0.435242 0.326815 0.431787 -0.745836 0.395621 -0.797073 0.412278 -0.690256 0.310549 -0.708649 0.398236 0.306886 -0.717348 0.396492 0.322344 -0.649509 0.290020 0.378266 -0.00000 -2.83042059e+00 -2.25977291e+00 2.47728322e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1942 -5.7438 6.2966 11.1533 -84.6250 -96.3239 -76.3156 -0.5163 -5.8642 5.0874 1.1298 -10.5690 9.4392 -0.5163 -5.8642 5.0874 -99.6573 -65.6990 61.2098 -16.3203 19.7908 47.4521 -16.4522 -5.7124 -6.6519 26.8525 -2094.4131 -1560.8044 -794.9836 147.9704 76.8282 -52.0643 89.2774 -58.3399 14.3727 -701.6565 -396.1448 -340.2142 -32.0986 -122.8879 5.3518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0431376 6.416E-9 2.022E-5 8.8381903,-4.428017,-4.4101732,-0.447842,-4.0034694,-3.8077244 C01 [X(B1F3H18O9)] 2.8899007 3.299209 -0.1359408 0.000034155 -0.000037972 0.000047038 -0.000011350 0.000009552 -0.000010227 -0.000018348 0.000013760 0.000005318 -0.000022954 -0.000010623 -0.000021760 -0.000053171 -0.000005119 -0.000047948 -0.000029354 0.000040083 0.000031969 0.000043150 0.000022138 -0.000002967 0.000016002 -0.000000531 0.000022235 0.000005011 0.000005769 0.000001643 -0.000011553 -0.000011109 -0.000005480 -0.000021426 -0.000004115 -0.000018843 -0.000000011 0.000018892 0.000017635 0.000019348 0.000018855 -0.000014669 -0.000025750 -0.000002696 0.000015851 -0.000010562 -0.000010617 -0.000003904 0.000026946 -0.000000233 -0.000013565 -0.000014196 -0.000035632 -0.000024464 -0.000001067 -0.000002986 0.000024632 -0.000015514 -0.000029308 -0.000006745 0.000001833 0.000039048 0.000004130 0.000033460 -0.000015372 0.000004576 0.000010199 -0.000014254 -0.000001299 -0.000001001 0.000008626 0.000017510 0.000027685 0.000017906 -0.000000732 0.000009480 0.000008353 0.000000988 0.000002191 -0.000042622 0.000029333 -0.000020027 0.000003870 -0.000024587 -0.000002503 0.000017466 -0.000011908 0.000020490 -0.000015589 0.000017784 0.000001898 0.000000415 -0.000014080 0.000006937 0.000014045 -0.000017461 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2688,-1.8175,-.8571;.0749,-2.9177,-1.6427;-1.4614,-2.0553,-.1479;.7801,-1.5513,.0607;-.4908,-.6387,-1.7365;-1.097,.1322,-1.3469;.3645,-.2193,-2.1022;-2.1925,1.8435,2.4077;2.6377,2.96,-.5397;1.0952,-.1763,2.9571;1.6372,.4998,-2.6283;1.8227,1.2075,-1.9673;-1.921,1.2286,-.9018;-1.4659,2.0543,-1.1962;2.3921,-.1015,-2.5844;-1.9067,1.2571,.0822;1.8434,2.4434,-.7233;1.6129,1.9681,.1101;-1.7172,1.2415,1.8224;-1.8195,.3334,2.1975;.891,-.8214,3.6624;1.5346,-1.5312,3.5445;-.5356,3.4582,-1.6863;.3588,3.1849,-1.3873;-.4813,3.4929,-2.6494;-1.6521,-1.3606,2.6376;-.7461,-1.3,3.0102;-1.5358,-1.7241,1.746;1.0194,.9123,1.3865;.9384,.0962,.8629;.0909,1.177,1.5594; Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 9Agua-BF3 CONF119 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2688,-1.8175,-.8571;.0749,-2.9177,-1.6427;-1.4614,-2.0553,-.1479;.7801,-1.5513,.0607;-.4908,-.6387,-1.7365;-1.097,.1322,-1.3469;.3645,-.2193,-2.1022;-2.1925,1.8435,2.4077;2.6377,2.96,-.5397;1.0952,-.1763,2.9571;1.6372,.4998,-2.6283;1.8227,1.2075,-1.9673;-1.921,1.2286,-.9018;-1.4659,2.0543,-1.1962;2.3921,-.1015,-2.5844;-1.9067,1.2571,.0822;1.8434,2.4434,-.7233;1.6129,1.9681,.1101;-1.7172,1.2415,1.8224;-1.8195,.3334,2.1975;.891,-.8214,3.6624;1.5346,-1.5312,3.5445;-.5356,3.4582,-1.6863;.3588,3.1849,-1.3873;-.4813,3.4929,-2.6494;-1.6521,-1.3606,2.6376;-.7461,-1.3,3.0102;-1.5358,-1.7241,1.746;1.0194,.9123,1.3865;.9384,.0962,.8629;.0909,1.177,1.5594; Optimization 9Agua-BF3 CONF119 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF119/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.3949 1.4077 1.419 1.4873 1.0552 1.0205 1.442 1.5535 0.9649 0.9651 0.9773 0.986 0.966 1.7537 0.9877 0.9846 1.754 1.7505 0.9868 1.7874 1.7596 0.9878 1.8282 1.7582 0.9653 1.8261 0.9818 0.9653 0.9816 0.9699 0.9731 0.9808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 30 31 31 111.0521 109.2733 109.2002 109.3938 107.7808 110.1261 116.5173 114.369 108.2688 105.0317 109.6787 105.6235 106.2802 108.7936 105.4886 121.4579 106.8186 122.1588 104.8867 91.0937 108.6339 122.9677 106.9871 126.6173 111.9952 87.9572 97.1595 104.9467 95.8883 111.1851 100.0952 109.7176 105.233 97.0885 98.1845 105.1506 98.1042 106.5716 104.0241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 19 6 7 12 14 16 18 20 24 27 31 6 7 12 14 16 18 20 24 27 31 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 29 9 4 3 7 1 2 1 1 1 1 9 4 3 7 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.4382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.8197 171.6784 176.3152 175.5029 169.425 168.2534 170.9652 180.4479 168.0818 176.1666 183.5265 186.4897 182.8375 176.2251 184.288 172.3614 175.8854 192.1268 187.0569 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 8 16 16 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 30 18 30 18 30 20 28 20 28 157.1773 -75.1894 36.4379 164.0712 -82.8316 44.8017 -92.6433 20.382 38.3033 151.3286 139.5672 26.2635 8.2767 -105.027 162.0406 40.08 -68.7098 46.9901 -74.9704 176.2397 -177.177 -46.1221 50.0027 70.7302 -158.2149 -62.0901 -45.4299 64.2728 68.7162 178.419 -162.0242 85.791 68.0985 -44.0863 -37.403 -149.5879 -130.0765 123.9688 -0.1259 -106.0806 93.4355 -12.5192 -99.7857 154.5685 118.5349 12.8891 30.9472 -74.6986 -89.0775 169.752 43.5124 -57.6581 155.4101 54.2396 -37.1168 61.3302 -145.1236 -46.6767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00098 0.00106 0.00162 0.00195 0.00203 0.00271 0.00296 0.00337 0.00412 0.00456 0.00494 0.00574 0.00630 0.00697 0.00734 0.00762 0.00810 0.00830 0.00922 0.00950 0.01003 0.01076 0.01130 0.01188 0.01253 0.01278 0.01368 0.01437 0.01523 0.01577 0.01717 0.01733 0.01784 0.01853 0.01973 0.02008 0.02129 0.02144 0.02278 0.02456 0.02696 0.03052 0.03404 0.04122 0.04339 0.04545 0.05125 0.05400 0.05676 0.05890 0.06331 0.06473 0.06615 0.08449 0.09075 0.09713 0.11230 0.12932 0.14415 0.14774 0.18876 0.19977 0.27561 0.28548 0.28990 0.34806 0.36010 0.39192 0.41617 0.42115 0.42774 0.44026 0.44809 0.45243 0.45430 0.46812 0.47156 0.48527 0.50081 0.52346 0.52623 0.52684 0.52691 0.52797 0.71004 0.84279 Angle between quadratic step and forces= 70.24 degrees. 1 2 3 0.00212424 0.00000622 0.00000000 0.00000433 0.00000253 0.00000253 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63606 2.66022 2.68147 2.81051 1.99406 1.92841 2.72497 2.93577 1.82341 1.82377 1.84689 1.86325 1.82556 3.31402 1.86644 1.86057 3.31455 3.30799 1.86471 3.37762 3.32515 1.86669 3.45488 3.32258 1.82424 3.45075 1.85532 1.82411 1.85486 1.83281 1.83889 1.85350 1.93822 1.90718 1.90590 1.90928 1.88113 1.92206 2.03361 1.99611 1.88965 1.83315 1.91425 1.84348 1.85494 1.89881 1.84112 2.11984 1.86434 2.13207 1.83062 1.58988 1.89602 2.14619 1.86728 2.20989 1.95468 1.53514 1.69575 1.83167 1.67357 1.94055 1.74699 1.91493 1.83666 1.69451 1.71364 1.83523 1.71224 1.86002 1.81556 3.13179 3.15590 2.99635 3.07728 3.06310 2.95702 2.93658 2.98391 3.14941 2.93358 3.07469 3.20314 3.25486 3.19112 3.07571 3.21643 3.00827 3.06978 3.35325 3.26476 2.74326 -1.31230 0.63596 2.86358 -1.44568 0.78194 -1.61693 0.35573 0.66852 2.64118 2.43591 0.45839 0.14446 -1.83307 2.82814 0.69953 -1.19921 0.82013 -1.30848 3.07596 -3.09232 -0.80498 0.87271 1.23447 -2.76137 -1.08368 -0.79290 1.12177 1.19932 3.11400 -2.82786 1.49734 1.18854 -0.76945 -0.65281 -2.61080 -2.27026 2.16366 -0.00220 -1.85146 1.63076 -0.21850 -1.74159 2.69773 2.06882 