Gaussian 16 GINC-CIBELES2-327 LAMSABHI Optimization 6Agua-BF3 CONF111 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0152,.4869,-.0994;-.0424,.753,.7643;1.12,1.4964,-1.059;2.1997,.3715,.6108;.7808,-.8024,-.8357;.7594,-1.6495,-.2417;-.0683,-.82,-1.4424;-2.4492,1.6559,-1.0586;-1.5146,3.3992,-.1535;.4114,-1.0715,3.0624;-1.2697,-.8627,-2.2668;-1.6505,-1.7442,-2.1763;.7144,-2.862,.6188;-.1943,-3.183,.6077;-1.9236,-.2488,-1.8316;.8523,-2.5147,1.534;-1.5028,3.1288,-1.0771;-.6134,2.779,-1.2028;-2.9304,.7973,-1.0409;-2.8683,.509,-.1237;1.0963,-1.7485,3.0455;1.9094,-1.2496,2.91; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212321/Gau-30552.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212321/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF111 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 19 21 18 20 22 1.3911 1.3968 1.3858 1.5031 1.0348 1.0437 1.4875 1.4577 1.7509 0.9844 0.9624 0.9632 0.9645 0.9969 0.9638 0.9885 1.6533 1.7121 0.964 0.9635 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 16 22 22 110.1982 110.336 110.4656 110.3718 107.1643 108.2364 115.0984 115.2205 107.6381 107.4066 106.0022 105.2409 107.0595 104.1834 105.0162 102.6805 101.2317 103.7892 104.2162 104.2832 103.0999 103.2177 103.8071 103.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 15 16 6 7 8 15 16 13 11 19 19 21 13 11 19 19 21 12 9 1 1 1 12 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.73 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2059 176.5603 176.2885 173.9601 180.6057 181.2913 180.5055 180.3302 179.8226 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 20 -64.6064 61.584 175.3289 -58.4807 56.2921 -177.5175 -141.3004 -29.4364 -11.8338 100.0302 111.3535 0.5467 -18.3711 -129.1779 59.9595 -48.1839 173.0664 64.9229 53.0905 -53.979 -58.2758 -165.3453 -128.7884 -21.8194 -22.0457 84.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 667.5790545669 22 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= 292 RedAO= T EigKep= 2.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 43 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00124 0.00281 0.00419 0.00461 0.00853 0.01049 0.01418 0.01618 0.01767 0.02349 0.02618 0.03091 0.03161 0.03670 0.04199 0.04507 0.04686 0.05495 0.05674 0.06362 0.06500 0.07045 0.07116 0.07982 0.08618 0.09029 0.10348 0.10521 0.11668 0.11766 0.12053 0.12398 0.12731 0.13675 0.14730 0.15120 0.15893 0.17153 0.24265 0.25235 0.26635 0.31435 0.38532 0.41145 0.42329 0.46914 0.47941 0.49709 0.49970 0.50857 0.54557 0.54730 0.54821 0.54905 0.55125 0.56638 0.62137 0.73768 1.66953 -3.95055336e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64282 2.66291 2.65967 2.82680 1.93602 1.95168 2.91688 2.84775 3.36024 1.86007 1.82481 1.82480 1.82541 1.87390 1.82579 1.86436 3.25067 3.34090 1.83599 1.82451 1.83536 1.92313 1.92419 1.93678 1.92046 1.87488 1.88343 2.00434 2.00117 1.90061 1.93669 1.86725 1.84930 1.91689 1.78846 1.84275 1.94839 1.74906 1.83293 1.78886 1.83140 1.86122 1.95315 1.83407 1.66544 3.18393 3.12021 3.06982 3.05844 2.92718 3.11552 3.11968 3.25082 3.08722 3.23917 -1.13467 1.08616 3.04532 -1.01703 0.97526 -3.08710 -2.48585 -0.47135 -0.20637 1.80813 1.53374 -0.41956 -0.75485 -2.70815 1.05462 -0.85190 3.12824 1.22172 1.90770 0.03924 -0.06663 -1.93510 -2.60953 -0.68568 -0.67721 1.24665 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00001 0.00003 -0.00011 -0.00000 0.00006 0.00000 -0.00018 -0.00016 0.00001 -0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00001 -0.00029 0.00012 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00005 -0.00002 0.00002 0.00002 0.00005 0.00007 0.00003 -0.00005 -0.00009 0.00000 -0.00008 0.00007 -0.00006 -0.00020 -0.00016 -0.00000 0.00007 -0.00001 0.00012 -0.00039 -0.00002 -0.00022 -0.00009 -0.00008 -0.00013 0.00003 -0.00015 -0.00005 -0.00007 0.00007 -0.00014 -0.00023 -0.00028 -0.00013 -0.00029 -0.00015 -0.00029 -0.00014 0.00009 0.00003 0.00026 0.00020 -0.00045 -0.00039 -0.00062 -0.00056 0.00033 0.00027 0.00026 0.00021 -0.00016 0.00007 -0.00002 0.00021 0.00013 0.00026 -0.00004 0.00008 0.00004 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00012 0.00003 0.00008 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00025 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00007 0.00003 0.00012 0.00001 0.00011 0.00001 -0.00013 0.00003 -0.00001 0.00002 -0.00016 -0.00001 -0.00007 0.00001 0.00005 0.00010 -0.00001 0.00020 0.00016 -0.00015 -0.00001 -0.00004 0.00005 0.00010 -0.00011 -0.00048 0.00019 -0.00020 -0.00020 0.00005 -0.00015 0.00011 -0.00017 0.00008 -0.00004 0.00007 0.00021 0.00031 0.00022 0.00030 0.00002 0.00010 0.00006 0.00006 0.00008 0.00008 0.00035 0.00024 0.00050 0.00039 0.00003 0.00008 -0.00009 -0.00004 0.00006 0.00002 0.00001 -0.00013 -0.00003 0.00004 0.00012 -0.00015 -0.00008 0.00002 0.00001 0.00001 0.00000 0.00005 0.00001 0.00002 -0.00031 -0.00013 -0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00003 0.00001 -0.00000 0.00004 0.00011 0.00010 0.00015 -0.00004 0.00002 0.00002 -0.00022 0.00010 -0.00008 -0.00018 -0.00031 -0.00001 0.00000 -0.00001 0.00018 -0.00030 -0.00003 -0.00002 0.00007 -0.00022 -0.00014 -0.00000 -0.00010 0.00004 -0.00018 -0.00041 0.00005 -0.00042 -0.00049 -0.00008 -0.00044 -0.00004 -0.00047 -0.00006 0.00005 0.00010 0.00047 0.00052 -0.00023 -0.00010 -0.00059 -0.00046 0.00038 0.00034 0.00034 0.00030 0.00019 0.00031 0.00048 0.00060 0.00017 0.00034 -0.00013 0.00004 2.64288 2.66293 2.65967 2.82667 1.93599 1.95172 2.91700 2.84760 3.36015 1.86009 1.82481 1.82480 1.82541 1.87395 1.82580 1.86438 3.25037 3.34077 1.83598 1.82451 1.83536 1.92308 1.92417 1.93680 1.92046 1.87487 1.88347 2.00445 2.00127 1.90076 1.93666 1.86727 1.84932 1.91667 1.78856 1.84268 1.94822 1.74875 1.83292 1.78886 1.83139 1.86140 1.95286 1.83404 1.66542 3.18400 3.11998 3.06968 3.05843 2.92708 3.11557 3.11950 3.25041 3.08727 3.23874 -1.13515 1.08608 3.04488 -1.01707 0.97479 -3.08716 -2.48580 -0.47125 -0.20590 1.80865 1.53351 -0.41965 -0.75544 -2.70860 1.05500 -0.85156 3.12858 1.22202 1.90789 0.03955 -0.06616 -1.93450 -2.60937 -0.68534 -0.67733 1.24669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001513 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.924791e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 19 21 18 20 22 1.3985 1.4092 1.4074 1.4959 1.0245 1.0328 1.5435 1.507 1.7782 0.9843 0.9656 0.9656 0.966 0.9916 0.9662 0.9866 1.7202 1.7679 0.9716 0.9655 0.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 16 22 22 110.1872 110.248 110.9692 110.0342 107.4226 107.9128 114.8401 114.6586 108.8971 110.9644 106.9853 105.9572 109.8294 102.4714 105.582 111.6348 100.2139 105.0194 102.494 104.9314 106.6401 111.9075 105.0845 95.4227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 8 15 16 6 7 8 15 13 11 19 19 21 13 11 19 19 12 9 1 1 1 12 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 182.4256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7748 175.8877 175.2356 167.7149 178.5062 178.7444 186.2582 176.8844 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 14 14 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 -65.0116 62.2324 174.4842 -58.2718 55.8784 -176.8776 -142.4286 -27.0063 -11.8242 103.5981 87.8769 -24.0389 -43.2496 -155.1654 60.4253 -48.8102 179.2348 69.9993 109.3033 2.2483 -3.8179 -110.8728 -149.5153 -39.2865 -38.