0.22496 0.54013 -1.30374 -1.55470 2.96273 0.75943 -1.00632 2.71242 0.94666 -0.64781 1.07041 -2.53288 -0.81466 -0.00000 0.00001 -0.00002 0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00015 0.00029 0.00016 0.00027 -0.00028 -0.00082 0.00002 0.00002 0.00007 0.00011 0.00002 -0.00096 -0.00008 -0.00017 0.00071 0.00123 0.00006 -0.00059 -0.00037 -0.00027 0.00005 0.00320 -0.00001 0.00233 0.00007 0.00002 -0.00015 0.00002 0.00001 0.00009 0.00004 0.00000 -0.00002 0.00007 -0.00014 0.00004 -0.00018 -0.00027 -0.00036 -0.00028 -0.00086 0.00001 0.00089 -0.00087 0.00019 0.00042 -0.00001 -0.00255 0.00072 0.00111 0.00082 0.00305 -0.00018 -0.00618 0.00399 -0.00087 -0.00016 0.00011 -0.00157 0.00142 -0.00044 0.00029 -0.00006 -0.00030 -0.00305 -0.00004 -0.00071 -0.00062 -0.00014 0.00008 0.00002 0.00005 -0.00030 -0.00050 -0.00096 -0.00085 -0.00066 0.00027 0.00098 0.00007 -0.00014 0.00012 0.00011 0.00126 -0.00069 0.00016 -0.00016 -0.00014 0.00097 -0.00142 -0.00239 -0.00137 -0.00234 -0.00140 -0.00237 0.00047 -0.00003 -0.00029 -0.00079 -0.00066 -0.00096 0.00023 -0.00008 0.00173 0.00067 -0.00048 0.00284 0.00178 0.00063 -0.00564 0.00194 0.00145 -0.00664 0.00095 0.00046 0.00032 0.00010 -0.00029 -0.00051 -0.00010 -0.00010 -0.00023 -0.00023 -0.00133 -0.00133 -0.00026 0.00029 0.00047 0.00103 0.00189 0.00244 0.00685 0.00727 -0.00174 -0.00132 -0.00061 -0.00019 -0.00147 -0.00088 -0.00194 -0.00134 0.00206 0.00266 -0.00004 -0.00330 0.00024 -0.00303 -0.00001 0.00004 -0.00015 0.00029 0.00016 0.00027 -0.00028 -0.00082 0.00002 0.00002 0.00007 0.00011 0.00002 -0.00096 -0.00008 -0.00017 0.00072 0.00123 0.00006 -0.00059 -0.00037 -0.00027 0.00005 0.00320 -0.00001 0.00233 0.00007 0.00002 -0.00015 0.00002 0.00001 0.00009 0.00004 0.00000 -0.00002 0.00007 -0.00014 0.00004 -0.00018 -0.00027 -0.00036 -0.00028 -0.00086 0.00001 0.00089 -0.00087 0.00019 0.00042 -0.00002 -0.00255 0.00072 0.00111 0.00082 0.00304 -0.00020 -0.00618 0.00398 -0.00087 -0.00017 0.00011 -0.00157 0.00142 -0.00044 0.00029 -0.00006 -0.00030 -0.00305 -0.00005 -0.00071 -0.00062 -0.00014 0.00008 0.00002 0.00005 -0.00030 -0.00050 -0.00097 -0.00085 -0.00066 0.00027 0.00098 0.00007 -0.00014 0.00012 0.00011 0.00126 -0.00069 0.00016 -0.00016 -0.00014 0.00097 -0.00142 -0.00239 -0.00137 -0.00234 -0.00140 -0.00237 0.00047 -0.00003 -0.00029 -0.00079 -0.00066 -0.00096 0.00023 -0.00008 0.00173 0.00067 -0.00048 0.00284 0.00178 0.00063 -0.00565 0.00195 0.00145 -0.00664 0.00096 0.00046 0.00032 0.00010 -0.00029 -0.00051 -0.00010 -0.00010 -0.00023 -0.00023 -0.00133 -0.00133 -0.00026 0.00029 0.00047 0.00103 0.00188 0.00244 0.00685 0.00727 -0.00174 -0.00133 -0.00061 -0.00019 -0.00148 -0.00088 -0.00193 -0.00133 0.00205 0.00265 -0.00004 -0.00330 0.00024 -0.00303 2.63604 2.66026 2.68132 2.81080 1.99422 1.92868 2.72469 2.93495 1.82343 1.82379 1.84695 1.86336 1.82557 3.31306 1.86636 1.86040 3.31527 3.30922 1.86477 3.37703 3.32477 1.86643 3.45493 3.32579 1.82423 3.45308 1.85538 1.82412 1.85471 1.83283 1.83890 1.85359 1.93826 1.90718 1.90588 1.90935 1.88099 1.92211 2.03343 1.99585 1.88929 1.83287 1.91339 1.84349 1.85583 1.89794 1.84132 2.12026 1.86432 2.12953 1.83134 1.59099 1.89684 2.14923 1.86708 2.20371 1.95867 1.53427 1.69559 1.83177 1.67199 1.94197 1.74655 1.91522 1.83660 1.69422 1.71059 1.83518 1.71153 1.85940 1.81543 3.13187 3.15592 2.99640 3.07698 3.06260 2.95606 2.93573 2.98325 3.14968 2.93456 3.07475 3.20300 3.25498 3.19122 3.07697 3.21574 3.00844 3.06962 3.35310 3.26573 2.74184 -1.31469 0.63459 2.86124 -1.44709 0.77957 -1.61646 0.35570 0.66823 2.64039 2.43525 0.45742 0.14468 -1.83315 2.82987 0.70020 -1.19969 0.82297 -1.30670 3.07660 -3.09798 -0.80303 0.87416 1.22783 -2.76041 -1.08322 -0.79258 1.12188 1.19903 3.11349 -2.82795 1.49723 1.18831 -0.76968 -0.65414 -2.61214 -2.27053 2.16395 -0.00172 -1.85043 1.63264 -0.21607 -1.73474 2.70500 2.06708 0.22363 0.53952 -1.30393 -1.55617 2.96186 0.75750 -1.00766 2.71447 0.94931 -0.64785 1.06711 -2.53265 -0.81769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.007000 0.002124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.808062e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.9035013596 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342073865 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394941 0.000000 1.407726 2.310484 0.000000 1.418973 2.294784 2.306897 0.000000 1.487257 2.349972 2.339301 2.382799 0.000000 2.174111 3.280605 2.521053 2.887671 1.055212 0.000000 2.122672 2.752534 3.244157 2.573943 1.020471 1.682243 0.000000 5.269004 6.649547 4.718790 5.086200 5.121704 4.269234 5.579721 0.000000 5.601107 6.506234 6.489153 4.915519 4.916343 4.753466 4.209058 5.767535 0.000000 4.370635 5.451132 4.439399 3.221659 4.975874 4.840011 5.112031 3.897546 4.944002 0.000000 3.484204 3.884703 4.720406 3.488838 2.572957 3.041846 1.553542 6.467935 3.378719 5.652222 0.000000 3.841576 4.491914 4.974126 3.579222 2.968912 3.172671 2.044556 5.972267 2.402793 5.166674 0.985989 0.000000 3.465580 4.660947 3.400622 3.993754 2.495814 1.441991 2.959879 3.377141 4.889771 5.095396 4.021540 3.892441 0.000000 4.066739 5.224355 4.241252 4.429925 2.914629 1.962999 3.056182 3.682526 4.253260 5.365188 3.754551 3.482320 0.987677 0.000000 3.606794 3.766579 4.960213 3.420129 3.052701 3.709403 2.087461 7.051502 3.689690 5.691792 0.966042 1.555140 4.816962 4.632336 0.000000 3.607994 4.932623 3.350149 3.886632 2.984366 1.990851 3.479901 2.415292 4.892590 4.396719 4.525437 4.255760 0.984572 1.569797 5.237962 0.000000 4.757595 5.719644 5.611751 4.207499 3.996849 3.791624 3.343398 5.143160 0.965096 4.579170 2.729324 1.753704 3.959547 3.365437 3.200225 4.014871 0.000000 4.336704 5.413760 5.070099 3.616920 3.825060 3.582839 3.352223 4.446967 1.567228 3.601691 3.107325 2.222236 3.749511 3.345508 3.485845 3.590729 0.986762 0.000000 4.316750 5.702375 3.849213 4.139949 4.207682 3.414623 4.676513 0.964908 5.243788 3.347754 5.622334 5.185949 2.731858 3.136213 6.173320 1.750515 4.539064 3.814327 0.000000 4.044934 5.376422 3.366817 3.856911 4.264600 3.622933 4.854200 1.569635 5.852979 3.054898 5.938436 5.601415 3.227663 3.821529 6.387011 2.309832 5.138128 4.337122 0.987811 0.000000 4.771068 5.762335 4.644856 3.676543 5.575874 5.473060 5.819818 4.264300 5.916644 0.977331 6.471042 6.056230 5.739520 6.118055 6.464828 4.996473 5.549829 4.573955 3.800506 3.290339 0.000000 4.765356 5.564218 4.783795 3.564629 5.726045 5.798104 5.914033 5.154852 6.169906 1.540695 6.499105 6.161464 6.271188 6.658316 6.351628 5.621778 5.840162 4.903715 4.607345 4.067084 0.965344 0.000000 5.347039 6.405135 5.798500 5.466011 4.097448 3.390059 3.808741 4.702542 3.410614 6.118049 3.789524 3.271995 2.739623 1.753987 4.695626 3.138842 2.759768 3.172220 4.315197 5.147504 6.997016 7.519354 0.000000 5.069387 6.114519 5.684130 4.970464 3.932436 3.382301 3.478440 4.765564 2.441794 5.542035 3.222520 2.527803 3.043008 2.155012 4.045745 3.317845 1.787359 2.301180 4.288180 5.072153 6.467826 6.924353 0.981791 0.000000 5.608683 6.512914 6.164500 5.863399 4.231300 3.656488 3.846414 5.587815 3.803050 6.883478 3.667099 3.316165 3.202108 2.269508 4.602212 3.806876 3.196165 3.784913 5.156881 5.938525 7.767586 8.226195 0.965275 1.547150 0.000000 3.786184 4.871187 2.877176 3.548576 4.582832 4.291050 5.275947 3.257498 6.867670 3.008747 6.481543 6.314688 4.393657 5.137571 6.723913 3.667043 6.163229 5.303667 2.727572 1.758236 2.794378 3.317668 6.569903 