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0207512013 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0152,.4868,-.0994;-.0424,.7529,.7643;1.12,1.4964,-1.059;2.1996,.3715,.6108;.7808,-.8024,-.8357;.7594,-1.6495,-.2417;-.0683,-.82,-1.4424;-2.4492,1.6559,-1.0586;-1.5146,3.3992,-.1535;.4114,-1.0715,3.0624;-1.2697,-.8627,-2.2668;-1.6505,-1.7442,-2.1763;.7144,-2.8619,.6188;-.1943,-3.183,.6077;-1.9236,-.2488,-1.8315;.8523,-2.5147,1.534;-1.5028,3.1288,-1.0771;-.6134,2.779,-1.2028;-2.9304,.7973,-1.0408;-2.8683,.509,-.1237;1.0963,-1.7485,3.0455;1.9094,-1.2496,2.91; 0.000000 1.391138 0.000000 1.396782 2.286494 0.000000 1.385832 2.279423 2.284558 0.000000 1.503076 2.378383 2.334394 2.341682 0.000000 2.156307 2.725179 3.270276 2.624038 1.034831 0.000000 2.164597 2.710045 2.631487 3.283097 1.043708 1.677715 0.000000 3.780040 3.151323 3.572698 5.103722 4.065158 4.678415 3.456293 0.000000 3.858060 3.164244 3.373604 4.852499 4.836053 5.537858 4.642676 2.175220 0.000000 3.576276 2.969096 4.907300 3.360132 3.924798 3.372294 4.537229 5.709936 5.834221 0.000000 3.426325 3.647454 3.568593 4.673331 2.501239 2.972717 1.457688 3.032163 4.763317 5.591895 0.000000 4.049326 4.179548 4.407432 5.202651 2.931796 3.091773 1.973875 3.667069 5.528462 5.669864 0.964461 0.000000 3.438119 3.696133 4.687719 3.558243 2.522259 1.487466 3.005129 5.764795 6.690805 3.044477 4.032407 3.828171 0.000000 3.928187 3.941984 5.138300 4.285481 2.949859 1.995666 3.130947 5.592497 6.756325 3.294031 3.847484 3.455669 0.963824 0.000000 3.489707 3.358696 3.592480 4.832257 2.934574 3.418707 1.979836 2.121723 4.036208 5.484446 0.996858 1.558650 4.448777 4.189263 0.000000 3.421045 3.474206 4.783713 3.316278 2.924472 1.977459 3.546595 5.917304 6.589647 2.147836 4.655919 4.541339 0.988537 1.549153 4.915910 0.000000 3.778449 3.341959 3.089356 4.915317 4.552777 5.352379 4.217181 1.750864 0.962425 6.200186 4.171554 4.997608 6.609238 6.662619 3.486381 6.649338 0.000000 3.020561 2.881053 2.161042 4.122894 3.860664 4.734935 3.647900 2.156934 1.515872 5.836784 3.850276 4.741543 6.074665 6.244929 3.358518 6.136863 0.964016 0.000000 4.068240 3.406046 4.110284 5.406160 4.046499 4.498884 3.311902 0.984375 3.092146 5.612150 2.648834 3.063728 5.424904 5.103654 1.653291 5.648694 2.734080 3.053163 0.000000 3.883680 2.972201 4.213826 5.122762 3.942429 4.222916 3.368300 1.537927 3.191691 4.837862 3.004950 3.282181 4.974977 4.616925 2.093722 5.072763 3.104443 3.376763 0.963460 0.000000 3.859226 3.571782 5.232266 3.411686 4.007312 3.305944 4.728613 6.403405 6.599174 0.963209 5.882419 5.900177 2.697152 3.109047 5.929102 1.712099 6.894921 6.439665 6.276445 5.554987 0.000000 3.587677 3.524755 4.890474 2.828202 3.937555 3.378766 4.799954 6.571840 6.536102 1.516299 6.087342 6.228022 3.045881 3.669342 6.178665 2.147418 6.834599 6.285667 6.574438 5.926440 0.963539 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2554,-.9049,-.5489;.014,-.7936,.8114;.8562,-1.4194,-1.2202;-1.3613,-1.7141,-.7562;-.5441,.4466,-1.1398;-1.3971,.9096,-.7807;.2384,1.1346,-1.0796;2.8946,.4657,1.0282;2.9995,-1.6796,1.3721;-2.6533,-.4089,2.0576;1.3156,2.1107,-.9705;.9121,2.9656,-.7795;-2.6158,1.5769,-.2498;-2.3207,2.3355,.2664;1.8221,1.8699,-.1463;-2.9719,.9377,.415;3.3279,-1.1803,.6177;2.6915,-1.3734,-.0803;2.6001,1.3833,1.2289;1.8798,1.2694,1.8586;-3.4463,-.2736,1.528;-3.4961,-1.066,.982; 1.0424262 0.5562986 0.4826962 -24.64723 -24.64438 -24.64287 -19.15217 -19.14223 -19.13745 -19.13730 -19.13532 -19.12769 -6.86009 -1.20679 -1.16149 -1.15914 -1.05691 -1.03700 -1.03253 -1.02514 -1.01715 -1.00773 -0.58718 -0.57463 -0.54568 -0.54355 -0.54170 -0.53946 -0.53440 -0.53114 -0.50810 -0.49900 -0.44325 -0.42907 -0.42709 -0.42132 -0.41350 -0.40672 -0.40652 -0.40057 -0.39008 -0.38606 -0.37180 -0.36445 -0.33898 -0.33430 -0.33235 -0.33190 -0.32569 -0.00855 0.01438 0.02396 0.03037 0.06969 0.07750 0.08186 0.08980 0.09985 0.12950 0.13085 0.13521 0.13758 0.14644 0.15308 0.15667 0.16255 0.16689 0.17017 0.17955 0.18741 0.18774 0.19545 0.20066 0.21819 0.22053 0.22928 0.23644 0.24022 0.24136 0.25253 0.26425 0.26673 0.27818 0.28434 0.28721 0.29310 0.29791 0.29943 0.30611 0.31993 0.32507 0.33017 0.34376 0.36285 0.36616 0.37065 0.38312 0.38968 0.42851 0.43019 0.44870 0.46404 0.48656 0.49606 0.50463 0.51204 0.52429 0.52956 0.53259 0.54723 0.56355 0.57452 0.57848 0.58992 0.60779 0.62890 0.64362 0.65770 0.68414 0.69286 0.76699 0.91839 0.93716 0.94487 0.94728 0.95647 0.97120 0.98164 0.98683 0.99276 1.00355 1.01461 1.02849 1.03134 1.05494 1.06732 1.08562 1.08888 1.11105 1.12688 1.16189 1.20478 1.21276 1.23450 1.27373 1.28994 1.29895 1.30487 1.31546 1.32939 1.33738 1.34657 1.36769 1.37100 1.38076 1.38157 1.40253 1.40890 1.41351 1.42793 1.44086 1.45909 1.47147 1.49160 1.49531 1.51551 1.53534 1.55797 1.59103 1.61350 1.62463 1.63089 1.65062 1.65842 1.67805 1.69036 1.70835 1.73047 1.74421 1.78023 1.84580 1.85402 1.97102 1.98803 1.99706 2.01016 2.01498 2.02836 2.04320 2.05380 2.07960 2.12033 2.13908 2.27505 2.30093 2.32623 2.34571 2.36012 2.39375 2.42294 2.45681 2.59956 2.62124 2.63530 2.64291 2.65558 2.66532 2.70896 2.75578 2.78580 2.82233 2.84596 2.89632 3.08155 3.08326 3.10114 3.10936 3.12414 3.13675 3.14062 3.15713 3.17105 3.20376 3.23840 3.27138 3.29588 3.30225 3.31962 3.32186 3.33958 3.46632 3.59886 3.63936 3.68387 3.69487 3.71608 3.77598 3.79409 3.80242 3.80662 3.81161 3.83500 3.83798 3.87037 3.88327 3.90106 3.91386 3.91702 3.92146 3.92901 3.97040 3.98084 4.10159 4.26380 4.27954 4.39917 4.64747 4.65884 4.98626 4.98848 4.99878 5.00859 5.01871 5.11044 5.34252 5.38107 5.38879 5.39181 5.41493 5.58926 5.59626 5.60921 5.65330 5.66449 5.68006 5.82511 6.31130 6.32267 6.35346 6.38953 6.41695 6.45446 6.47352 6.58494 6.61132 14.57398 49.87943 49.88950 49.89787 49.91292 49.93461 49.96495 66.83230 66.83313 66.85514 1-A. -2.5676 4.3380 5.9266 7.7804 -80.8996 -52.3133 -62.7114 -5.0072 -0.3648 -3.9998 -15.5915 12.9948 2.5967 -5.0072 -0.3648 -3.9998 -37.8557 38.9596 27.0764 -13.1843 -32.1596 -1.0693 7.4138 -6.4263 15.7905 -10.0214 -2147.2142 -567.5470 -399.1594 44.4349 21.2690 -45.6153 -26.8824 25.1557 -1.1513 -415.5167 -390.2315 -190.6038 -24.4965 -17.0151 -24.0713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7025,.4419,.2072;-.4667,.6058,.9568;.8752,1.5318,-.6691;1.8161,.328,1.0604;.6339,-.7975,-.6276;.5974,-1.6727,-.0964;-.1219,-.8016,-1.3315;-2.4851,1.7935,-1.3264;-1.5299,3.7844,-.6302;1.4042,-1.7654,3.6386;-1.2097,-.7669,-2.3737;-1.6195,-1.6358,-2.4747;.6157,-2.9838,.7181;-.2862,-3.2319,.9601;-1.9214,-.1681,-2.0298;1.0488,-2.7056,1.5598;-1.3401,3.1539,-1.3366;-.5289,2.6985,-1.0564;-3.0321,.9775,-1.3871;-3.1965,.7195,-.4713;1.9396,-1.8776,2.8429;1.9355,-1.0077,2.4108; 0.000000 1.398519 0.000000 1.409152 2.302545 0.000000 1.407435 2.301986 2.307695 0.000000 1.495876 2.385545 2.342145 2.348105 0.000000 2.138885 2.726359 3.267176 2.612762 1.024498 0.000000 2.143222 2.708467 2.622537 3.279123 1.032784 1.673799 0.000000 3.786812 3.270743 3.433939 5.132715 4.114587 4.798895 3.509911 0.000000 4.105766 3.708433 3.295422 5.099037 5.067091 5.881337 4.848222 2.315269 0.000000 4.139921 4.039188 5.450495 3.346568 4.441945 3.822289 5.287693 7.241858 7.591583 0.000000 3.432060 3.678131 3.540701 4.706103 2.539463 3.045066 1.506964 3.046139 4.884247 6.631608 0.000000 4.111086 4.257777 4.417826 5.306265 3.031873 3.251478 2.060502 3.718581 5.726064 6.821473 0.965964 0.000000 3.464611 3.756761 4.730986 3.539226 2.567315 1.543547 3.083290 6.051229 7.226964 3.261209 4.219753 4.123983 0.000000 3.878297 3.841951 5.166846 4.135586 3.048569 2.080334 3.344350 5.942929 7.300973 3.490406 4.247786 4.015360 0.966166 0.000000 3.501630 3.410978 3.544342 4.874866 2.981934 3.513697 2.031585 2.158818 4.211197 6.763280 0.991626 1.563037 4.681409 4.582571 0.000000 3.443284 3.691331 4.791049 3.168806 2.932207 2.003395 3.654483 6.407907 7.318891 2.309104 4.932790 4.953949 0.986579 1.555284 5.305303 0.000000 3.729741 3.537756 2.825625 4.867526 4.473593 5.346828 4.138867 1.778162 0.965648 7.515597 4.057726 4.930965 6.761525 6.867657 3.443040 6.959215 0.000000 2.864522 2.904519 1.866170 3.949539 3.709166 4.614950 3.534401 2.172206 1.537096 6.760652 3.769295 4.689004 6.061928 6.268565 3.332289 6.207920 0.971563 0.000000 4.095872 3.494743 4.011193 5.469640 4.143298 4.675725 3.411398 0.984308 3.272318 7.243076 2.708733 3.163451 5.781825 5.546906 1.720183 6.237251 2.757265 3.055689 0.000000 3.967328 3.082867 4.156586 5.255976 4.122801 4.500720 3.536496 1.546210 3.492266 6.650784 3.126603 3.470999 5.446232 5.111997 2.200542 5.820620 3.181403 3.372601 0.965491 0.000000 3.722466 3.938857 5.009059 2.838513 3.862063 3.237718 4.778334 7.101967 7.493820 0.965641 6.193938 6.403302 2.736974 3.214585 6.447669 1.767928 7.317134 6.499076 7.124727 6.641393 0.000000 2.911597 3.238559 4.130298 1.903207 3.312139 2.918718 4.275503 6.430846 6.649909 1.537495 5.730822 6.074594 2.917503 3.462333 5.941357 2.096041 6.487855 5.641890 6.560666 6.134121 0.971228 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3037,-.7671,-.3054;.0283,-.6741,1.05;.7528,-1.3599,-1.0252;-1.4808,-1.5212,-.468;-.5407,.5882,-.8927;-1.3488,1.0879,-.5095;.2797,1.2152,-.8744;3.171,.2079,.8419;3.4417,-2.089,.7349;-3.9712,-.7075,1.6141;1.5017,2.0971,-.8679;1.2647,3.0146,-.6802;-2.6111,1.7959,.0272;-2.3909,2.3017,.8203;2.0683,1.8014,-.1097;-3.1628,1.04,.3395;3.3542,-1.3871,.0775;2.465,-1.502,-.2967;3.0202,1.1287,1.1554;2.4389,1.0389,1.921;-3.8896,-.538,.667;-3.1179,-1.0551,.3833; 1.2113503 0.5242029 0.4347473 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -1.01018767e+00 1.70669435e+00 2.33168946e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000911794 -0.006157011 -0.005133193 -0.007540410 0.001510050 0.005996464 -0.002083539 0.007724910 -0.006504835 0.008690401 -0.002288427 0.005598295 0.000648311 -0.001296712 -0.000722910 0.000133689 0.003864394 -0.001813715 0.002951545 0.000804251 0.002883206 0.000010912 0.001031663 -0.000207681 -0.000591228 0.002082020 0.003740079 -0.003217862 0.002188440 0.000567996 -0.001444139 0.000458703 -0.002341443 -0.000735919 -0.002202638 -0.000883345 0.001630794 -0.002115854 0.000496862 -0.002402488 -0.001832141 -0.000373239 0.000201384 -0.000155502 -0.000544558 0.000115623 -0.000076210 0.000791285 -0.002469927 0.000796716 -0.002603628 0.005552887 -0.002856232 -0.001019902 -0.001514504 0.000329196 -0.001041394 -0.000804064 -0.000869928 0.002415540 0.000188368 -0.002457643 0.000794460 0.003591957 0.001517955 -0.000094344 0.008690401 0.002939287 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588202990321 -783.588204151808 -0.000001161487 -783.588204145772 0.000000006037 -783.588204169003 -0.000000023232 -783.588204169406 -0.000000000402 -783.588204169413 -0.000000000007 -783.588204169 6 7.810544921010e+02 -3.186998771361e+03 9.583302342818e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT35333.600S Fri Sep 30 03:10:39 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 B F F F O H H H H H O H O H H H O H O H O H 0.905240 -0.386844 -0.429542 -0.413419 -0.913915 0.582350 0.581227 0.430940 0.301070 0.301310 -0.776379 0.327511 -0.753631 0.325006 0.471622 0.441956 -0.619819 0.323509 -0.730953 0.307064 -0.577350 0.303048 -0.00000 -24.65768 -24.65723 -24.64919 -19.16668 -19.13792 -19.13651 -19.13513 -19.13301 -19.12670 -6.87432 -1.21270 -1.17098 -1.16505 -1.06674 -1.03105 -1.02750 -1.02096 -1.01565 -1.00692 -0.59869 -0.58606 -0.55153 -0.54567 -0.54126 -0.53902 -0.53364 -0.53193 -0.50980 -0.50498 -0.44202 -0.43296 -0.43189 -0.42054 -0.41409 -0.40941 -0.40570 -0.40536 -0.39337 -0.38881 -0.38026 -0.37108 -0.33981 -0.33710 -0.32992 -0.32957 -0.32545 -0.00611 0.01466 0.02468 0.03365 0.06656 0.07611 0.08154 0.09934 0.10660 0.12460 0.12967 0.13444 0.14190 0.14871 0.15498 0.16009 0.16216 0.16709 0.16847 0.17299 0.18457 0.18719 0.20058 0.20283 0.21128 0.21875 0.22476 0.23135 0.23947 0.24710 0.25346 0.26271 0.26481 0.27337 0.27402 0.28002 0.29021 0.29378 0.29697 0.30567 0.31160 0.32336 0.33074 0.33949 0.34694 0.36106 0.36673 0.38021 0.39202 0.42292 0.43013 0.44872 0.46702 0.47617 0.49910 0.50287 0.50952 0.51867 0.52260 0.52999 0.54177 0.55366 0.56949 0.58248 0.58832 0.59602 0.62263 0.64124 0.65531 0.67090 0.69139 0.76042 0.91998 0.93698 0.94423 0.95933 0.97132 0.97963 0.98907 0.99349 1.00065 1.00695 1.01615 1.02674 1.04067 1.07266 1.08042 1.08558 1.09467 1.09745 1.11995 1.15376 1.21503 1.23140 1.25150 1.25616 1.27089 1.28022 1.29998 1.31661 1.32088 1.32862 1.34501 1.34822 1.35308 1.37451 1.37944 1.38960 1.39328 1.40644 1.42430 1.43155 1.44192 1.45381 1.46731 1.48106 1.50056 1.52596 1.54259 1.56928 1.58975 1.61448 1.61550 1.62817 1.63714 1.66446 1.68630 1.69880 1.73993 1.76104 1.77432 1.83742 1.85511 1.94774 1.98238 2.00587 2.01251 2.01656 2.02918 2.04423 2.05590 2.08659 2.19519 2.21142 2.27369 2.27785 2.31149 2.34106 2.36812 2.38524 2.39634 2.42791 2.59245 2.59567 2.59955 2.63101 2.63874 2.67856 2.69673 2.73815 2.74177 2.78687 2.82927 2.87210 3.07969 3.08528 3.09084 3.10644 3.11556 3.13673 3.15224 3.15903 3.16670 3.19525 3.22435 3.25420 3.29039 3.29695 3.30868 3.32192 3.33062 3.45217 3.61991 3.66182 3.68781 3.69352 3.72281 3.76414 3.77262 3.79534 3.80168 3.81327 3.82634 3.83605 3.87895 3.88243 3.89558 3.90414 3.90450 3.90754 3.91711 3.95643 3.96167 4.08135 4.23497 4.25285 4.37571 4.64078 4.64871 4.97471 4.99280 4.99772 4.99983 5.01670 5.08265 5.34317 5.36640 5.37869 5.39673 5.41359 5.54159 5.60933 5.63117 5.65131 5.65292 5.67412 5.76922 6.29753 6.32429 6.34893 6.39858 6.42511 6.47010 6.47541 6.56989 6.67544 14.53759 49.86891 49.87587 49.88430 49.90443 49.92571 49.95069 66.81938 66.83334 66.84276 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 B F F F O H H H H H O H O H H H O H O H O H 0.924077 -0.372973 -0.427568 -0.420413 -0.896219 0.597899 0.585499 0.413912 0.321933 0.319873 -0.766522 0.331897 -0.744764 0.327043 0.450887 0.432888 -0.682167 0.339990 -0.709672 0.305168 -0.654227 0.323460 -0.00000 -7.63501216e-01 1.47779890e+00 2.69161878e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9406 3.7562 6.8414 8.0424 -77.3588 -50.3381 -58.8968 -7.0488 -5.5009 -1.2338 -15.1609 11.8598 3.3011 -7.0488 -5.5009 -1.2338 -29.9117 27.8565 26.2408 13.0060 -30.5552 56.9889 -17.2802 -1.4504 19.9314 -15.3858 -2427.1485 -545.0704 -249.9931 -85.3510 -110.4610 -24.9213 -11.6503 -14.6488 11.0706 -438.2244 -299.5671 -157.6800 -48.7549 -12.3973 -9.0724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5882042 6.715E-9 8.495E-6 -7.0062607,6.440938,0.5653228,7.2918292,-5.643946,4.4690187 C01 [X(B1F3H12O6)] -2.1041035 -1.5636136 1.7718624 0.000023193 -0.000011934 -0.000008438 -0.000014712 0.000000429 0.000004904 -0.000001687 0.000001972 0.000002024 -0.000004256 0.000001389 -0.000002297 -0.000017913 -0.000002534 0.000021719 0.000003407 0.000014943 -0.000016446 0.000006397 -0.000001946 -0.000007444 0.000006118 -0.000004213 -0.000000299 -0.000004283 -0.000001630 0.000004437 -0.000006188 -0.000003963 -0.000000523 0.000002371 0.000003322 0.000009340 0.000005950 -0.000001356 -0.000001487 0.000009564 -0.000014860 0.000003505 -0.000001617 0.000010092 -0.000007076 -0.000005464 0.000013495 -0.000006639 0.000006540 -0.000000858 0.000015766 0.000002228 0.000017106 -0.000006030 -0.000005879 -0.000009984 0.000004278 0.000001963 -0.000013210 -0.000000150 -0.000004178 0.000001507 0.000000967 0.000000080 -0.000006114 -0.000014079 -0.000001635 0.000008347 0.000003967 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7025,.4419,.2072;-.4667,.6058,.9568;.8752,1.5318,-.6691;1.8161,.328,1.0604;.6339,-.7975,-.6276;.5974,-1.6727,-.0964;-.1219,-.8016,-1.3315;-2.4851,1.7935,-1.3264;-1.5299,3.7844,-.6302;1.4042,-1.7654,3.6386;-1.2097,-.7669,-2.3737;-1.6195,-1.6358,-2.4747;.6157,-2.9838,.7182;-.2862,-3.2319,.9601;-1.9214,-.1681,-2.0298;1.0488,-2.7056,1.5598;-1.3401,3.1539,-1.3366;-.5289,2.6985,-1.0564;-3.0321,.9775,-1.3871;-3.1965,.7195,-.4713;1.9396,-1.8776,2.8429;1.9355,-1.0077,2.4108; Gaussian 16 GINC-CIBELES2-327 LAMSABHI Optimization 6Agua-BF3 CONF111 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7025,.4419,.2072;-.4667,.6058,.9568;.8752,1.5318,-.6691;1.8161,.328,1.0604;.6339,-.7975,-.6276;.5974,-1.6727,-.0964;-.1219,-.8016,-1.3315;-2.4851,1.7935,-1.3264;-1.5299,3.7844,-.6302;1.4042,-1.7654,3.6386;-1.2097,-.7669,-2.3737;-1.6195,-1.6358,-2.4747;.6157,-2.9838,.7181;-.2862,-3.2319,.9601;-1.9214,-.1681,-2.0298;1.0488,-2.7056,1.5598;-1.3401,3.1539,-1.3366;-.5289,2.6985,-1.0564;-3.0321,.9775,-1.3871;-3.1965,.7195,-.4713;1.9396,-1.8776,2.8429;1.9355,-1.0077,2.4108; Optimization 6Agua-BF3 CONF111 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF111/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 19 21 18 20 22 1.3985 1.4092 1.4074 1.4959 1.0245 1.0328 1.5435 1.507 1.7782 0.9843 0.9656 0.9656 0.966 0.9916 0.9662 0.9866 1.7202 1.7679 0.9716 0.9655 0.9712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 16 22 22 110.1872 110.248 110.9692 110.0342 107.4226 107.9128 114.8401 114.6586 108.8971 110.9644 106.9853 105.9572 109.8294 102.4714 105.582 111.6348 100.2139 105.0194 102.494 104.9314 106.6401 111.9075 105.0845 95.4227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 15 16 6 7 8 15 16 13 11 19 19 21 13 11 19 19 21 12 9 1 1 1 12 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.4256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7748 175.8877 175.2356 167.7149 178.5062 178.7444 186.2582 176.8844 185.5905 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 20 -65.0116 62.2324 174.4842 -58.2718 55.8784 -176.8776 -142.4286 -27.0063 -11.8242 103.5981 87.8769 -24.0389 -43.2496 -155.1654 60.4253 -48.8102 179.2348 69.9993 109.3033 2.2483 -3.8179 -110.8728 -149.5153 -39.2865 -38.801 71.4277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00064 0.00148 0.00295 0.00401 0.00556 0.00670 0.00788 0.00829 0.00868 0.01036 0.01072 0.01215 0.01250 0.01396 0.01701 0.01975 0.02191 0.02204 0.02283 0.02403 0.02636 0.02956 0.03017 0.03097 0.03734 0.04490 0.04914 0.05190 0.05927 0.06970 0.07346 0.07429 0.08195 0.08881 0.09047 0.09555 0.10890 0.12750 0.14581 0.18197 0.19399 0.27872 0.28352 0.33151 0.34915 0.35621 0.39518 0.43493 0.45305 0.46189 0.49325 0.49610 0.52389 0.52462 0.52532 0.52574 0.52610 0.72158 1.40105 Angle between quadratic step and forces= 53.12 degrees. 