6.395719 7.271871 0.000000 3.930840 4.994056 3.325031 3.330424 4.799305 4.599867 5.342126 3.512407 6.496054 2.157739 6.380567 6.136945 4.804017 5.428036 6.525681 4.056954 5.887106 4.965460 2.968694 2.116783 1.826059 2.353817 6.688931 6.377541 7.421152 0.981551 0.000000 2.896507 3.937292 1.924063 2.869333 3.794364 3.633743 4.547976 3.687392 6.676961 3.283981 5.843563 5.801903 3.984683 4.789299 6.067397 3.434078 5.906283 5.120752 2.972054 2.125463 3.221299 3.563599 6.295740 6.124089 6.902747 0.969882 1.549753 0.000000 3.761018 4.973677 4.161237 2.807921 3.799967 3.543916 3.725691 3.496619 3.243750 1.912514 4.082968 3.461336 3.739312 3.761811 4.322127 3.222092 2.734012 1.759593 2.790547 3.008674 2.863868 3.300470 4.282696 3.646237 5.020008 3.724040 3.263067 3.688982 0.000000 2.842128 4.013335 3.377805 1.839171 3.056032 3.004517 3.036549 3.904155 3.613327 2.117723 3.583213 3.166576 3.545800 3.722183 3.746511 3.170409 2.974030 2.127405 3.047038 3.073022 2.946403 3.192940 4.469220 3.865170 5.088193 3.461588 3.065558 3.196005 0.973098 0.000000 3.864639 5.198069 3.971434 3.188151 3.807602 3.308945 3.928314 2.525462 3.751153 2.189486 4.515110 3.929100 3.179281 3.284279 4.909302 2.485680 3.144193 2.245589 1.828242 2.183667 3.009379 3.655036 4.016306 3.575794 4.837868 3.261910 2.990132 3.331193 0.980830 1.539977 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6006,1.9376,-.141;.6677,3.2988,.1563;1.5188,1.5948,-1.1515;.8863,1.1879,1.0294;-.7632,1.612,-.6371;-.8535,.7455,-1.2324;-1.4784,1.5765,.09;1.0138,-3.0557,-1.7714;-2.8595,-1.7338,2.2924;2.0539,-1.7288,1.7426;-2.5907,1.4403,1.1659;-2.603,.4828,1.4012;-1.0697,-.4138,-2.0623;-1.914,-.8222,-1.753;-2.3231,1.9025,1.9709;-.3695,-1.0781,-1.8678;-2.4967,-1.2627,1.5322;-1.5302,-1.4603,1.5086;.8778,-2.1951,-1.3569;1.7626,-1.76,-1.2982;3.0311,-1.7131,1.7374;3.2733,-1.0686,2.4141;-3.3741,-1.5158,-1.0721;-3.1606,-1.4612,-.1153;-4.1139,-.9095,-1.2019;3.1496,-.7607,-.887;3.1982,-1.0057,.0623;2.7078,.1025,-.9038;.2118,-1.5272,1.2694;.3737,-.5726,1.1725;.3569,-1.8856,.368; 0.4941501 0.4028672 0.3218524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.27D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04313759936 -1013.04313760 1 1.009742957868e+03 -4.575996674974e+03 1.465328783746e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.39D+01 1.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D+00 1.48D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.80D-02 1.92D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-04 1.01D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.03D-07 3.31D-05. 60 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.79D-10 1.11D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 3.01D-13 4.94D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.42D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 535 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.736 1.149 115.846 -1.088 1.803 114.979 110.094 0.571 109.601 -0.988 2.045 108.306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10549.500S Fri Sep 30 00:42:54 2022 -24.65618 -24.65510 -24.64828 -19.16093 -19.13659 -19.13475 -19.13221 -19.12960 -19.12809 -19.12695 -19.12645 -19.12119 -6.87187 -1.21083 -1.16837 -1.16412 -1.06222 -1.03316 -1.02863 -1.02215 -1.01837 -1.01479 -1.00950 -1.00437 -1.00035 -0.59634 -0.58003 -0.55140 -0.54991 -0.54484 -0.54044 -0.53747 -0.53438 -0.53348 -0.52918 -0.52562 -0.51088 -0.50144 -0.44530 -0.44062 -0.43526 -0.43115 -0.42347 -0.40990 -0.40900 -0.40092 -0.40044 -0.39792 -0.39399 -0.38830 -0.37857 -0.37624 -0.37030 -0.33734 -0.33479 -0.33354 -0.33145 -0.32916 -0.32477 -0.32369 -0.32128 -0.00517 0.02023 0.02394 0.03010 0.05578 0.06279 0.06660 0.07152 0.08809 0.10763 0.11297 0.11706 0.12273 0.12693 0.12980 0.13616 0.14421 0.15262 0.15553 0.16278 0.16546 0.17070 0.17382 0.18105 0.18798 0.19297 0.19884 0.20011 0.20424 0.20707 0.21574 0.22016 0.22837 0.23147 0.23842 0.24427 0.24935 0.25272 0.25773 0.26180 0.26373 0.26736 0.27312 0.27566 0.28184 0.28464 0.28687 0.29038 0.29520 0.29825 0.30278 0.30336 0.30408 0.32358 0.33177 0.33951 0.34437 0.34983 0.35889 0.37666 0.37909 0.38749 0.39693 0.42229 0.42674 0.43488 0.44978 0.46092 0.48211 0.48887 0.49777 0.50318 0.50503 0.52107 0.53024 0.53955 0.54889 0.55922 0.56250 0.56704 0.57383 0.58510 0.59010 0.59583 0.60594 0.60683 0.62281 0.63014 0.63407 0.65927 0.66320 0.67902 0.69764 0.70744 0.71836 0.78513 0.92599 0.93635 0.95054 0.95823 0.97775 0.98239 0.98700 0.99588 1.00956 1.01308 1.03022 1.03463 1.04869 1.05552 1.05978 1.07321 1.07654 1.08906 1.09128 1.09276 1.09850 1.11085 1.11154 1.11803 1.12834 1.14044 1.15441 1.18504 1.20468 1.22838 1.25873 1.26498 1.27877 1.28024 1.28988 1.30253 1.30325 1.31091 1.31753 1.32467 1.33407 1.35009 1.35183 1.36121 1.37821 1.37999 1.38454 1.39646 1.40410 1.40867 1.42337 1.43227 1.43330 1.45101 1.46254 1.46814 1.47482 1.48623 1.49651 1.50346 1.50750 1.52711 1.54423 1.56352 1.58550 1.59942 1.61122 1.62490 1.63208 1.64584 1.65491 1.66101 1.67231 1.67716 1.68778 1.72103 1.72532 1.73446 1.75810 1.78201 1.79306 1.82010 1.83427 1.85998 1.89979 1.97194 2.00757 2.01995 2.02993 2.03787 2.04638 2.05573 2.06996 2.11963 2.18167 2.19235 2.22446 2.23786 2.28062 2.29214 2.31533 2.32878 2.36101 2.36313 2.39798 2.42198 2.42900 2.43938 2.46514 2.51552 2.55770 2.57788 2.60697 2.60979 2.63888 2.69366 2.70764 2.71529 2.72352 2.73463 2.77070 2.77414 2.77993 2.82757 2.83925 2.85449 2.89127 2.92560 3.07689 3.08529 3.08858 3.09036 3.11268 3.11880 3.12299 3.13014 3.14253 3.15133 3.15589 3.15895 3.17786 3.18592 3.21032 3.22171 3.24022 3.28049 3.29039 3.29793 3.30216 3.31284 3.32736 3.33353 3.35072 3.38939 3.47469 3.63139 3.67473 3.69550 3.70563 3.71369 3.73786 3.75137 3.77585 3.78050 3.79618 3.80602 3.80970 3.82158 3.83087 3.84756 3.88173 3.89205 3.89867 3.91990 3.92753 3.93403 3.93800 3.94916 3.95120 3.95593 3.97003 3.97067 4.08497 4.23454 4.25001 4.38401 4.64396 4.64857 4.99680 5.00519 5.01196 5.02198 5.03021 5.03472 5.04529 5.10653 5.21204 5.36259 5.37293 5.39591 5.40102 5.43425 5.44715 5.47371 5.48978 5.57569 5.63875 5.65457 5.66866 5.68457 5.68942 5.69686 5.69866 5.74588 5.80349 6.30903 6.32570 6.35591 6.40418 6.44611 6.45305 6.48948 6.61131 6.65140 14.55428 49.87816 49.88248 49.88939 49.91196 49.92203 49.93477 49.95079 49.96567 49.98238 66.82617 66.83804 66.85252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.959397 -0.397802 -0.441833 -0.407868 -0.904110 0.578700 0.565824 0.357591 0.354736 0.365911 -0.741780 0.430365 -0.814993 0.435242 0.326815 0.431787 -0.745836 0.395621 -0.797073 0.412278 -0.690256 0.310549 -0.708650 0.398236 0.306886 -0.717348 0.396492 0.322344 -0.649509 0.290020 0.378266 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.959397 -0.397802 -0.441833 -0.407868 0.240414 0.015400 0.052036 0.004521 -0.027204 -0.013796 -0.003528 0.001488 0.018777 0.00000 -2.83042033e+00 -2.25977273e+00 2.47728346e+00 1.18736391e+02 1.14937914e+00 1.15845880e+02 -1.08789428e+00 1.80324027e+00 1.14978992e+02 0.0005 0.0008 0.0010 5.7653 7.4807 14.6617 34.0402 40.8319 43.4357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7313 40.7898 43.3345 49.6761 57.8340 65.8932 67.8841 68.9568 80.2919 90.7701 100.7632 129.8829 139.7821 164.1580 170.6570 186.0735 198.8285 203.9443 212.6258 217.8169 224.9483 247.1035 253.3129 260.3969 269.2046 281.0057 292.9042 301.1864 343.0734 354.4739 367.0088 378.0862 