1 2 0.00069932 0.00000041 0.00000032 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64282 2.66291 2.65967 2.82680 1.93602 1.95168 2.91688 2.84775 3.36024 1.86007 1.82481 1.82480 1.82541 1.87390 1.82579 1.86436 3.25067 3.34090 1.83599 1.82451 1.83536 1.92313 1.92419 1.93678 1.92046 1.87488 1.88343 2.00434 2.00117 1.90061 1.93669 1.86725 1.84930 1.91689 1.78846 1.84275 1.94839 1.74906 1.83293 1.78886 1.83140 1.86122 1.95315 1.83407 1.66544 3.18393 3.12021 3.06982 3.05844 2.92718 3.11552 3.11968 3.25082 3.08722 3.23917 -1.13467 1.08616 3.04532 -1.01703 0.97526 -3.08710 -2.48585 -0.47135 -0.20637 1.80813 1.53374 -0.41956 -0.75485 -2.70815 1.05462 -0.85190 3.12824 1.22172 1.90770 0.03924 -0.06663 -1.93510 -2.60953 -0.68568 -0.67721 1.24665 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00004 -0.00010 -0.00013 0.00010 0.00052 -0.00046 0.00041 -0.00001 0.00001 0.00001 -0.00000 0.00005 0.00000 0.00007 -0.00056 -0.00072 0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00008 0.00020 0.00003 0.00019 -0.00004 0.00033 0.00006 -0.00097 -0.00017 -0.00004 -0.00078 -0.00089 -0.00003 -0.00007 0.00001 0.00055 -0.00093 -0.00001 0.00034 -0.00011 -0.00024 -0.00000 -0.00000 0.00006 0.00026 -0.00002 -0.00035 0.00008 -0.00026 -0.00066 -0.00017 -0.00057 -0.00009 -0.00061 -0.00013 0.00021 0.00045 0.00066 0.00090 0.00014 0.00067 -0.00012 0.00040 0.00022 0.00007 0.00035 0.00020 -0.00009 -0.00010 0.00109 0.00109 0.00060 0.00118 -0.00020 0.00038 0.00008 0.00002 -0.00004 -0.00010 -0.00013 0.00010 0.00052 -0.00046 0.00041 -0.00001 0.00001 0.00001 -0.00000 0.00005 0.00000 0.00007 -0.00056 -0.00072 0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00008 0.00020 0.00003 0.00019 -0.00004 0.00033 0.00006 -0.00097 -0.00017 -0.00004 -0.00078 -0.00089 -0.00003 -0.00007 0.00001 0.00055 -0.00093 -0.00001 0.00034 -0.00011 -0.00024 -0.00000 -0.00000 0.00006 0.00026 -0.00002 -0.00035 0.00008 -0.00026 -0.00066 -0.00017 -0.00057 -0.00009 -0.00061 -0.00013 0.00021 0.00045 0.00066 0.00090 0.00014 0.00067 -0.00012 0.00040 0.00022 0.00007 0.00035 0.00020 -0.00009 -0.00010 0.00109 0.00109 0.00060 0.00118 -0.00020 0.00038 2.64290 2.66293 2.65963 2.82670 1.93590 1.95178 2.91740 2.84729 3.36065 1.86007 1.82482 1.82481 1.82541 1.87395 1.82579 1.86443 3.25012 3.34018 1.83600 1.82451 1.83537 1.92307 1.92420 1.93676 1.92046 1.87487 1.88351 2.00454 2.00120 1.90080 1.93665 1.86757 1.84936 1.91592 1.78829 1.84272 1.94761 1.74817 1.83290 1.78879 1.83141 1.86177 1.95223 1.83406 1.66578 3.18382 3.11997 3.06982 3.05844 2.92724 3.11579 3.11966 3.25047 3.08730 3.23891 -1.13533 1.08599 3.04475 -1.01712 0.97465 -3.08722 -2.48564 -0.47090 -0.20571 1.80903 1.53389 -0.41889 -0.75497 -2.70775 1.05484 -0.85182 3.12859 1.22192 1.90761 0.03914 -0.06554 -1.93401 -2.60894 -0.68450 -0.67741 1.24703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002459 0.000699 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.396518e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.0356048526 22 22 22 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) -0.0204885659 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.398519 0.000000 1.409152 2.302545 0.000000 1.407435 2.301986 2.307695 0.000000 1.495876 2.385545 2.342145 2.348105 0.000000 2.138885 2.726359 3.267176 2.612762 1.024498 0.000000 2.143222 2.708467 2.622537 3.279123 1.032784 1.673799 0.000000 3.786812 3.270743 3.433939 5.132715 4.114587 4.798895 3.509911 0.000000 4.105766 3.708433 3.295422 5.099037 5.067091 5.881337 4.848222 2.315269 0.000000 4.139921 4.039188 5.450495 3.346568 4.441945 3.822289 5.287693 7.241858 7.591583 0.000000 3.432060 3.678131 3.540701 4.706103 2.539463 3.045066 1.506964 3.046139 4.884247 6.631608 0.000000 4.111086 4.257777 4.417826 5.306265 3.031873 3.251478 2.060502 3.718581 5.726064 6.821473 0.965964 0.000000 3.464611 3.756761 4.730986 3.539226 2.567315 1.543547 3.083290 6.051229 7.226964 3.261209 4.219753 4.123983 0.000000 3.878297 3.841951 5.166846 4.135586 3.048569 2.080334 3.344350 5.942929 7.300973 3.490406 4.247786 4.015360 0.966166 0.000000 3.501630 3.410978 3.544342 4.874866 2.981934 3.513697 2.031585 2.158818 4.211197 6.763280 0.991626 1.563037 4.681409 4.582571 0.000000 3.443284 3.691331 4.791049 3.168806 2.932207 2.003395 3.654483 6.407907 7.318891 2.309104 4.932790 4.953949 0.986579 1.555284 5.305303 0.000000 3.729741 3.537756 2.825625 4.867526 4.473593 5.346828 4.138867 1.778162 0.965648 7.515597 4.057726 4.930965 6.761525 6.867657 3.443040 6.959215 0.000000 2.864522 2.904519 1.866170 3.949539 3.709166 4.614950 3.534401 2.172206 1.537096 6.760652 3.769295 4.689004 6.061928 6.268565 3.332289 6.207920 0.971563 0.000000 4.095872 3.494743 4.011193 5.469640 4.143298 4.675725 3.411398 0.984308 3.272318 7.243076 2.708733 3.163451 5.781825 5.546906 1.720183 6.237251 2.757265 3.055689 0.000000 3.967328 3.082867 4.156586 5.255976 4.122801 4.500720 3.536496 1.546210 3.492266 6.650784 3.126603 3.470999 5.446232 5.111997 2.200542 5.820620 3.181403 3.372601 0.965491 0.000000 3.722466 3.938857 5.009059 2.838513 3.862063 3.237718 4.778334 7.101967 7.493820 0.965641 6.193938 6.403302 2.736974 3.214585 6.447669 1.767928 7.317134 6.499076 7.124727 6.641393 0.000000 2.911597 3.238559 4.130298 1.903207 3.312139 2.918718 4.275503 6.430846 6.649909 1.537495 5.730822 6.074594 2.917503 3.462333 5.941357 2.096041 6.487855 5.641890 6.560666 6.134121 0.971228 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3037,-.7671,-.3054;.0283,-.6741,1.05;.7528,-1.3599,-1.0252;-1.4808,-1.5212,-.468;-.5407,.5882,-.8927;-1.3488,1.0879,-.5095;.2797,1.2152,-.8744;3.171,.2079,.8419;3.4417,-2.089,.7349;-3.9712,-.7075,1.6141;1.5017,2.0971,-.8679;1.2647,3.0146,-.6802;-2.6111,1.7959,.0272;-2.3909,2.3017,.8203;2.0683,1.8014,-.1097;-3.1628,1.04,.3395;3.3542,-1.3871,.0775;2.465,-1.502,-.2967;3.0202,1.1287,1.1554;2.4389,1.0389,1.921;-3.8896,-.538,.667;-3.1179,-1.0551,.3833; 1.2113503 0.5242029 0.4347473 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588204169421 -783.588204169 1 7.810544907303e+02 -3.186998755154e+03 9.583302194455e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.04D+01 1.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.95D+00 1.42D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.26D-02 2.47D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.00D-04 1.15D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.91D-07 3.45D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.40D-10 1.39D-06. 