381.6060 399.2613 423.5227 468.7796 477.0394 494.9367 504.7122 509.6618 517.5341 538.6822 572.4188 633.6095 637.8268 699.5954 704.9255 740.7998 748.0270 755.6234 803.2163 838.9627 849.0663 893.0422 943.6550 975.5724 1014.9003 1035.3875 1155.0270 1357.1468 1596.9765 1601.2932 1612.7367 1616.1406 1625.7361 1631.8828 1653.8037 1658.4448 1748.8000 2106.2517 2729.3985 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF119 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.9035013596 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342073865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394941 0.000000 1.407726 2.310484 0.000000 1.418973 2.294784 2.306897 0.000000 1.487257 2.349972 2.339301 2.382799 0.000000 2.174111 3.280605 2.521053 2.887671 1.055212 0.000000 2.122672 2.752534 3.244157 2.573943 1.020471 1.682243 0.000000 5.269004 6.649547 4.718790 5.086200 5.121704 4.269234 5.579721 0.000000 5.601107 6.506234 6.489153 4.915519 4.916343 4.753466 4.209058 5.767535 0.000000 4.370635 5.451132 4.439399 3.221659 4.975874 4.840011 5.112031 3.897546 4.944002 0.000000 3.484204 3.884703 4.720406 3.488838 2.572957 3.041846 1.553542 6.467935 3.378719 5.652222 0.000000 3.841576 4.491914 4.974126 3.579222 2.968912 3.172671 2.044556 5.972267 2.402793 5.166674 0.985989 0.000000 3.465580 4.660947 3.400622 3.993754 2.495814 1.441991 2.959879 3.377141 4.889771 5.095396 4.021540 3.892441 0.000000 4.066739 5.224355 4.241252 4.429925 2.914629 1.962999 3.056182 3.682526 4.253260 5.365188 3.754551 3.482320 0.987677 0.000000 3.606794 3.766579 4.960213 3.420129 3.052701 3.709403 2.087461 7.051502 3.689690 5.691792 0.966042 1.555140 4.816962 4.632336 0.000000 3.607994 4.932623 3.350149 3.886632 2.984366 1.990851 3.479901 2.415292 4.892590 4.396719 4.525437 4.255760 0.984572 1.569797 5.237962 0.000000 4.757595 5.719644 5.611751 4.207499 3.996849 3.791624 3.343398 5.143160 0.965096 4.579170 2.729324 1.753704 3.959547 3.365437 3.200225 4.014871 0.000000 4.336704 5.413760 5.070099 3.616920 3.825060 3.582839 3.352223 4.446967 1.567228 3.601691 3.107325 2.222236 3.749511 3.345508 3.485845 3.590729 0.986762 0.000000 4.316750 5.702375 3.849213 4.139949 4.207682 3.414623 4.676513 0.964908 5.243788 3.347754 5.622334 5.185949 2.731858 3.136213 6.173320 1.750515 4.539064 3.814327 0.000000 4.044934 5.376422 3.366817 3.856911 4.264600 3.622933 4.854200 1.569635 5.852979 3.054898 5.938436 5.601415 3.227663 3.821529 6.387011 2.309832 5.138128 4.337122 0.987811 0.000000 4.771068 5.762335 4.644856 3.676543 5.575874 5.473060 5.819818 4.264300 5.916644 0.977331 6.471042 6.056230 5.739520 6.118055 6.464828 4.996473 5.549829 4.573955 3.800506 3.290339 0.000000 4.765356 5.564218 4.783795 3.564629 5.726045 5.798104 5.914033 5.154852 6.169906 1.540695 6.499105 6.161464 6.271188 6.658316 6.351628 5.621778 5.840162 4.903715 4.607345 4.067084 0.965344 0.000000 5.347039 6.405135 5.798500 5.466011 4.097448 3.390059 3.808741 4.702542 3.410614 6.118049 3.789524 3.271995 2.739623 1.753987 4.695626 3.138842 2.759768 3.172220 4.315197 5.147504 6.997016 7.519354 0.000000 5.069387 6.114519 5.684130 4.970464 3.932436 3.382301 3.478440 4.765564 2.441794 5.542035 3.222520 2.527803 3.043008 2.155012 4.045745 3.317845 1.787359 2.301180 4.288180 5.072153 6.467826 6.924353 0.981791 0.000000 5.608683 6.512914 6.164500 5.863399 4.231300 3.656488 3.846414 5.587815 3.803050 6.883478 3.667099 3.316165 3.202108 2.269508 4.602212 3.806876 3.196165 3.784913 5.156881 5.938525 7.767586 8.226195 0.965275 1.547150 0.000000 3.786184 4.871187 2.877176 3.548576 4.582832 4.291050 5.275947 3.257498 6.867670 3.008747 6.481543 6.314688 4.393657 5.137571 6.723913 3.667043 6.163229 5.303667 2.727572 1.758236 2.794378 3.317668 6.569903 6.395719 7.271871 0.000000 3.930840 4.994056 3.325031 3.330424 4.799305 4.599867 5.342126 3.512407 6.496054 2.157739 6.380567 6.136945 4.804017 5.428036 6.525681 4.056954 5.887106 4.965460 2.968694 2.116783 1.826059 2.353817 6.688931 6.377541 7.421152 0.981551 0.000000 2.896507 3.937292 1.924063 2.869333 3.794364 3.633743 4.547976 3.687392 6.676961 3.283981 5.843563 5.801903 3.984683 4.789299 6.067397 3.434078 5.906283 5.120752 2.972054 2.125463 3.221299 3.563599 6.295740 6.124089 6.902747 0.969882 1.549753 0.000000 3.761018 4.973677 4.161237 2.807921 3.799967 3.543916 3.725691 3.496619 3.243750 1.912514 4.082968 3.461336 3.739312 3.761811 4.322127 3.222092 2.734012 1.759593 2.790547 3.008674 2.863868 3.300470 4.282696 3.646237 5.020008 3.724040 3.263067 3.688982 0.000000 2.842128 4.013335 3.377805 1.839171 3.056032 3.004517 3.036549 3.904155 3.613327 2.117723 3.583213 3.166576 3.545800 3.722183 3.746511 3.170409 2.974030 2.127405 3.047038 3.073022 2.946403 3.192940 4.469220 3.865170 5.088193 3.461588 3.065558 3.196005 0.973098 0.000000 3.864639 5.198069 3.971434 3.188151 3.807602 3.308945 3.928314 2.525462 3.751153 2.189486 4.515110 3.929100 3.179281 3.284279 4.909302 2.485680 3.144193 2.245589 1.828242 2.183667 3.009379 3.655036 4.016306 3.575794 4.837868 3.261910 2.990132 3.331193 0.980830 1.539977 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6006,1.9376,-.141;.6677,3.2988,.1563;1.5188,1.5948,-1.1515;.8863,1.1879,1.0294;-.7632,1.612,-.6371;-.8535,.7455,-1.2324;-1.4784,1.5765,.09;1.0138,-3.0557,-1.7714;-2.8595,-1.7338,2.2924;2.0539,-1.7288,1.7426;-2.5907,1.4403,1.1659;-2.603,.4828,1.4012;-1.0697,-.4138,-2.0623;-1.914,-.8222,-1.753;-2.3231,1.9025,1.9709;-.3695,-1.0781,-1.8678;-2.4967,-1.2627,1.5322;-1.5302,-1.4603,1.5086;.8778,-2.1951,-1.3569;1.7626,-1.76,-1.2982;3.0311,-1.7131,1.7374;3.2733,-1.0686,2.4141;-3.3741,-1.5158,-1.0721;-3.1606,-1.4612,-.1153;-4.1139,-.9095,-1.2019;3.1496,-.7607,-.887;3.1982,-1.0057,.0623;2.7078,.1025,-.9038;.2118,-1.5272,1.2694;.3737,-.5726,1.1725;.3569,-1.8856,.368; 0.4941501 0.4028672 0.3218524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.27D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04313759932 -1013.04313760 1 1.009742962867e+03 -4.575996673045e+03 1.465328776818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.959396 -0.397802 -0.441833 -0.407868 -0.904110 0.578700 0.565824 0.357591 0.354736 0.365911 -0.741780 0.430365 -0.814994 0.435242 0.326815 0.431787 -0.745836 0.395621 -0.797073 0.412278 -0.690256 0.310549 -0.708649 0.398236 0.306886 -0.717348 0.396492 0.322344 -0.649509 0.290020 0.378266 -0.00000 -7.1942 -5.7438 6.2966 11.1533 -84.6250 -96.3239 -76.3156 -0.5163 -5.8642 5.0874 1.1298 -10.5690 9.4392 -0.5163 -5.8642 5.0874 -99.6573 -65.6990 61.2098 -16.3203 19.7908 47.4521 -16.4522 -5.7124 -6.6519 26.8525 -2094.4132 -1560.8045 -794.9836 147.9704 76.8282 -52.0644 89.2774 -58.3399 14.3727 -701.6565 -396.1448 -340.2142 -32.0986 -122.8879 5.3518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF119 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0431376 RMSD=1.797e-09 Dipole=2.8899004,3.2992089,-0.1359408 Quadrupole=8.8381902,-4.4280163,-4.4101739,-0.4478427,-4.0034697,-3.8077249 PG=C01 [X(B1F3H18O9)] 0 -0.2688478626 -1.8174522742 -0.8571061567 0 0.0749174014 -2.9176661077 -1.6427366399 0 -1.4613820446 -2.0553421804 -0.1479067921 0 0.7800803479 -1.5512591925 0.0607046155 0 -0.4908147157 -0.6387351354 -1.7364756401 0 -1.0969542526 0.13218313 -1.3469206619 0 0.3645344632 -0.2192528421 -2.1022251198 0 -2.1925222564 1.8435194196 2.4077323616 0 2.6376673716 2.9599754327 -0.5396819534 0 1.0952265003 -0.1763144305 