7 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.07D-13 4.09D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.15D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.304 -0.093 82.118 -0.954 0.339 76.601 78.472 -0.166 77.209 -0.958 0.657 73.946 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6424.700S Fri Sep 30 03:24:52 2022 -24.65768 -24.65723 -24.64919 -19.16667 -19.13792 -19.13651 -19.13513 -19.13301 -19.12670 -6.87432 -1.21270 -1.17098 -1.16505 -1.06674 -1.03105 -1.02750 -1.02096 -1.01565 -1.00692 -0.59869 -0.58606 -0.55153 -0.54567 -0.54126 -0.53902 -0.53364 -0.53193 -0.50980 -0.50498 -0.44202 -0.43296 -0.43189 -0.42054 -0.41409 -0.40941 -0.40570 -0.40536 -0.39337 -0.38881 -0.38026 -0.37108 -0.33981 -0.33710 -0.32992 -0.32957 -0.32545 -0.00611 0.01466 0.02468 0.03365 0.06656 0.07611 0.08154 0.09934 0.10660 0.12460 0.12967 0.13444 0.14190 0.14871 0.15498 0.16009 0.16216 0.16709 0.16847 0.17299 0.18457 0.18719 0.20058 0.20283 0.21128 0.21875 0.22476 0.23135 0.23947 0.24710 0.25346 0.26271 0.26481 0.27337 0.27402 0.28002 0.29021 0.29378 0.29697 0.30567 0.31160 0.32336 0.33074 0.33949 0.34694 0.36106 0.36673 0.38021 0.39202 0.42292 0.43013 0.44872 0.46702 0.47617 0.49910 0.50287 0.50952 0.51867 0.52260 0.52999 0.54177 0.55366 0.56949 0.58248 0.58832 0.59602 0.62263 0.64124 0.65531 0.67090 0.69139 0.76042 0.91998 0.93698 0.94423 0.95933 0.97132 0.97963 0.98907 0.99349 1.00065 1.00695 1.01615 1.02674 1.04067 1.07266 1.08042 1.08558 1.09467 1.09745 1.11995 1.15376 1.21503 1.23140 1.25150 1.25616 1.27089 1.28022 1.29998 1.31661 1.32088 1.32862 1.34501 1.34822 1.35308 1.37451 1.37944 1.38960 1.39328 1.40644 1.42430 1.43155 1.44192 1.45381 1.46731 1.48106 1.50056 1.52596 1.54259 1.56928 1.58975 1.61448 1.61550 1.62817 1.63714 1.66446 1.68630 1.69880 1.73993 1.76104 1.77432 1.83742 1.85511 1.94774 1.98238 2.00587 2.01251 2.01656 2.02918 2.04423 2.05590 2.08659 2.19519 2.21142 2.27369 2.27785 2.31149 2.34106 2.36812 2.38524 2.39634 2.42791 2.59245 2.59567 2.59955 2.63101 2.63874 2.67856 2.69673 2.73815 2.74177 2.78687 2.82927 2.87210 3.07969 3.08528 3.09084 3.10644 3.11556 3.13673 3.15224 3.15903 3.16670 3.19525 3.22435 3.25420 3.29039 3.29695 3.30868 3.32192 3.33062 3.45217 3.61991 3.66182 3.68781 3.69352 3.72281 3.76414 3.77262 3.79534 3.80168 3.81327 3.82634 3.83605 3.87895 3.88243 3.89558 3.90414 3.90450 3.90754 3.91711 3.95643 3.96167 4.08135 4.23497 4.25285 4.37571 4.64078 4.64871 4.97471 4.99280 4.99772 4.99983 5.01670 5.08265 5.34317 5.36640 5.37869 5.39673 5.41359 5.54159 5.60933 5.63117 5.65131 5.65292 5.67412 5.76922 6.29753 6.32429 6.34893 6.39858 6.42511 6.47010 6.47541 6.56989 6.67544 14.53759 49.86891 49.87587 49.88430 49.90443 49.92571 49.95069 66.81938 66.83334 66.84276 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 B F F F O H H H H H O H O H H H O H O H O H 0.924077 -0.372973 -0.427568 -0.420413 -0.896219 0.597899 0.585499 0.413912 0.321933 0.319873 -0.766522 0.331897 -0.744764 0.327043 0.450887 0.432888 -0.682167 0.339990 -0.709672 0.305168 -0.654227 0.323460 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.924077 -0.372973 -0.427568 -0.420413 0.287180 0.016262 0.015168 -0.020245 0.009407 -0.010894 0.00000 -7.63501254e-01 1.47779878e+00 2.69161858e+00 8.43042658e+01 -9.27155474e-02 8.21179622e+01 -9.53795793e-01 3.39115044e-01 7.66013461e+01 -0.0006 -0.0004 0.0008 6.1122 9.3892 17.8566 25.2247 29.4329 39.6670 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5882042 9.818E-10 8.495E-6 0.1591864 0.1784692 -783.409735 -783.4087908 -783.4775538 -7.0062612,6.4409379,0.5653232,7.2918285,-5.643946,4.4690189 C01 [X(B1F3H12O6)] -2.1041032 -1.5636136 1.7718623 2.2741854 -0.032494 0.0236777 0.0179759 2.4236616 0.056264 0.0666796 0.0370723 2.3267394 -1.0397717 0.1109852 0.3074057 0.0765136 -0.6446435 -0.0685003 0.2900697 -0.083809 -0.8138055 -0.6710694 0.030668 0.0042917 0.0256556 -1.1596982 0.3764936 0.0039064 0.3786176 -0.8577549 -1.0273382 0.0681197 -0.3776662 0.0509956 -0.6797801 0.0967915 -0.3992881 0.1183102 -0.9562252 -1.0191945 -0.0292688 -0.3705766 -0.0190598 -1.5678172 0.0143131 -0.3880305 0.0089655 -1.3642624 0.3926316 -0.0303332 -0.0245233 -0.0554291 1.3211248 -0.5887148 -0.0082892 -0.6021576 0.7167389 1.1041993 0.0057693 0.6870239 0.0045666 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0.0341811 -0.1455177 0.553764 -0.0933727 -0.0205302 -0.0636418 0.3677439 -1.0899792 0.0283385 0.1059019 0.0230586 -1.170663 -0.0318124 0.1095564 -0.0680167 -0.6575086 0.4293283 -0.0183806 -0.0273438 -0.0137468 0.3914387 -0.0425137 0.0040927 0.0054241 0.2832076 -0.8482568 -0.1352204 -0.1987451 -0.1497662 -0.7833879 0.0060003 -0.2017848 0.0084979 -0.9777858 0.4151373 0.0400625 0.0360202 -0.0036961 0.479577 -0.1564813 0.0671148 -0.1730581 0.5429362 79.5705451|-0.0535171|82.9519976|3.4010941|-1.4730235|80.5010314 0.000023194 -0.000011957 -0.000008421 -0.000014727 0.000000432 0.000004912 -0.000001683 0.000001996 0.000002003 -0.000004247 0.000001389 -0.000002292 -0.000017915 -0.000002543 0.000021708 0.000003408 0.000014946 -0.000016446 0.000006402 -0.000001944 -0.000007441 0.000006130 -0.000004202 -0.000000300 -0.000004282 -0.000001632 0.000004436 -0.000006194 -0.000003962 -0.000000515 0.000002359 0.000003327 0.000009347 0.000005950 -0.000001352 -0.000001486 0.000009565 -0.000014854 0.000003524 -0.000001610 0.000010093 -0.000007075 -0.000005451 0.000013485 -0.000006647 0.000006530 -0.000000866 0.000015747 0.000002231 0.000017100 -0.000006025 -0.000005886 -0.000009979 0.000004275 0.000001952 -0.000013210 -0.000000167 -0.000004180 0.000001500 0.000000987 0.000000085 -0.000006119 -0.000014084 -0.000001632 0.000008352 0.000003964 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7025,.4419,.2072;-.4667,.6058,.9568;.8752,1.5318,-.6691;1.8161,.328,1.0604;.6339,-.7975,-.6276;.5974,-1.6727,-.0964;-.1219,-.8016,-1.3315;-2.4851,1.7935,-1.3264;-1.5299,3.7844,-.6302;1.4042,-1.7654,3.6386;-1.2097,-.7669,-2.3737;-1.6195,-1.6358,-2.4747;.6157,-2.9838,.7182;-.2862,-3.2319,.9601;-1.9214,-.1681,-2.0298;1.0488,-2.7056,1.5598;-1.3401,3.1539,-1.3366;-.5289,2.6985,-1.0564;-3.0321,.9775,-1.3871;-3.1965,.7195,-.4713;1.9396,-1.8776,2.8429;1.9355,-1.0077,2.4108; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7025,.4419,.2072;-.4667,.6058,.9568;.8752,1.5318,-.6691;1.8161,.328,1.0604;.6339,-.7975,-.6276;.5974,-1.6727,-.0964;-.1219,-.8016,-1.3315;-2.4851,1.7935,-1.3264;-1.5299,3.7844,-.6302;1.4042,-1.7654,3.6386;-1.2097,-.7669,-2.3737;-1.6195,-1.6358,-2.4747;.6157,-2.9838,.7181;-.2862,-3.2319,.9601;-1.9214,-.1681,-2.0298;1.0488,-2.7056,1.5598;-1.3401,3.1539,-1.3366;-.5289,2.6985,-1.0564;-3.0321,.9775,-1.3871;-3.1965,.7195,-.4713;1.9396,-1.8776,2.8429;1.9355,-1.0077,2.4108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF111 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.0356048526 22 22 22 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) -0.0204885659 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398519 0.000000 1.409152 2.302545 0.000000 1.407435 2.301986 2.307695 0.000000 1.495876 2.385545 2.342145 2.348105 0.000000 2.138885 2.726359 3.267176 2.612762 1.024498 0.000000 2.143222 2.708467 2.622537 3.279123 1.032784 1.673799 0.000000 3.786812 3.270743 3.433939 5.132715 4.114587 4.798895 3.509911 0.000000 4.105766 3.708433 3.295422 5.099037 5.067091 5.881337 4.848222 2.315269 0.000000 4.139921 4.039188 5.450495 3.346568 4.441945 3.822289 5.287693 7.241858 7.591583 0.000000 3.432060 3.678131 3.540701 4.706103 2.539463 3.045066 1.506964 3.046139 4.884247 6.631608 0.000000 4.111086 4.257777 4.417826 5.306265 3.031873 3.251478 2.060502 3.718581 5.726064 6.821473 0.965964 0.000000 3.464611 3.756761 4.730986 3.539226 2.567315 1.543547 3.083290 6.051229 7.226964 3.261209 4.219753 4.123983 0.000000 3.878297 3.841951 5.166846 4.135586 3.048569 2.080334 3.344350 5.942929 7.300973 3.490406 4.247786 4.015360 0.966166 0.000000 3.501630 3.410978 3.544342 4.874866 2.981934 3.513697 2.031585 2.158818 4.211197 6.763280 0.991626 1.563037 4.681409 4.582571 0.000000 3.443284 3.691331 4.791049 3.168806 2.932207 2.003395 3.654483 6.407907 7.318891 2.309104 4.932790 4.953949 0.986579 1.555284 5.305303 0.000000 3.729741 3.537756 2.825625 4.867526 4.473593 5.346828 4.138867 1.778162 0.965648 7.515597 4.057726 4.930965 6.761525 6.867657 3.443040 6.959215 0.000000 2.864522 2.904519 1.866170 3.949539 3.709166 4.614950 3.534401 2.172206 1.537096 6.760652 3.769295 4.689004 6.061928 6.268565 3.332289 6.207920 0.971563 0.000000 4.095872 3.494743 4.011193 5.469640 4.143298 4.675725 3.411398 0.984308 3.272318 7.243076 2.708733 3.163451 5.781825 5.546906 1.720183 6.237251 2.757265 3.055689 0.000000 3.967328 3.082867 4.156586 5.255976 4.122801 4.500720 3.536496 1.546210 3.492266 6.650784 3.126603 3.470999 5.446232 5.111997 2.200542 5.820620 3.181403 3.372601 0.965491 0.000000 3.722466 3.938857 5.009059 2.838513 3.862063 3.237718 4.778334 7.101967 7.493820 0.965641 6.193938 6.403302 2.736974 3.214585 6.447669 1.767928 7.317134 6.499076 7.124727 6.641393 0.000000 2.911597 3.238559 4.130298 1.903207 3.312139 2.918718 4.275503 6.430846 6.649909 1.537495 5.730822 6.074594 2.917503 3.462333 5.941357 2.096041 6.487855 5.641890 6.560666 6.134121 0.971228 