2.9571332174 0 1.6372466113 0.4997545498 -2.6282726989 0 1.8227411277 1.2075066608 -1.9673246503 0 -1.920973115 1.2286480703 -0.9018408554 0 -1.465859377 2.0543079768 -1.1962279576 0 2.3921190889 -0.1014800328 -2.584433503 0 -1.9066582037 1.2570997097 0.0822155133 0 1.843387035 2.4434493187 -0.7233407357 0 1.6128563557 1.9681379193 0.1101067639 0 -1.7171859181 1.2414729011 1.8223757258 0 -1.8194896506 0.3334155227 2.1975248947 0 0.8910420227 -0.8213979374 3.6623647172 0 1.5346284418 -1.5311819383 3.5445007063 0 -0.5355510189 3.4581615265 -1.6863213128 0 0.3587779259 3.1849158228 -1.387280541 0 -0.4813209554 3.4928860306 -2.6494464313 0 -1.6521212505 -1.3606054221 2.6376093677 0 -0.7460583047 -1.300010922 3.0101963396 0 -1.5357610355 -1.7240544875 1.7459612265 0 1.019393318 0.9123414697 1.386532282 0 0.9383881246 0.0961648952 0.862877202 0 0.0908902918 1.1769857725 1.5593713057 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2688,-1.8175,-.8571;.0749,-2.9177,-1.6427;-1.4614,-2.0553,-.1479;.7801,-1.5513,.0607;-.4908,-.6387,-1.7365;-1.097,.1322,-1.3469;.3645,-.2193,-2.1022;-2.1925,1.8435,2.4077;2.6377,2.96,-.5397;1.0952,-.1763,2.9571;1.6372,.4998,-2.6283;1.8227,1.2075,-1.9673;-1.921,1.2286,-.9018;-1.4659,2.0543,-1.1962;2.3921,-.1015,-2.5844;-1.9067,1.2571,.0822;1.8434,2.4434,-.7233;1.6129,1.9681,.1101;-1.7172,1.2415,1.8224;-1.8195,.3334,2.1975;.891,-.8214,3.6624;1.5346,-1.5312,3.5445;-.5356,3.4582,-1.6863;.3588,3.1849,-1.3873;-.4813,3.4929,-2.6494;-1.6521,-1.3606,2.6376;-.7461,-1.3,3.0102;-1.5358,-1.7241,1.746;1.0194,.9123,1.3865;.9384,.0962,.8629;.0909,1.177,1.5594; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF119 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.9035013596 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342073865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394941 0.000000 1.407726 2.310484 0.000000 1.418973 2.294784 2.306897 0.000000 1.487257 2.349972 2.339301 2.382799 0.000000 2.174111 3.280605 2.521053 2.887671 1.055212 0.000000 2.122672 2.752534 3.244157 2.573943 1.020471 1.682243 0.000000 5.269004 6.649547 4.718790 5.086200 5.121704 4.269234 5.579721 0.000000 5.601107 6.506234 6.489153 4.915519 4.916343 4.753466 4.209058 5.767535 0.000000 4.370635 5.451132 4.439399 3.221659 4.975874 4.840011 5.112031 3.897546 4.944002 0.000000 3.484204 3.884703 4.720406 3.488838 2.572957 3.041846 1.553542 6.467935 3.378719 5.652222 0.000000 3.841576 4.491914 4.974126 3.579222 2.968912 3.172671 2.044556 5.972267 2.402793 5.166674 0.985989 0.000000 3.465580 4.660947 3.400622 3.993754 2.495814 1.441991 2.959879 3.377141 4.889771 5.095396 4.021540 3.892441 0.000000 4.066739 5.224355 4.241252 4.429925 2.914629 1.962999 3.056182 3.682526 4.253260 5.365188 3.754551 3.482320 0.987677 0.000000 3.606794 3.766579 4.960213 3.420129 3.052701 3.709403 2.087461 7.051502 3.689690 5.691792 0.966042 1.555140 4.816962 4.632336 0.000000 3.607994 4.932623 3.350149 3.886632 2.984366 1.990851 3.479901 2.415292 4.892590 4.396719 4.525437 4.255760 0.984572 1.569797 5.237962 0.000000 4.757595 5.719644 5.611751 4.207499 3.996849 3.791624 3.343398 5.143160 0.965096 4.579170 2.729324 1.753704 3.959547 3.365437 3.200225 4.014871 0.000000 4.336704 5.413760 5.070099 3.616920 3.825060 3.582839 3.352223 4.446967 1.567228 3.601691 3.107325 2.222236 3.749511 3.345508 3.485845 3.590729 0.986762 0.000000 4.316750 5.702375 3.849213 4.139949 4.207682 3.414623 4.676513 0.964908 5.243788 3.347754 5.622334 5.185949 2.731858 3.136213 6.173320 1.750515 4.539064 3.814327 0.000000 4.044934 5.376422 3.366817 3.856911 4.264600 3.622933 4.854200 1.569635 5.852979 3.054898 5.938436 5.601415 3.227663 3.821529 6.387011 2.309832 5.138128 4.337122 0.987811 0.000000 4.771068 5.762335 4.644856 3.676543 5.575874 5.473060 5.819818 4.264300 5.916644 0.977331 6.471042 6.056230 5.739520 6.118055 6.464828 4.996473 5.549829 4.573955 3.800506 3.290339 0.000000 4.765356 5.564218 4.783795 3.564629 5.726045 5.798104 5.914033 5.154852 6.169906 1.540695 6.499105 6.161464 6.271188 6.658316 6.351628 5.621778 5.840162 4.903715 4.607345 4.067084 0.965344 0.000000 5.347039 6.405135 5.798500 5.466011 4.097448 3.390059 3.808741 4.702542 3.410614 6.118049 3.789524 3.271995 2.739623 1.753987 4.695626 3.138842 2.759768 3.172220 4.315197 5.147504 6.997016 7.519354 0.000000 5.069387 6.114519 5.684130 4.970464 3.932436 3.382301 3.478440 4.765564 2.441794 5.542035 3.222520 2.527803 3.043008 2.155012 4.045745 3.317845 1.787359 2.301180 4.288180 5.072153 6.467826 6.924353 0.981791 0.000000 5.608683 6.512914 6.164500 5.863399 4.231300 3.656488 3.846414 5.587815 3.803050 6.883478 3.667099 3.316165 3.202108 2.269508 4.602212 3.806876 3.196165 3.784913 5.156881 5.938525 7.767586 8.226195 0.965275 1.547150 0.000000 3.786184 4.871187 2.877176 3.548576 4.582832 4.291050 5.275947 3.257498 6.867670 3.008747 6.481543 6.314688 4.393657 5.137571 6.723913 3.667043 6.163229 5.303667 2.727572 1.758236 2.794378 3.317668 6.569903 6.395719 7.271871 0.000000 3.930840 4.994056 3.325031 3.330424 4.799305 4.599867 5.342126 3.512407 6.496054 2.157739 6.380567 6.136945 4.804017 5.428036 6.525681 4.056954 5.887106 4.965460 2.968694 2.116783 1.826059 2.353817 6.688931 6.377541 7.421152 0.981551 0.000000 2.896507 3.937292 1.924063 2.869333 3.794364 3.633743 4.547976 3.687392 6.676961 3.283981 5.843563 5.801903 3.984683 4.789299 6.067397 3.434078 5.906283 5.120752 2.972054 2.125463 3.221299 3.563599 6.295740 6.124089 6.902747 0.969882 1.549753 0.000000 3.761018 4.973677 4.161237 2.807921 3.799967 3.543916 3.725691 3.496619 3.243750 1.912514 4.082968 3.461336 3.739312 3.761811 4.322127 3.222092 2.734012 1.759593 2.790547 3.008674 2.863868 3.300470 4.282696 3.646237 5.020008 3.724040 3.263067 3.688982 0.000000 2.842128 4.013335 3.377805 1.839171 3.056032 3.004517 3.036549 3.904155 3.613327 2.117723 3.583213 3.166576 3.545800 3.722183 3.746511 3.170409 2.974030 2.127405 3.047038 3.073022 2.946403 3.192940 4.469220 3.865170 5.088193 3.461588 3.065558 3.196005 0.973098 0.000000 3.864639 5.198069 3.971434 3.188151 3.807602 3.308945 3.928314 2.525462 3.751153 2.189486 4.515110 3.929100 3.179281 3.284279 4.909302 2.485680 3.144193 2.245589 1.828242 2.183667 3.009379 3.655036 4.016306 3.575794 4.837868 3.261910 2.990132 3.331193 0.980830 1.539977 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6006,1.9376,-.141;.6677,3.2988,.1563;1.5188,1.5948,-1.1515;.8863,1.1879,1.0294;-.7632,1.612,-.6371;-.8535,.7455,-1.2324;-1.4784,1.5765,.09;1.0138,-3.0557,-1.7714;-2.8595,-1.7338,2.2924;2.0539,-1.7288,1.7426;-2.5907,1.4403,1.1659;-2.603,.4828,1.4012;-1.0697,-.4138,-2.0623;-1.914,-.8222,-1.753;-2.3231,1.9025,1.9709;-.3695,-1.0781,-1.8678;-2.4967,-1.2627,1.5322;-1.5302,-1.4603,1.5086;.8778,-2.1951,-1.3569;1.7626,-1.76,-1.2982;3.0311,-1.7131,1.7374;3.2733,-1.0686,2.4141;-3.3741,-1.5158,-1.0721;-3.1606,-1.4612,-.1153;-4.1139,-.9095,-1.2019;3.1496,-.7607,-.887;3.1982,-1.0057,.0623;2.7078,.1025,-.9038;.2118,-1.5272,1.2694;.3737,-.5726,1.1725;.3569,-1.8856,.368; 0.4941501 0.4028672 0.3218524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.27D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04313759932 -1013.04313760 1 1.009742962867e+03 -4.575996673045e+03 1.465328776818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8139 158.67 0.0303 0.000 61 62 0.65432 61 63 0.19358 -1012.75598386 2 Singlet-A 7.8758 157.42 