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3037,-.7671,-.3054;.0283,-.6741,1.05;.7528,-1.3599,-1.0252;-1.4808,-1.5212,-.468;-.5407,.5882,-.8927;-1.3488,1.0879,-.5095;.2797,1.2152,-.8744;3.171,.2079,.8419;3.4417,-2.089,.7349;-3.9712,-.7075,1.6141;1.5017,2.0971,-.8679;1.2647,3.0146,-.6802;-2.6111,1.7959,.0272;-2.3909,2.3017,.8203;2.0683,1.8014,-.1097;-3.1628,1.04,.3395;3.3542,-1.3871,.0775;2.465,-1.502,-.2967;3.0202,1.1287,1.1554;2.4389,1.0389,1.921;-3.8896,-.538,.667;-3.1179,-1.0551,.3833; 1.2113503 0.5242029 0.4347473 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588204169428 -783.588204169 1 7.810544929622e+02 -3.186998756605e+03 9.583302186640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT120.300S Fri Sep 30 03:25:08 2022 -24.65768 -24.65723 -24.64919 -19.16668 -19.13792 -19.13651 -19.13513 -19.13301 -19.12670 -6.87432 -1.21270 -1.17098 -1.16505 -1.06674 -1.03105 -1.02750 -1.02096 -1.01565 -1.00692 -0.59869 -0.58606 -0.55153 -0.54567 -0.54126 -0.53902 -0.53364 -0.53193 -0.50980 -0.50498 -0.44202 -0.43296 -0.43189 -0.42054 -0.41409 -0.40941 -0.40570 -0.40536 -0.39337 -0.38881 -0.38026 -0.37108 -0.33981 -0.33710 -0.32992 -0.32957 -0.32545 -0.00611 0.01466 0.02468 0.03365 0.06656 0.07611 0.08154 0.09934 0.10660 0.12460 0.12967 0.13444 0.14190 0.14871 0.15498 0.16009 0.16216 0.16709 0.16847 0.17299 0.18457 0.18719 0.20058 0.20283 0.21128 0.21875 0.22476 0.23135 0.23947 0.24710 0.25346 0.26271 0.26481 0.27337 0.27402 0.28002 0.29021 0.29378 0.29697 0.30567 0.31160 0.32336 0.33074 0.33949 0.34694 0.36106 0.36673 0.38021 0.39202 0.42292 0.43013 0.44872 0.46702 0.47617 0.49910 0.50287 0.50952 0.51867 0.52260 0.52999 0.54177 0.55366 0.56949 0.58248 0.58832 0.59602 0.62263 0.64124 0.65531 0.67090 0.69139 0.76042 0.91998 0.93698 0.94423 0.95933 0.97132 0.97963 0.98907 0.99349 1.00065 1.00695 1.01615 1.02674 1.04067 1.07266 1.08042 1.08558 1.09467 1.09745 1.11995 1.15376 1.21503 1.23140 1.25150 1.25616 1.27089 1.28022 1.29998 1.31661 1.32088 1.32862 1.34501 1.34822 1.35308 1.37451 1.37944 1.38960 1.39328 1.40644 1.42430 1.43155 1.44192 1.45381 1.46731 1.48106 1.50056 1.52596 1.54259 1.56928 1.58975 1.61448 1.61550 1.62817 1.63714 1.66446 1.68630 1.69880 1.73993 1.76104 1.77432 1.83742 1.85511 1.94774 1.98238 2.00587 2.01251 2.01656 2.02918 2.04423 2.05590 2.08659 2.19519 2.21142 2.27369 2.27785 2.31149 2.34106 2.36812 2.38524 2.39634 2.42791 2.59245 2.59567 2.59955 2.63101 2.63874 2.67856 2.69673 2.73815 2.74177 2.78687 2.82927 2.87210 3.07969 3.08528 3.09084 3.10644 3.11556 3.13673 3.15224 3.15903 3.16670 3.19525 3.22435 3.25420 3.29039 3.29695 3.30868 3.32192 3.33062 3.45217 3.61991 3.66182 3.68781 3.69352 3.72281 3.76414 3.77262 3.79534 3.80168 3.81327 3.82634 3.83605 3.87895 3.88243 3.89558 3.90414 3.90450 3.90754 3.91711 3.95643 3.96167 4.08135 4.23497 4.25285 4.37571 4.64078 4.64871 4.97471 4.99280 4.99772 4.99983 5.01670 5.08265 5.34317 5.36640 5.37869 5.39673 5.41359 5.54159 5.60933 5.63117 5.65131 5.65292 5.67412 5.76922 6.29753 6.32429 6.34893 6.39858 6.42511 6.47010 6.47541 6.56989 6.67544 14.53759 49.86891 49.87587 49.88430 49.90443 49.92571 49.95069 66.81938 66.83334 66.84276 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 B F F F O H H H H H O H O H H H O H O H O H 0.924077 -0.372973 -0.427568 -0.420413 -0.896219 0.597899 0.585499 0.413912 0.321933 0.319873 -0.766522 0.331897 -0.744764 0.327043 0.450887 0.432888 -0.682167 0.339990 -0.709672 0.305168 -0.654227 0.323460 0.00000 -1.9406 3.7562 6.8414 8.0424 -77.3588 -50.3381 -58.8968 -7.0488 -5.5009 -1.2338 -15.1609 11.8598 3.3011 -7.0488 -5.5009 -1.2338 -29.9117 27.8565 26.2408 13.0060 -30.5552 56.9889 -17.2802 -1.4504 19.9314 -15.3858 -2427.1484 -545.0704 -249.9931 -85.3510 -110.4610 -24.9213 -11.6503 -14.6488 11.0706 -438.2244 -299.5671 -157.6799 -48.7549 -12.3973 -9.0724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-327 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5882042 RMSD=8.678e-10 Dipole=-2.1041034,-1.5636136,1.7718624 Quadrupole=-7.0062605,6.4409376,0.5653229,7.291829,-5.6439451,4.4690182 PG=C01 [X(B1F3H12O6)] 0 0.7025406192 0.4418736554 0.2072347957 0 -0.4666992447 0.6057776974 0.9568140851 0 0.8751873077 1.5318285743 -0.6690649435 0 1.8161212105 0.3280285401 1.0603762077 0 0.6339177634 -0.7974874812 -0.6275823129 0 0.5973517615 -1.6727402912 -0.0963643196 0 -0.1218518991 -0.8015924017 -1.3314561848 0 -2.4850687955 1.7935288132 -1.3264277184 0 -1.5298903252 3.7843610891 -0.6302302645 0 1.4042339273 -1.7653965663 3.6386385694 0 -1.2097002484 -0.766856381 -2.3737227359 0 -1.6194539451 -1.6357577324 -2.4747074432 0 0.6156735426 -2.9837575811 0.718150198 0 -0.2861901799 -3.2319290563 0.9600789714 0 -1.9214175628 -0.1681322506 -2.0297604796 0 1.04882673 -2.7056440386 1.559797223 0 -1.340054758 3.1539322111 -1.3366278454 0 -0.528904396 2.6984965484 -1.0563646074 0 -3.0320885784 0.9774698663 -1.3870824663 0 -3.1964545044 0.7195225418 -0.4713210748 0 1.9396317698 -1.8775522595 2.8428789646 0 1.9355359016 -1.0077319188 2.4108138521 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7025,.4419,.2072;-.4667,.6058,.9568;.8752,1.5318,-.6691;1.8161,.328,1.0604;.6339,-.7975,-.6276;.5974,-1.6727,-.0964;-.1219,-.8016,-1.3315;-2.4851,1.7935,-1.3264;-1.5299,3.7844,-.6302;1.4042,-1.7654,3.6386;-1.2097,-.7669,-2.3737;-1.6195,-1.6358,-2.4747;.6157,-2.9838,.7181;-.2862,-3.2319,.9601;-1.9214,-.1681,-2.0298;1.0488,-2.7056,1.5598;-1.3401,3.1539,-1.3366;-.5289,2.6985,-1.0564;-3.0321,.9775,-1.3871;-3.1965,.7195,-.4713;1.9396,-1.8776,2.8429;1.9355,-1.0077,2.4108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF111 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 664.0356048526 22 22 22 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) -0.0204885659 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398519 0.000000 1.409152 2.302545 0.000000 1.407435 2.301986 2.307695 0.000000 1.495876 2.385545 2.342145 2.348105 0.000000 2.138885 2.726359 3.267176 2.612762 1.024498 0.000000 2.143222 2.708467 2.622537 3.279123 1.032784 1.673799 0.000000 3.786812 3.270743 3.433939 5.132715 4.114587 4.798895 3.509911 0.000000 4.105766 3.708433 3.295422 5.099037 5.067091 5.881337 4.848222 2.315269 0.000000 4.139921 4.039188 5.450495 3.346568 4.441945 3.822289 5.287693 7.241858 7.591583 0.000000 3.432060 3.678131 3.540701 4.706103 2.539463 3.045066 1.506964 3.046139 4.884247 6.631608 0.000000 4.111086 4.257777 4.417826 5.306265 3.031873 3.251478 2.060502 3.718581 5.726064 6.821473 0.965964 0.000000 3.464611 3.756761 4.730986 3.539226 2.567315 1.543547 3.083290 6.051229 7.226964 3.261209 4.219753 4.123983 0.000000 3.878297 3.841951 5.166846 4.135586 3.048569 2.080334 3.344350 5.942929 7.300973 3.490406 4.247786 4.015360 0.966166 0.000000 3.501630 3.410978 3.544342 4.874866 2.981934 3.513697 2.031585 2.158818 4.211197 6.763280 0.991626 1.563037 4.681409 4.582571 0.000000 3.443284 3.691331 4.791049 3.168806 2.932207 2.003395 3.654483 6.407907 7.318891 2.309104 4.932790 4.953949 0.986579 1.555284 5.305303 0.000000 3.729741 3.537756 2.825625 4.867526 4.473593 5.346828 4.138867 1.778162 0.965648 7.515597 4.057726 4.930965 6.761525 6.867657 3.443040 6.959215 0.000000 2.864522 2.904519 1.866170 3.949539 3.709166 4.614950 3.534401 2.172206 1.537096 6.760652 3.769295 4.689004 6.061928 6.268565 3.332289 6.207920 0.971563 0.000000 4.095872 3.494743 4.011193 5.469640 4.143298 4.675725 3.411398 0.984308 3.272318 7.243076 2.708733 3.163451 5.781825 5.546906 1.720183 6.237251 2.757265 3.055689 0.000000 3.967328 3.082867 4.156586 5.255976 4.122801 4.500720 3.536496 1.546210 3.492266 6.650784 3.126603 3.470999 5.446232 5.111997 2.200542 5.820620 3.181403 3.372601 0.965491 0.000000 3.722466 3.938857 5.009059 2.838513 3.862063 3.237718 4.778334 7.101967 7.493820 0.965641 6.193938 6.403302 2.736974 3.214585 6.447669 1.767928 7.317134 6.499076 7.124727 6.641393 0.000000 2.911597 3.238559 4.130298 1.903207 3.312139 2.918718 4.275503 6.430846 6.649909 1.537495 5.730822 6.074594 2.917503 3.462333 5.941357 2.096041 6.487855 5.641890 6.560666 6.134121 0.971228 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3037,-.7671,-.3054;.0283,-.6741,1.05;.7528,-1.3599,-1.0252;-1.4808,-1.5212,-.468;-.5407,.5882,-.8927;-1.3488,1.0879,-.5095;.2797,1.2152,-.8744;3.171,.2079,.8419;3.4417,-2.089,.7349;-3.9712,-.7075,1.6141;1.5017,2.0971,-.8679;1.2647,3.0146,-.6802;-2.6111,1.7959,.0272;-2.3909,2.3017,.8203;2.0683,1.8014,-.1097;-3.1628,1.04,.3395;3.3542,-1.3871,.0775;2.465,-1.502,-.2967;3.0202,1.1287,1.1554;2.4389,1.0389,1.921;-3.8896,-.538,.667;-3.1179,-1.0551,.3833; 1.2113503 0.5242029 0.4347473 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= 292 RedAO= T EigKep= 2.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588204169428 -783.588204169 1 7.810544929622e+02 -3.186998756605e+03 9.583302186640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.8413 158.12 0.0567 0.000 46 47 0.65569 46 48 0.21496 -783.300043457 2 Singlet-A 7.9367 156.22 0.0655 0.000 44 47 -0.13549 45 47 0.61246 45 48 0.28355 3 Singlet-A 7.9411 156.13 0.0573 0.000 44 47 0.61273 44 48 -0.29215 45 47 0.13773 4 Singlet-A 8.1493 152.14 0.1127 0.000 42 47 0.11872 42 48 -0.12450 43 47 0.65479 43 49 0.13580 5 Singlet-A 8.2057 151.10 0.0129 0.000 42 47 0.64218 42 48 -0.15972 43 47 -0.13746 43 48 -0.11028 6 Singlet-A 8.6153 143.91 0.0135 0.000 45 47 -0.17357 45 48 0.21551 45 49 -0.10306 46 47 -0.21726 46 48 0.58405 7 Singlet-A 8.6761 142.90 0.0071 0.000 44 47 0.30855 44 48 0.49390 45 48 0.33520 46 48 -0.11007 8 Singlet-A 8.6831 142.79 0.0131 0.000 44 48 -0.34597 45 47 -0.26479 45 48 0.42882 45 49 -0.13577 46 48 -0.27295 9 Singlet-A 8.8588 139.96 0.0172 0.000 41 47 0.12107 43 48 -0.16385 45 48 0.10383 46 49 0.63014 46 51 0.10881 10 Singlet-A 8.9109 139.14 0.0026 0.000 41 47 -0.25991 42 47 0.18559 42 48 0.30926 43 48 0.45306 44 49 0.15950 46 49 0.21091 11 Singlet-A 8.9600 138.38 0.0042 0.000 42 48 0.47659 43 47 0.14571 43 48 -0.38357 44 49 0.22727 12 Singlet-A 8.9845 138.00 0.0116 0.000 43 48 -0.11021 45 48 0.19686 45 49 0.64239 13 Singlet-A 9.0185 137.48 0.0026 0.000 42 48 -0.31554 44 49 0.59736 45 49 0.10171 14 Singlet-A 9.0570 136.89 0.0195 0.000 41 47 -0.36696 42 49 -0.12532 43 48 -0.27824 43 49 0.36890 46 50 0.29617 15 Singlet-A 9.0991 136.26 0.0035 0.000 41 47 0.39318 42 48 0.10908 46 50 0.53536 46 53 -0.10016 16 Singlet-A 9.1319 135.77 0.0178 0.000 41 47 0.32159 43 47 -0.10355 43 49 0.51728 46 50 -0.27070 17 Singlet-A 9.2317 134.30 0.0046 0.000 41 47 -0.12285 42 49 0.65940 18 Singlet-A 9.2435 134.13 0.0016 0.000 44 50 0.15391 45 50 0.67358 19 Singlet-A 9.2486 134.06 0.0017 0.000 44 50 0.67198 45 50 -0.14946 20 Singlet-A 9.3153 133.10 0.0014 0.000 40 47 0.68746 PT5416.200S Fri Sep 30 03:36:32 2022 -24.65768 -24.65723 -24.64919 -19.16668 -19.13792 -19.13651 -19.13513 -19.13301 -19.12670 -6.87432 -1.21270 -1.17098 -1.16505 -1.06674 -1.03105 -1.02750 -1.02096 -1.01565 -1.00692 -0.59869 -0.58606 -0.55153 -0.54567 -0.54126 -0.53902 -0.53364 -0.53193 -0.50980 -0.50498 -0.44202 -0.43296 -0.43189 -0.42054 -0.41409 -0.40941 -0.40570 -0.40536 -0.39337 -0.38881 -0.38026 -0.37108 -0.33981 -0.33710 -0.32992 -0.32957 -0.32545 -0.00611 0.01466 0.02468 0.03365 0.06656 0.07611 0.08154 0.09934 0.10660 0.12460 0.12967 0.13444 0.14190 0.14871 0.15498 0.16009 0.16216 0.16709 0.16847 0.17299 0.18457 0.18719 0.20058 0.20283 0.21128 0.21875 0.22476 0.23135 0.23947 0.24710 0.25346 0.26271 0.26481 0.27337 0.27402 0.28002 0.29021 0.29378 0.29697 0.30567 0.31160 0.32336 0.33074 0.33949 0.34694 0.36106 0.36673 0.38021 0.39202 0.42292 0.43013 0.44872 0.46702 0.47617 0.49910 0.50287 0.50952 0.51867 0.52260 0.52999 0.54177 0.55366 0.56949 0.58248 0.58832 0.59602 0.62263 0.64124 0.65531 0.67090 0.69139 0.76042 0.91998 0.93698 0.94423 0.95933 0.97132 0.97963 0.98907 0.99349 1.00065 1.00695 1.01615 1.02674 1.04067 1.07266 1.08042 1.08558 1.09467 1.09745 1.11995 1.15376 1.21503 1.23140 1.25150 1.25616 1.27089 1.28022 1.29998 1.31661 1.32088 1.32862 1.34501 1.34822 1.35308 1.37451 1.37944 1.38960 1.39328 1.40644 1.42430 1.43155 1.44192 1.45381 1.46731 1.48106 1.50056 1.52596 1.54259 1.56928 1.58975 1.61448 1.61550 1.62817 1.63714 1.66446 1.68630 1.69880 1.73993 1.76104 1.77432 1.83742 1.85511 1.94774 1.98238 2.00587 2.01251 2.01656 2.02918 2.04423 2.05590 2.08659 2.19519 2.21142 2.27369 2.27785 2.31149 2.34106 2.36812 2.38524 2.39634 2.42791 2.59245 2.59567 2.59955 2.63101 2.63874 2.67856 2.69673 2.73815 2.74177 2.78687 2.82927 2.87210 3.07969 3.08528 3.09084 3.10644 3.11556 3.13673 3.15224 3.15903 3.16670 3.19525 3.22435 3.25420 3.29039 3.29695 3.30868 3.32192 3.33062 3.45217 3.61991 3.66182 3.68781 3.69352 3.72281 3.76414 3.77262 3.79534 3.80168 3.81327 3.82634 3.83605 3.87895 3.88243 3.89558 3.90414 3.90450 3.90754 3.91711 3.95643 3.96167 4.08135 4.23497 4.25285 4.37571 4.64078 4.64871 4.97471 4.99280 4.99772 4.99983 5.01670 5.08265 5.34317 5.36640 5.37869 5.39673 5.41359 5.54159 5.60933 5.63117 5.65131 5.65292 5.67412 5.76922 6.29753 6.32429 6.34893 6.39858 6.42511 6.47010 6.47541 6.56989 6.67544 14.53759 49.86891 49.87587 49.88430 49.90443 49.92571 49.95069 66.81938 66.83334 66.84276 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 B F F F O H H H H H O H O H H H O H O H O H 0.924077 -0.372973 -0.427568 -0.420413 -0.896219 0.597899 0.585499 0.413912 0.321933 0.319873 -0.766522 0.331897 -0.744764 0.327043 0.450887 0.432888 -0.682167 0.339990 -0.709672 0.305168 -0.654227 0.323460 -0.00000 -1.9406 3.7562 6.8414 8.0424 -77.3588 -50.3381 -58.8968 -7.0488 -5.5009 -1.2338 -15.1609 11.8598 3.3011 -7.0488 -5.5009 -1.2338 -29.9117 27.8565 26.2408 13.0060 -30.5552 56.9889 -17.2802 -1.4504 19.9314 -15.3858 -2427.1484 -545.0704 -249.9931 -85.3510 -110.4610 -24.9213 -11.6503 -14.6488 11.0706 -438.2244 -299.5671 -157.6799 -48.7549 -12.3973 -9.0724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-327 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5882042 RMSD=8.678e-10 PG=C01 [X(B1F3H12O6)] 0 0.7025406192 0.4418736554 0.2072347957 0 -0.4666992447 0.6057776974 0.9568140851 0 0.8751873077 1.5318285743 -0.6690649435 0 1.8161212105 0.3280285401 1.0603762077 0 0.6339177634 -0.7974874812 -0.6275823129 0 0.5973517615 -1.6727402912 -0.0963643196 0 -0.1218518991 -0.8015924017 -1.3314561848 0 -2.4850687955 1.7935288132 -1.3264277184 0 -1.5298903252 3.7843610891 -0.6302302645 0 1.4042339273 -1.7653965663 3.6386385694 0 -1.2097002484 -0.766856381 -2.3737227359 0 -1.6194539451 -1.6357577324 -2.4747074432 0 0.6156735426 -2.9837575811 0.718150198 0 -0.2861901799 -3.2319290563 0.9600789714 0 -1.9214175628 -0.1681322506 -2.0297604796 0 1.04882673 -2.7056440386 1.559797223 0 -1.340054758 3.1539322111 -1.3366278454 0 -0.528904396 2.6984965484 -1.0563646074 0 -3.0320885784 0.9774698663 -1.3870824663 0 -3.1964545044 0.7195225418 -0.4713210748 0 1.9396317698 -1.8775522595 2.8428789646 0 1.9355359016 -1.0077319188 2.4108138521 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7025,.4419,.2072;-.4667,.6058,.9568;.8752,1.5318,-.6691;1.8161,.328,1.0604;.6339,-.7975,-.6276;.5974,-1.6727,-.0964;-.1219,-.8016,-1.3315;-2.4851,1.7935,-1.3264;-1.5299,3.7844,-.6302;1.4042,-1.7654,3.6386;-1.2097,-.7669,-2.3737;-1.6195,-1.6358,-2.4747;.6157,-2.9838,.7181;-.2862,-3.2319,.9601;-1.9214,-.1681,-2.0298;1.0488,-2.7056,1.5598;-1.3401,3.1539,-1.3366;-.5289,2.6985,-1.0564;-3.0321,.9775,-1.3871;-3.1965,.7195,-.4713;1.9396,-1.8776,2.8429;1.9355,-1.0077,2.4108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-BF3 CONF111 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 664.0356048526 22 22 22 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) -0.0204885659 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398519 0.000000 1.409152 2.302545 0.000000 1.407435 2.301986 2.307695 0.000000 1.495876 2.385545 2.342145 2.348105 0.000000 2.138885 2.726359 3.267176 2.612762 1.024498 0.000000 2.143222 2.708467 2.622537 3.279123 1.032784 1.673799 0.000000 3.786812 3.270743 3.433939 5.132715 4.114587 4.798895 3.509911 0.000000 4.105766 3.708433 3.295422 5.099037 5.067091 5.881337 4.848222 2.315269 0.000000 4.139921 4.039188 5.450495 3.346568 4.441945 3.822289 5.287693 7.241858 7.591583 0.000000 3.432060 3.678131 3.540701 4.706103 2.539463 3.045066 1.506964 3.046139 4.884247 6.631608 0.000000 4.111086 4.257777 4.417826 5.306265 3.031873 3.251478 2.060502 3.718581 5.726064 6.821473 0.965964 0.000000 3.464611 3.756761 4.730986 3.539226 2.567315 1.543547 3.083290 6.051229 7.226964 3.261209 4.219753 4.123983 0.000000 3.878297 3.841951 5.166846 4.135586 3.048569 2.080334 3.344350 5.942929 7.300973 3.490406 4.247786 4.015360 0.966166 0.000000 3.501630 3.410978 3.544342 4.874866 2.981934 3.513697 2.031585 2.158818 4.211197 6.763280 0.991626 1.563037 4.681409 4.582571 0.000000 3.443284 3.691331 4.791049 