0.0726 0.000 59 62 0.26402 59 63 0.12673 60 62 0.60323 61 62 -0.10140 3 Singlet-A 7.9119 156.71 0.0412 0.000 58 63 0.10166 59 62 0.59716 60 62 -0.26061 60 63 0.12303 4 Singlet-A 7.9951 155.07 0.0628 0.000 56 62 0.11751 58 62 0.64645 59 63 0.13398 5 Singlet-A 8.0618 153.79 0.0149 0.000 55 62 -0.15633 56 62 0.14408 57 62 0.63437 6 Singlet-A 8.1041 152.99 0.0701 0.000 54 62 0.21387 54 63 -0.10490 56 62 0.60529 57 62 -0.16880 7 Singlet-A 8.1565 152.01 0.0803 0.000 54 62 -0.21771 55 62 0.59385 56 62 0.15560 57 62 0.12252 8 Singlet-A 8.2013 151.18 0.0927 0.000 54 62 0.58612 54 63 -0.14562 55 62 0.25268 56 62 -0.15804 9 Singlet-A 8.6115 143.98 0.0209 0.000 61 62 -0.22984 61 63 0.64314 10 Singlet-A 8.6919 142.64 0.0166 0.000 59 62 -0.21758 59 63 0.23736 59 64 -0.10031 60 63 0.56069 61 65 0.13455 11 Singlet-A 8.7067 142.40 0.0160 0.000 58 62 -0.15497 59 63 0.52294 59 64 0.11295 59 65 0.13244 60 62 -0.18775 60 63 -0.18147 60 64 -0.19313 12 Singlet-A 8.7919 141.02 0.0070 0.000 58 63 0.35307 58 64 -0.10392 59 64 -0.10768 60 63 -0.22858 60 64 0.21466 60 65 0.13447 61 64 0.36867 61 65 0.17299 13 Singlet-A 8.8326 140.37 0.0014 0.000 58 63 -0.25938 60 63 0.10821 60 64 -0.24509 61 64 0.56000 14 Singlet-A 8.8640 139.87 0.0129 0.000 56 63 -0.13110 58 63 -0.36594 58 64 -0.13735 59 63 0.20153 60 64 0.44886 61 65 -0.11508 15 Singlet-A 8.8980 139.34 0.0053 0.000 57 63 0.46856 58 64 0.12883 59 63 0.15895 59 64 -0.25916 61 65 -0.32291 16 Singlet-A 8.9144 139.08 0.0082 0.000 55 63 -0.11227 56 63 0.18602 57 63 0.39181 57 64 0.11602 59 64 0.19951 60 65 -0.13040 61 65 0.39407 17 Singlet-A 8.9239 138.94 0.0253 0.000 56 63 0.17925 58 63 0.25059 59 64 0.41461 59 65 0.15774 60 63 0.11883 60 64 0.11401 61 65 -0.35309 18 Singlet-A 8.9491 138.54 0.0136 0.000 53 62 -0.12597 54 62 0.13388 54 63 0.23713 55 63 -0.21400 56 63 0.43162 57 63 -0.20922 59 64 -0.23906 19 Singlet-A 8.9650 138.30 0.0140 0.000 55 62 -0.12348 55 63 0.46141 55 64 -0.18591 56 63 0.29398 57 64 -0.18181 60 64 0.15362 60 65 -0.10931 20 Singlet-A 8.9804 138.06 0.0125 0.000 53 62 0.11285 57 63 0.12251 57 64 -0.11376 58 63 -0.13061 59 63 -0.14328 59 65 0.34434 60 64 -0.11961 60 65 0.46913 PT6894.900S Fri Sep 30 00:57:35 2022 -24.65618 -24.65510 -24.64828 -19.16093 -19.13659 -19.13475 -19.13221 -19.12960 -19.12809 -19.12695 -19.12645 -19.12119 -6.87187 -1.21083 -1.16837 -1.16412 -1.06222 -1.03316 -1.02863 -1.02215 -1.01837 -1.01479 -1.00950 -1.00437 -1.00035 -0.59634 -0.58003 -0.55140 -0.54991 -0.54484 -0.54044 -0.53747 -0.53438 -0.53348 -0.52918 -0.52562 -0.51088 -0.50144 -0.44530 -0.44062 -0.43526 -0.43115 -0.42347 -0.40990 -0.40900 -0.40092 -0.40044 -0.39792 -0.39399 -0.38830 -0.37857 -0.37624 -0.37030 -0.33734 -0.33479 -0.33354 -0.33145 -0.32916 -0.32477 -0.32369 -0.32128 -0.00517 0.02023 0.02394 0.03010 0.05578 0.06279 0.06660 0.07152 0.08809 0.10763 0.11297 0.11706 0.12273 0.12693 0.12980 0.13616 0.14421 0.15262 0.15553 0.16278 0.16546 0.17070 0.17382 0.18105 0.18798 0.19297 0.19884 0.20011 0.20424 0.20707 0.21574 0.22016 0.22837 0.23147 0.23842 0.24427 0.24935 0.25272 0.25773 0.26180 0.26373 0.26736 0.27312 0.27566 0.28184 0.28464 0.28687 0.29038 0.29520 0.29825 0.30278 0.30336 0.30408 0.32358 0.33177 0.33951 0.34437 0.34983 0.35889 0.37666 0.37909 0.38749 0.39693 0.42229 0.42674 0.43488 0.44978 0.46092 0.48211 0.48887 0.49777 0.50318 0.50503 0.52107 0.53024 0.53955 0.54889 0.55922 0.56250 0.56704 0.57383 0.58510 0.59010 0.59583 0.60594 0.60683 0.62281 0.63014 0.63407 0.65927 0.66320 0.67902 0.69764 0.70744 0.71836 0.78513 0.92599 0.93635 0.95054 0.95823 0.97775 0.98239 0.98700 0.99588 1.00956 1.01308 1.03022 1.03463 1.04869 1.05552 1.05978 1.07321 1.07654 1.08906 1.09128 1.09276 1.09850 1.11085 1.11154 1.11803 1.12834 1.14044 1.15441 1.18504 1.20468 1.22838 1.25873 1.26498 1.27877 1.28024 1.28988 1.30253 1.30325 1.31091 1.31753 1.32467 1.33407 1.35009 1.35183 1.36121 1.37821 1.37999 1.38454 1.39646 1.40410 1.40867 1.42337 1.43227 1.43330 1.45101 1.46254 1.46814 1.47482 1.48623 1.49651 1.50346 1.50750 1.52711 1.54423 1.56352 1.58550 1.59942 1.61122 1.62490 1.63208 1.64584 1.65491 1.66101 1.67231 1.67716 1.68778 1.72103 1.72532 1.73446 1.75810 1.78201 1.79306 1.82010 1.83427 1.85998 1.89979 1.97194 2.00757 2.01995 2.02993 2.03787 2.04638 2.05573 2.06996 2.11963 2.18167 2.19235 2.22446 2.23786 2.28062 2.29214 2.31533 2.32878 2.36101 2.36313 2.39798 2.42198 2.42900 2.43938 2.46514 2.51552 2.55770 2.57788 2.60697 2.60979 2.63888 2.69366 2.70764 2.71529 2.72352 2.73463 2.77070 2.77414 2.77993 2.82757 2.83925 2.85449 2.89127 2.92560 3.07689 3.08529 3.08858 3.09036 3.11268 3.11880 3.12299 3.13014 3.14253 3.15133 3.15589 3.15895 3.17786 3.18592 3.21032 3.22171 3.24022 3.28049 3.29039 3.29793 3.30216 3.31284 3.32736 3.33353 3.35072 3.38939 3.47469 3.63139 3.67473 3.69550 3.70563 3.71369 3.73786 3.75137 3.77585 3.78050 3.79618 3.80602 3.80970 3.82158 3.83087 3.84756 3.88173 3.89205 3.89867 3.91990 3.92753 3.93403 3.93800 3.94916 3.95120 3.95593 3.97003 3.97067 4.08497 4.23454 4.25001 4.38401 4.64396 4.64857 4.99680 5.00519 5.01196 5.02198 5.03021 5.03472 5.04529 5.10653 5.21204 5.36259 5.37293 5.39591 5.40102 5.43425 5.44715 5.47371 5.48978 5.57569 5.63875 5.65457 5.66866 5.68457 5.68942 5.69686 5.69866 5.74588 5.80349 6.30903 6.32570 6.35591 6.40418 6.44611 6.45305 6.48948 6.61131 6.65140 14.55428 49.87816 49.88248 49.88939 49.91196 49.92203 49.93477 49.95079 49.96567 49.98238 66.82617 66.83804 66.85252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.959396 -0.397802 -0.441833 -0.407868 -0.904110 0.578700 0.565824 0.357591 0.354736 0.365911 -0.741780 0.430365 -0.814994 0.435242 0.326815 0.431787 -0.745836 0.395621 -0.797073 0.412278 -0.690256 0.310549 -0.708649 0.398236 0.306886 -0.717348 0.396492 0.322344 -0.649509 0.290020 0.378266 -0.00000 -7.1942 -5.7438 6.2966 11.1533 -84.6250 -96.3239 -76.3156 -0.5163 -5.8642 5.0874 1.1298 -10.5690 9.4392 -0.5163 -5.8642 5.0874 -99.6573 -65.6990 61.2098 -16.3203 19.7908 47.4521 -16.4522 -5.7124 -6.6519 26.8525 -2094.4132 -1560.8045 -794.9836 147.9704 76.8282 -52.0644 89.2774 -58.3399 14.3727 -701.6565 -396.1448 -340.2142 -32.0986 -122.8879 5.3518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF119 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0431376 RMSD=1.797e-09 PG=C01 [X(B1F3H18O9)] 0 -0.2688478626 -1.8174522742 -0.8571061567 0 0.0749174014 -2.9176661077 -1.6427366399 0 -1.4613820446 -2.0553421804 -0.1479067921 0 0.7800803479 -1.5512591925 0.0607046155 0 -0.4908147157 -0.6387351354 -1.7364756401 0 -1.0969542526 0.13218313 -1.3469206619 0 0.3645344632 -0.2192528421 -2.1022251198 0 -2.1925222564 1.8435194196 2.4077323616 0 2.6376673716 2.9599754327 -0.5396819534 0 1.0952265003 -0.1763144305 2.9571332174 0 1.6372466113 0.4997545498 -2.6282726989 0 1.8227411277 1.2075066608 -1.9673246503 0 -1.920973115 1.2286480703 -0.9018408554 0 -1.465859377 2.0543079768 -1.1962279576 0 2.3921190889 -0.1014800328 -2.584433503 0 -1.9066582037 1.2570997097 0.0822155133 0 1.843387035 2.4434493187 -0.7233407357 0 1.6128563557 1.9681379193 0.1101067639 0 -1.7171859181 1.2414729011 1.8223757258 0 -1.8194896506 0.3334155227 2.1975248947 0 0.8910420227 -0.8213979374 3.6623647172 0 1.5346284418 -1.5311819383 3.5445007063 0 -0.5355510189 3.4581615265 -1.6863213128 0 0.3587779259 3.1849158228 -1.387280541 0 -0.4813209554 3.4928860306 -2.6494464313 0 -1.6521212505 -1.3606054221 2.6376093677 0 -0.7460583047 -1.300010922 3.0101963396 0 -1.5357610355 -1.7240544875 1.7459612265 0 1.019393318 0.9123414697 1.386532282 0 0.9383881246 0.0961648952 0.862877202 0 0.0908902918 1.1769857725 1.5593713057 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2688,-1.8175,-.8571;.0749,-2.9177,-1.6427;-1.4614,-2.0553,-.1479;.7801,-1.5513,.0607;-.4908,-.6387,-1.7365;-1.097,.1322,-1.3469;.3645,-.2193,-2.1022;-2.1925,1.8435,2.4077;2.6377,2.96,-.5397;1.0952,-.1763,2.9571;1.6372,.4998,-2.6283;1.8227,1.2075,-1.9673;-1.921,1.2286,-.9018;-1.4659,2.0543,-1.1962;2.3921,-.1015,-2.5844;-1.9067,1.2571,.0822;1.8434,2.4434,-.7233;1.6129,1.9681,.1101;-1.7172,1.2415,1.8224;-1.8195,.3334,2.1975;.891,-.8214,3.6624;1.5346,-1.5312,3.5445;-.5356,3.4582,-1.6863;.3588,3.1849,-1.3873;-.4813,3.4929,-2.6494;-1.6521,-1.3606,2.6376;-.7461,-1.3,3.0102;-1.5358,-1.7241,1.746;1.0194,.9123,1.3865;.9384,.0962,.8629;.0909,1.177,1.5594; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF119 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1087.9035013596 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0342073865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394941 0.000000 1.407726 2.310484 0.000000 1.418973 2.294784 2.306897 0.000000 1.487257 2.349972 2.339301 2.382799 0.000000 2.174111 3.280605 2.521053 2.887671 1.055212 0.000000 2.122672 2.752534 3.244157 2.573943 1.020471 1.682243 0.000000 5.269004 6.649547 4.718790 5.086200 5.121704 4.269234 5.579721 0.000000 5.601107 6.506234 6.489153 4.915519 4.916343 4.753466 4.209058 5.767535 0.000000 4.370635 5.451132 4.439399 3.221659 4.975874 4.840011 5.112031 3.897546 4.944002 0.000000 3.484204 3.884703 4.720406 3.488838 2.572957 3.041846 1.553542 6.467935 3.378719 5.652222 0.000000 3.841576 4.491914 4.974126 3.579222 2.968912 3.172671 2.044556 5.972267 2.402793 5.166674 0.985989 0.000000 3.465580 4.660947 3.400622 3.993754 2.495814 1.441991 2.959879 3.377141 4.889771 5.095396 4.021540 3.892441 0.000000 4.066739 5.224355 4.241252 4.429925 2.914629 1.962999 3.056182 3.682526 4.253260 5.365188 3.754551 3.482320 0.987677 0.000000 3.606794 3.766579 4.960213 3.420129 3.052701 3.709403 2.087461 7.051502 3.689690 5.691792 0.966042 1.555140 4.816962 4.632336 0.000000 3.607994 4.932623 3.350149 3.886632 2.984366 1.990851 3.479901 2.415292 4.892590 4.396719 4.525437 4.255760 0.984572 1.569797 5.237962 0.000000 4.757595 5.719644 5.611751 4.207499 3.996849 3.791624 3.343398 5.143160 0.965096 4.579170 2.729324 1.753704 3.959547 3.365437 3.200225 4.014871 0.000000 4.336704 5.413760 5.070099 3.616920 3.825060 3.582839 3.352223 4.446967 1.567228 3.601691 3.107325 2.222236 3.749511 3.345508 3.485845 3.590729 0.986762 0.000000 4.316750 5.702375 3.849213 4.139949 4.207682 3.414623 4.676513 0.964908 5.243788 3.347754 5.622334 5.185949 2.731858 3.136213 6.173320 1.750515 4.539064 3.814327 0.000000 4.044934 5.376422 3.366817 3.856911 4.264600 3.622933 4.854200 1.569635 5.852979 3.054898 5.938436 5.601415 3.227663 3.821529 6.387011 2.309832 5.138128 4.337122 0.987811 0.000000 4.771068 5.762335 4.644856 3.676543 5.575874 5.473060 5.819818 4.264300 5.916644 0.977331 6.471042 6.056230 5.739520 6.118055 6.464828 4.996473 5.549829 4.573955 3.800506 3.290339 0.000000 4.765356 5.564218 4.783795 3.564629 5.726045 5.798104 5.914033 5.154852 6.169906 1.540695 6.499105 6.161464 6.271188 6.658316 6.351628 5.621778 5.840162 4.903715 4.607345 4.067084 0.965344 0.000000 5.347039 6.405135 5.798500 5.466011 4.097448 3.390059 3.808741 4.702542 3.410614 6.118049 3.789524 3.271995 2.739623 1.753987 4.695626 3.138842 2.759768 3.172220 4.315197 5.147504 6.997016 7.519354 0.000000 5.069387 6.114519 5.684130 4.970464 3.932436 3.382301 3.478440 4.765564 2.441794 5.542035 3.222520 2.527803 3.043008 2.155012 4.045745 3.317845 1.787359 2.301180 4.288180 5.072153 6.467826 6.924353 0.981791 0.000000 5.608683 6.512914 6.164500 5.863399 4.231300 3.656488 3.846414 5.587815 3.803050 6.883478 3.667099 3.316165 3.202108 2.269508 4.602212 3.806876 3.196165 3.784913 5.156881 5.938525 7.767586 8.226195 0.965275 1.547150 0.000000 3.786184 4.871187 2.877176 3.548576 4.582832 4.291050 5.275947 3.257498 6.867670 3.008747 6.481543 6.314688 4.393657 5.137571 6.723913 3.667043 6.163229 5.303667 2.727572 1.758236 2.794378 3.317668 6.569903 6.395719 7.271871 0.000000 3.930840 4.994056 3.325031 3.330424 4.799305 4.599867 5.342126 3.512407 6.496054 2.157739 6.380567 6.136945 4.804017 5.428036 6.525681 4.056954 5.887106 4.965460 2.968694 2.116783 1.826059 2.353817 6.688931 6.377541 7.421152 0.981551 0.000000 2.896507 3.937292 1.924063 2.869333 3.794364 3.633743 4.547976 3.687392 6.676961 3.283981 5.843563 5.801903 3.984683 4.789299 6.067397 3.434078 5.906283 5.120752 2.972054 2.125463 3.221299 3.563599 6.295740 6.124089 6.902747 0.969882 1.549753 0.000000 3.761018 4.973677 4.161237 2.807921 3.799967 3.543916 3.725691 3.496619 3.243750 1.912514 4.082968 3.461336 3.739312 3.761811 4.322127 3.222092 2.734012 1.759593 2.790547 3.008674 2.863868 3.300470 4.282696 3.646237 5.020008 3.724040 3.263067 3.688982 0.000000 2.842128 4.013335 3.377805 1.839171 3.056032 3.004517 3.036549 3.904155 3.613327 2.117723 3.583213 3.166576 3.545800 3.722183 3.746511 3.170409 2.974030 2.127405 3.047038 3.073022 2.946403 3.192940 4.469220 3.865170 5.088193 3.461588 3.065558 3.196005 0.973098 0.000000 3.864639 5.198069 3.971434 3.188151 3.807602 3.308945 3.928314 2.525462 3.751153 2.189486 4.515110 3.929100 3.179281 3.284279 4.909302 2.485680 3.144193 2.245589 1.828242 2.183667 3.009379 3.655036 4.016306 3.575794 4.837868 3.261910 2.990132 3.331193 0.980830 1.539977 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6006,1.9376,-.141;.6677,3.2988,.1563;1.5188,1.5948,-1.1515;.8863,1.1879,1.0294;-.7632,1.612,-.6371;-.8535,.7455,-1.2324;-1.4784,1.5765,.09;1.0138,-3.0557,-1.7714;-2.8595,-1.7338,2.2924;2.0539,-1.7288,1.7426;-2.5907,1.4403,1.1659;-2.603,.4828,1.4012;-1.0697,-.4138,-2.0623;-1.914,-.8222,-1.753;-2.3231,1.9025,1.9709;-.3695,-1.0781,-1.8678;-2.4967,-1.2627,1.5322;-1.5302,-1.4603,1.5086;.8778,-2.1951,-1.3569;1.7626,-1.76,-1.2982;3.0311,-1.7131,1.7374;3.2733,-1.0686,2.4141;-3.3741,-1.5158,-1.0721;-3.1606,-1.4612,-.1153;-4.1139,-.9095,-1.2019;3.1496,-.7607,-.887;3.1982,-1.0057,.0623;2.7078,.1025,-.9038;.2118,-1.5272,1.2694;.3737,-.5726,1.1725;.3569,-1.8856,.368; 0.4941501 0.4028672 0.3218524 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.22D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05011850250 -1013.08953726576 -0.039418763267 -1013.08971570623 -0.000178440461 -1013.08987661717 -0.000160910941 -1013.08988721160 -0.000010594434 -1013.08988811723 -0.000000905632 -1013.08988815550 -0.000000038265 -1013.08988816727 -0.000000011772 -1013.08988816739 -0.000000000122 -1013.08988816737 0.000000000022 -1013.08988817 10 1.009614946166e+03 -4.576355931079e+03 1.465769300984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3368.900S Fri Sep 30 01:04:49 2022 -24.65400 -24.65292 -24.64634 -19.15879 -19.13622 -19.13447 -19.13182 -19.12925 -19.12778 -19.12657 -19.12628 -19.12089 -6.86127 -1.20680 -1.16511 -1.16084 -1.05992 -1.03209 -1.02763 -1.02104 -1.01720 -1.01359 -1.00830 -1.00323 -0.99913 -0.59278 -0.57773 -0.55029 -0.54789 -0.54320 -0.53915 -0.53626 -0.53306 -0.53236 -0.52771 -0.52360 -0.50791 -0.49867 -0.44465 -0.43992 -0.43470 -0.43022 -0.42217 -0.40957 -0.40882 -0.40043 -0.40009 -0.39729 -0.39364 -0.38810 -0.37791 -0.37592 -0.36971 -0.33729 -0.33497 -0.33364 -0.33144 -0.32920 -0.32493 -0.32380 -0.32143 -0.00564 0.01926 0.02325 0.02939 0.05410 0.06067 0.06477 0.07002 0.08651 0.10598 0.11099 0.11541 0.12109 0.12447 0.12822 0.13457 0.14213 0.15052 0.15244 0.16069 0.16361 0.16861 0.17123 0.17896 0.18484 0.18791 0.19439 0.19611 0.19839 0.20275 0.21161 0.21601 0.21981 0.22665 0.23447 0.23779 0.24047 0.24503 0.24927 0.25559 0.25998 0.26353 0.26721 0.27184 0.27629 0.27779 0.28066 0.28181 0.28778 0.29114 0.29240 0.29608 0.29956 0.30527 0.31950 0.32832 0.33275 0.33942 0.34834 0.36726 0.37107 0.37411 0.37888 0.39905 0.40819 0.41484 0.42092 0.43432 0.44355 0.45393 0.45887 0.47172 0.47761 0.48975 0.49087 0.50467 0.50870 0.51269 0.52133 0.53092 0.53106 0.54030 0.54546 0.54672 0.55694 0.55848 0.56293 0.57135 0.57545 0.58992 0.59435 0.59822 0.61050 0.61484 0.62521 0.63098 0.63760 0.64846 0.65080 0.66618 0.67029 0.68022 0.69421 0.70080 0.71133 0.71468 0.73068 0.73839 0.74857 0.75982 0.76570 0.77442 0.78126 0.78996 0.79575 0.80548 0.80839 0.82240 0.82494 0.84266 0.85133 0.86445 0.87111 0.87641 0.87862 0.89468 0.90720 0.91531 0.91769 0.93157 0.93545 0.94610 0.95086 0.96684 0.97132 0.97508 0.98027 0.98699 0.99448 1.00006 1.00661 1.01820 1.02648 1.03056 1.03575 1.03938 1.04437 1.04741 1.05494 1.06133 1.06583 1.07420 1.07960 1.08775 1.09390 1.09854 1.10233 1.11485 1.11811 1.12326 1.13665 1.14607 1.15198 1.15380 1.16116 1.16548 1.16988 1.17697 1.18833 1.20856 1.21533 1.23182 1.23378 1.24742 1.25515 1.26236 1.27056 1.27690 1.28340 1.28543 1.29335 1.29869 1.30503 1.30862 1.32538 1.32886 1.33667 1.33964 1.35052 1.35507 1.36360 1.36889 1.37366 1.37707 1.39450 1.39794 1.40576 1.41916 1.42281 1.43371 1.44136 1.44945 1.46001 1.47117 1.47631 1.49127 1.49470 1.50996 1.51315 1.52720 1.53544 1.54905 1.55387 1.56065 1.57151 1.57822 1.58934 1.59057 1.60911 1.61761 1.62855 1.63864 1.65903 1.66432 1.67351 1.67625 1.68187 1.69580 1.70764 1.71900 1.74279 1.74744 1.76265 1.78658 1.80456 1.81858 1.83412 1.85734 1.86673 1.87591 1.88165 1.90533 1.94176 1.95373 1.97830 2.00732 2.02772 2.04237 2.06195 2.08117 2.10612 2.12288 2.13747 2.16341 2.17363 2.20526 2.21423 2.23709 2.27111 2.29410 2.30404 2.31662 2.32977 2.34236 2.35994 2.38124 2.40846 2.42380 2.53366 2.59057 2.62990 2.65267 2.69852 2.70957 2.73628 2.74470 2.75639 2.77199 2.78486 2.79220 2.80662 2.82154 2.83008 2.84110 2.85494 2.88032 2.88756 2.91719 2.96623 2.97807 2.99496 3.06002 3.07904 3.08930 3.11484 3.14284 3.16008 3.18050 3.19733 3.20090 3.24224 3.25240 3.26611 3.28495 3.29203 3.30113 3.31407 3.32048 3.32702 3.33993 3.35848 3.36698 3.37643 3.38518 3.38994 3.39611 3.40670 3.42853 3.44040 3.44727 3.46267 3.47100 3.47438 3.49402 3.49997 3.50682 3.51028 3.52252 3.53096 3.53901 3.55055 3.56225 3.57472 3.59238 3.60461 3.61184 3.64701 3.69532 3.71940 3.76701 3.79322 3.80768 3.83810 3.84850 3.85691 3.87669 3.88241 3.95516 3.98192 4.03019 4.03635 4.04322 4.04839 4.06131 4.10691 4.11194 4.12567 4.15475 4.17326 4.17421 4.19043 4.20442 4.21490 4.22434 4.23644 4.25248 4.26872 4.29003 4.33236 4.34136 4.34942 4.36313 4.37098 4.38860 4.41192 4.42156 4.45570 4.63256 4.63413 4.64373 4.64705 4.65157 4.65368 4.66510 4.66914 4.67513 4.70350 4.71363 4.72121 4.73700 4.75607 4.76578 4.78704 4.80189 4.81098 4.82766 4.82925 4.84280 4.86327 4.87416 4.88538 4.89327 4.90316 4.92020 4.94382 4.95173 4.96111 4.99134 5.00553 5.02249 5.04264 5.04971 5.05279 5.05711 5.07356 5.08483 5.10731 5.13647 5.15329 5.15763 5.17147 5.17518 5.20550 5.21542 5.22480 5.23390 5.24327 5.25923 5.26490 5.28789 5.28938 5.29377 5.29870 5.31042 5.32535 5.32709 5.33691 5.34404 5.35748 5.36562 5.37811 5.38724 5.38967 5.40296 5.41900 5.42848 5.43166 5.45130 5.46018 5.46840 5.47298 5.47926 5.49909 5.51157 5.53913 5.54345 5.55944 5.57321 5.57846 5.58548 5.59042 5.60593 5.61208 5.61970 5.62395 5.63926 5.66011 5.66642 5.70135 5.70505 5.71013 5.73074 5.74609 5.75351 5.77299 5.79206 5.79895 5.82055 5.82416 5.83273 5.85413 5.89559 5.90164 5.93166 5.95316 5.97584 6.09264 6.38687 6.46188 6.47493 6.50569 6.55133 6.59067 6.64475 6.64742 6.64896 6.67315 6.68751 6.71628 6.73276 6.73691 6.77677 6.79645 6.86867 6.89824 6.91306 6.93948 6.94553 6.95329 6.96493 6.97204 6.97926 6.99484 7.00270 7.01615 7.02145 7.02871 7.03982 7.05293 7.08357 7.09967 7.10260 7.13619 7.14932 7.15150 7.17589 7.22647 7.35573 7.37035 7.39758 7.44509 7.46345 7.65974 8.03620 8.05470 14.36285 14.37371 14.37995 14.38328 14.38983 14.39463 14.39594 14.40166 14.40687 14.41661 14.42306 14.42879 14.43929 14.44370 14.44736 14.45068 14.45905 14.46293 14.46706 14.46885 14.48087 14.48959 14.49454 14.50182 14.51222 14.52989 14.59638 14.66954 14.67238 14.67658 14.68368 14.69125 14.69949 14.71502 14.76535 14.79683 14.93707 15.04291 15.04971 15.05455 15.06221 15.06999 15.07473 15.08138 15.08720 16.00697 19.34299 19.34607 19.35678 19.36222 19.38282 19.38833 19.40202 19.42983 19.44792 19.46328 19.50026 19.55511 19.58323 19.61335 19.63205 50.00988 50.01533 50.02669 50.04515 50.06108 50.07064 50.07642 50.10513 50.13341 66.98132 67.06413 67.07625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.212204 -0.489712 -0.393651 -0.455564 -1.210153 0.743829 0.666925 0.311999 0.314903 0.397695 -0.819724 0.497811 -0.980108 0.501678 0.298314 0.475300 -0.763841 0.459286 -0.770729 0.456956 -0.693442 0.280811 -0.763753 0.456420 0.285661 -0.790599 0.441057 0.331517 -0.732321 0.352971 0.378260 -0.00000 -7.1189 -5.8116 6.0056 10.9782 -83.3649 -95.0231 -75.6400 -0.9253 -5.7264 4.9908 1.3111 -10.3471 9.0360 -0.9253 -5.7264 4.9908 -96.1330 -65.9890 58.6954 -16.1228 17.7432 45.6502 -16.2858 -5.9562 -6.6425 26.0024 -2071.6379 -1548.6455 -791.6535 137.0840 75.6431 -53.3262 87.9269 -57.1053 14.2198 -690.4578 -392.2033 -337.4745 -31.1060 -119.2531 6.1644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF119 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0898882 RMSD=2.275e-09 Dipole=2.7705766,3.311332,-0.1181093 Quadrupole=8.5159566,-4.5755321,-3.9404245,-0.4542793,-4.0204598,-3.7597669 PG=C01 [X(B1F3H18O9)] 0 -0.2688478626 -1.8174522742 -0.8571061567 0 0.0749174014 -2.9176661077 -1.6427366399 0 -1.4613820446 -2.0553421804 -0.1479067921 0 0.7800803479 -1.5512591925 0.0607046155 0 -0.4908147157 -0.6387351354 -1.7364756401 0 -1.0969542526 0.13218313 -1.3469206619 0 0.3645344632 -0.2192528421 -2.1022251198 0 -2.1925222564 1.8435194196 2.4077323616 0 2.6376673716 2.9599754327 -0.5396819534 0 1.0952265003 -0.1763144305 2.9571332174 0 1.6372466113 0.4997545498 -2.6282726989 0 1.8227411277 1.2075066608 -1.9673246503 0 -1.920973115 1.2286480703 -0.9018408554 0 -1.465859377 2.0543079768 -1.1962279576 0 2.3921190889 -0.1014800328 -2.584433503 0 -1.9066582037 1.2570997097 0.0822155133 0 1.843387035 2.4434493187 -0.7233407357 0 1.6128563557 1.9681379193 0.1101067639 0 -1.7171859181 1.2414729011 1.8223757258 0 -1.8194896506 0.3334155227 2.1975248947 0 0.8910420227 -0.8213979374 3.6623647172 0 1.5346284418 -1.5311819383 3.5445007063 0 -0.5355510189 3.4581615265 -1.6863213128 0 0.3587779259 3.1849158228 -1.387280541 0 -0.4813209554 3.4928860306 -2.6494464313 0 -1.6521212505 -1.3606054221 2.6376093677 0 -0.7460583047 -1.300010922 3.0101963396 0 -1.5357610355 -1.7240544875 1.7459612265 0 1.019393318 0.9123414697 1.386532282 0 0.9383881246 0.0961648952 0.862877202 0 0.0908902918 1.1769857725 1.5593713057