3.168806 2.932207 2.003395 3.654483 6.407907 7.318891 2.309104 4.932790 4.953949 0.986579 1.555284 5.305303 0.000000 3.729741 3.537756 2.825625 4.867526 4.473593 5.346828 4.138867 1.778162 0.965648 7.515597 4.057726 4.930965 6.761525 6.867657 3.443040 6.959215 0.000000 2.864522 2.904519 1.866170 3.949539 3.709166 4.614950 3.534401 2.172206 1.537096 6.760652 3.769295 4.689004 6.061928 6.268565 3.332289 6.207920 0.971563 0.000000 4.095872 3.494743 4.011193 5.469640 4.143298 4.675725 3.411398 0.984308 3.272318 7.243076 2.708733 3.163451 5.781825 5.546906 1.720183 6.237251 2.757265 3.055689 0.000000 3.967328 3.082867 4.156586 5.255976 4.122801 4.500720 3.536496 1.546210 3.492266 6.650784 3.126603 3.470999 5.446232 5.111997 2.200542 5.820620 3.181403 3.372601 0.965491 0.000000 3.722466 3.938857 5.009059 2.838513 3.862063 3.237718 4.778334 7.101967 7.493820 0.965641 6.193938 6.403302 2.736974 3.214585 6.447669 1.767928 7.317134 6.499076 7.124727 6.641393 0.000000 2.911597 3.238559 4.130298 1.903207 3.312139 2.918718 4.275503 6.430846 6.649909 1.537495 5.730822 6.074594 2.917503 3.462333 5.941357 2.096041 6.487855 5.641890 6.560666 6.134121 0.971228 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3037,-.7671,-.3054;.0283,-.6741,1.05;.7528,-1.3599,-1.0252;-1.4808,-1.5212,-.468;-.5407,.5882,-.8927;-1.3488,1.0879,-.5095;.2797,1.2152,-.8744;3.171,.2079,.8419;3.4417,-2.089,.7349;-3.9712,-.7075,1.6141;1.5017,2.0971,-.8679;1.2647,3.0146,-.6802;-2.6111,1.7959,.0272;-2.3909,2.3017,.8203;2.0683,1.8014,-.1097;-3.1628,1.04,.3395;3.3542,-1.3871,.0775;2.465,-1.502,-.2967;3.0202,1.1287,1.1554;2.4389,1.0389,1.921;-3.8896,-.538,.667;-3.1179,-1.0551,.3833; 1.2113503 0.5242029 0.4347473 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= 498 RedAO= T EigKep= 5.33D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.592815043353 -783.609868932634 -0.017053889281 -783.627204175584 -0.017335242950 -783.627343036794 -0.000138861209 -783.627352886161 -0.000009849367 -783.627353697162 -0.000000811001 -783.627353729479 -0.000000032318 -783.627353738862 -0.000000009383 -783.627353738872 -0.000000000009 -783.627353738946 -0.000000000075 -783.627353739 10 7.809454613602e+02 -3.187249552247e+03 9.586508963385e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2632.600S Fri Sep 30 03:42:03 2022 -24.65565 -24.65524 -24.64694 -19.16454 -19.13753 -19.13612 -19.13480 -19.13267 -19.12642 -6.86369 -1.20869 -1.16777 -1.16167 -1.06443 -1.02985 -1.02623 -1.01971 -1.01431 -1.00568 -0.59516 -0.58381 -0.54979 -0.54427 -0.53961 -0.53725 -0.53158 -0.53017 -0.50690 -0.50215 -0.44128 -0.43160 -0.43055 -0.42030 -0.41354 -0.40891 -0.40536 -0.40474 -0.39297 -0.38866 -0.37939 -0.37046 -0.33971 -0.33702 -0.33009 -0.32968 -0.32566 -0.00643 0.01404 0.02390 0.03288 0.06449 0.07485 0.07912 0.09652 0.10314 0.12253 0.12764 0.13223 0.13947 0.14657 0.15306 0.15830 0.15929 0.16493 0.16526 0.17036 0.18178 0.18482 0.19649 0.19782 0.20330 0.21593 0.21855 0.22575 0.23614 0.24162 0.24536 0.25338 0.25684 0.25968 0.26735 0.27118 0.27751 0.27929 0.28852 0.29830 0.30104 0.30537 0.31659 0.33095 0.33813 0.35158 0.36008 0.37228 0.37578 0.39779 0.40917 0.41472 0.42637 0.43186 0.44954 0.46266 0.47807 0.48596 0.49374 0.50260 0.50750 0.51210 0.52382 0.53661 0.53908 0.55671 0.55933 0.56646 0.57637 0.59048 0.60526 0.61175 0.62339 0.63934 0.65028 0.65407 0.66954 0.67412 0.69008 0.70246 0.71629 0.73096 0.74205 0.74311 0.76598 0.76962 0.79825 0.80548 0.81306 0.82018 0.83179 0.83982 0.84413 0.85462 0.86306 0.88078 0.89319 0.90567 0.91829 0.93156 0.93730 0.95141 0.97064 0.97118 0.97989 0.98705 1.00604 1.01461 1.02288 1.02638 1.03328 1.03986 1.04989 1.06353 1.07520 1.08837 1.10009 1.10269 1.11237 1.11783 1.12601 1.13238 1.15367 1.17083 1.17345 1.18798 1.19416 1.20755 1.21234 1.21770 1.23046 1.23591 1.24884 1.26860 1.28234 1.29050 1.29284 1.30355 1.31448 1.32241 1.32758 1.33660 1.34644 1.35193 1.37406 1.39651 1.40079 1.42772 1.43033 1.44082 1.44582 1.45430 1.47158 1.47954 1.48413 1.50905 1.51205 1.52938 1.54690 1.55889 1.57415 1.57945 1.59507 1.61080 1.61886 1.62323 1.63676 1.64430 1.65670 1.66791 1.68117 1.69188 1.70525 1.72578 1.72665 1.77397 1.79102 1.81442 1.81820 1.83521 1.86494 1.87924 1.91915 1.94400 2.00788 2.02297 2.03937 2.09156 2.13448 2.16888 2.17019 2.22090 2.25451 2.26642 2.28224 2.31485 2.32978 2.34415 2.41970 2.52289 2.57519 2.62287 2.63471 2.68056 2.69206 2.71197 2.73672 2.77088 2.77933 2.78513 2.80172 2.81679 2.82561 2.84849 2.86882 2.89928 2.96299 3.06633 3.11741 3.12425 3.12932 3.16568 3.16790 3.17074 3.19206 3.22471 3.26690 3.29794 3.30718 3.31155 3.32323 3.34440 3.34961 3.37770 3.39138 3.40172 3.41586 3.43529 3.44211 3.45769 3.47862 3.48716 3.49372 3.51761 3.52451 3.54303 3.59035 3.61357 3.65540 3.68708 3.70727 3.72739 3.78647 3.81170 3.81613 3.85288 4.01545 4.01996 4.02393 4.04408 4.05341 4.08962 4.12580 4.13445 4.15161 4.16822 4.18873 4.21102 4.23473 4.28284 4.29053 4.32167 4.33714 4.35745 4.45150 4.61275 4.62320 4.62615 4.63460 4.64820 4.65480 4.66129 4.67520 4.68610 4.72046 4.73048 4.74187 4.74693 4.76609 4.79600 4.80502 4.82613 4.84573 4.84960 4.87004 4.88507 4.89248 4.94204 4.95441 4.95922 4.99418 5.00893 5.01687 5.03931 5.04152 5.05789 5.08964 5.10456 5.11209 5.12489 5.15202 5.16184 5.17522 5.18507 5.20143 5.20678 5.24855 5.26718 5.28817 5.29625 5.30065 5.31443 5.32330 5.35176 5.36048 5.37483 5.39891 5.40824 5.43337 5.43911 5.44065 5.45358 5.49331 5.53532 5.55529 5.56823 5.58256 5.59387 5.59885 5.60902 5.63429 5.66680 5.68184 5.69585 5.71547 5.72101 5.75185 5.75581 5.80668 5.81150 5.81445 5.87805 5.91065 5.93931 6.08441 6.41148 6.45363 6.47359 6.51350 6.52841 6.57121 6.64184 6.64247 6.64466 6.65301 6.69642 6.71105 6.72367 6.74643 6.75912 6.79339 6.85733 6.90450 6.91547 6.93244 6.94248 6.95147 6.97998 6.99525 7.00008 7.00928 7.03174 7.03683 7.06098 7.07919 7.09982 7.14528 7.16543 7.22608 7.34913 7.36436 7.39297 7.43233 7.45882 7.64400 8.04566 8.05031 14.35661 14.37257 14.38271 14.38693 14.39296 14.39846 14.40450 14.41469 14.42010 14.42195 14.43942 14.44211 14.44763 14.45518 14.45901 14.46331 14.48108 14.57479 14.66545 14.67025 14.67410 14.67754 14.68213 14.78147 14.94365 15.03925 15.04532 15.06768 15.07440 15.07677 15.99753 19.32502 19.34324 19.35433 19.36358 19.37514 19.38578 19.40018 19.43521 19.44997 19.46696 19.48273 19.56135 19.57206 19.61026 19.62666 49.99783 50.00866 50.02235 50.02932 50.03908 50.10955 66.98114 67.06112 67.06913 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 B F F F O H H H H H O H O H H H O H O H O H 1.275654 -0.447155 -0.462766 -0.466543 -1.207759 0.687218 0.686286 0.474521 0.292562 0.291343 -0.829288 0.298864 -0.790373 0.289266 0.525388 0.489506 -0.712119 0.383104 -0.743298 0.277757 -0.703098 0.390931 -0.00000 -1.8675 3.8714 6.4650 7.7635 -75.2767 -50.1925 -58.5257 -6.8339 -5.2804 -1.2393 -13.9451 11.1391 2.8059 -6.8339 -5.2804 -1.2393 -29.0604 28.3931 25.1620 12.9099 -28.6907 54.7356 -16.7888 -1.0821 19.1492 -14.8197 -2372.6372 -545.3186 -249.0875 -83.2474 -106.6833 -24.2987 -11.7241 -15.1003 10.7118 -435.2508 -299.2914 -156.4909 -47.4902 -10.5349 -8.3926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-327 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6273537 RMSD=2.568e-09 Dipole=-2.0378623,-1.5864899,1.630799 Quadrupole=-6.8005032,6.2815924,0.5189109,6.7550913,-5.1947722,4.0849391 PG=C01 [X(B1F3H12O6)] 0 0.7025406192 0.4418736554 0.2072347957 0 -0.4666992447 0.6057776974 0.9568140851 0 0.8751873077 1.5318285743 -0.6690649435 0 1.8161212105 0.3280285401 1.0603762077 0 0.6339177634 -0.7974874812 -0.6275823129 0 0.5973517615 -1.6727402912 -0.0963643196 0 -0.1218518991 -0.8015924017 -1.3314561848 0 -2.4850687955 1.7935288132 -1.3264277184 0 -1.5298903252 3.7843610891 -0.6302302645 0 1.4042339273 -1.7653965663 3.6386385694 0 -1.2097002484 -0.766856381 -2.3737227359 0 -1.6194539451 -1.6357577324 -2.4747074432 0 0.6156735426 -2.9837575811 0.718150198 0 -0.2861901799 -3.2319290563 0.9600789714 0 -1.9214175628 -0.1681322506 -2.0297604796 0 1.04882673 -2.7056440386 1.559797223 0 -1.340054758 3.1539322111 -1.3366278454 0 -0.528904396 2.6984965484 -1.0563646074 0 -3.0320885784 0.9774698663 -1.3870824663 0 -3.1964545044 0.7195225418 -0.4713210748 0 1.9396317698 -1.8775522595 2.8428789646 0 1.9355359016 -1.0077319188 2.4108138521