Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF3 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.123,-.5588,-.1604;-1.0873,-1.1272,.1752;-.0612,.7281,-.7093;.9505,-.4657,.9496;.7621,-1.3766,-1.243;-1.4191,1.4832,-.1078;1.7813,-1.0474,-1.6876;3.381,.4233,.6733;-1.1249,1.8191,3.4044;-3.6625,-.8826,-.2055;2.8771,-.6832,-2.0971;2.8289,-.1019,-2.864;-2.1974,1.6782,.4711;-1.8964,1.4931,1.4365;3.3793,-.2161,-1.3592;-2.9557,1.0266,.2072;-1.3938,1.1248,2.7959;-.7016,.4546,2.8003;3.9652,.4852,-.0886;4.8483,.2569,.2147;-3.9537,.0343,-.2284;-4.8697,.0612,.0619;.6905,-2.331,-1.1243; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141314/Gau-26068.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141314/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3786 1.4112 1.3876 1.4998 1.6661 1.1597 0.9644 0.9894 1.2252 0.9621 0.9616 0.9623 0.9636 1.0074 1.0281 1.034 1.4954 1.5651 1.4733 0.9635 0.9612 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.8595 110.889 108.9664 109.1326 105.7887 111.0934 112.2875 119.7688 114.7793 113.1615 160.3363 113.6166 109.8114 109.1567 106.4743 107.6623 109.9343 119.432 107.3692 114.6429 112.7503 107.0275 119.5776 115.4487 107.9383 122.5031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 176.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2407 171.5472 175.589 179.5183 180.9519 179.0987 181.6178 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 29.6257 -92.791 147.6077 178.3836 -41.8769 59.1443 -161.1163 -59.159 80.5805 13.8189 -91.8135 30.3287 129.0672 -108.7906 39.6902 -78.1683 2.7093 128.557 126.0522 -108.1001 101.5453 -27.3597 -143.5953 87.4997 54.1296 -170.3525 -60.2785 75.2394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 676.0441268480 23 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= 298 RedAO= T EigKep= 1.62D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 32 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00193 0.00216 0.00291 0.00397 0.00482 0.00523 0.00914 0.01169 0.01530 0.01760 0.01979 0.02515 0.02730 0.02880 0.03470 0.03660 0.03800 0.04435 0.04589 0.04881 0.05375 0.06358 0.07697 0.08010 0.09250 0.10389 0.11109 0.11331 0.11973 0.12124 0.13308 0.14090 0.14458 0.14742 0.15883 0.16158 0.16202 0.16616 0.18290 0.20798 0.22387 0.25336 0.26723 0.28295 0.30092 0.39986 0.41870 0.42401 0.43385 0.46159 0.46683 0.47874 0.52844 0.54571 0.54961 0.55021 0.55148 0.55183 0.55285 0.56128 0.60961 0.67661 -6.59239028e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D27 D28 2.62479 2.66018 2.69176 2.81217 3.33295 2.20382 1.82290 1.85959 2.32792 1.82798 1.81992 1.82637 1.82385 1.89531 1.94198 1.95084 2.84825 3.03686 2.80679 1.83265 1.82000 1.82002 1.94918 1.91750 1.90719 1.88785 1.87504 1.92675 2.03395 2.10209 2.00888 2.00877 2.61235 2.02756 1.88257 1.92327 1.84586 1.86168 1.90183 2.22546 1.90665 2.00466 1.95027 1.88993 2.22075 1.98955 1.91252 2.27021 3.05971 2.95705 2.84567 2.96899 3.12067 3.17629 3.08187 3.17138 0.66590 -1.44624 2.75699 -3.07149 -0.54190 1.09406 -2.65954 -0.96079 1.56880 0.15719 -1.56135 0.59604 2.23120 -1.89459 0.78195 -1.24112 0.02421 2.34476 2.18825 -1.77438 2.13132 -0.38438 -2.20831 1.55917 0.96332 -2.71710 -0.97476 1.62800 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00007 -0.00005 0.00006 -0.00009 0.00086 0.00012 0.00000 -0.00006 -0.00020 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00008 0.00003 -0.00034 -0.00021 -0.00009 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00002 -0.00000 0.00008 -0.00004 -0.00020 -0.00029 -0.00000 0.00009 -0.00035 -0.00024 0.00024 0.00003 0.00006 0.00003 0.00001 0.00005 0.00002 -0.00001 0.00009 -0.00000 0.00020 -0.00005 -0.00007 -0.00043 0.00013 0.00021 0.00004 0.00016 0.00010 0.00000 0.00000 0.00011 -0.00070 -0.00065 -0.00064 0.00039 0.00008 0.00038 0.00007 0.00035 0.00004 0.00114 -0.00029 -0.00022 -0.00005 0.00002 -0.00082 -0.00087 0.00016 0.00059 0.00004 0.00047 -0.00003 -0.00018 0.00009 -0.00007 0.00050 -0.00079 0.00037 -0.00092 -0.00005 0.00002 0.00003 0.00008 -0.00034 0.00007 -0.00000 0.00004 0.00005 0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00005 -0.00004 0.00030 -0.00012 0.00022 0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00000 0.00001 -0.00005 0.00004 -0.00008 0.00008 -0.00003 -0.00006 0.00031 0.00005 0.00009 -0.00001 -0.00010 -0.00005 -0.00007 -0.00022 -0.00001 0.00012 0.00013 0.00005 -0.00004 0.00007 0.00001 -0.00001 -0.00020 -0.00002 -0.00010 -0.00018 -0.00005 0.00010 -0.00023 -0.00013 0.00004 0.00005 0.00003 -0.00018 -0.00024 -0.00021 -0.00026 -0.00021 -0.00027 0.00028 -0.00037 -0.00030 -0.00024 -0.00017 -0.00042 -0.00027 -0.00004 0.00009 0.00011 0.00024 0.00017 0.00033 0.00003 0.00019 -0.00001 0.00013 0.00021 0.00035 0.00003 -0.00003 0.00009 -0.00000 0.00052 0.00019 -0.00000 -0.00002 -0.00015 -0.00000 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00004 -0.00034 0.00014 0.00001 0.00001 0.00002 0.00001 -0.00006 0.00002 0.00001 0.00003 -0.00000 -0.00028 -0.00021 -0.00004 0.00003 -0.00004 -0.00020 0.00032 0.00002 -0.00005 -0.00002 -0.00007 -0.00018 0.00002 0.00011 0.00021 0.00005 0.00016 0.00002 -0.00006 -0.00044 -0.00006 0.00018 -0.00006 -0.00002 0.00006 0.00010 -0.00023 -0.00001 -0.00067 -0.00060 -0.00062 0.00021 -0.00016 0.00017 -0.00019 0.00014 -0.00022 0.00142 -0.00066 -0.00052 -0.00028 -0.00015 -0.00124 -0.00113 0.00012 0.00067 0.00015 0.00071 0.00014 0.00015 0.00011 0.00012 0.00049 -0.00066 0.00059 -0.00056 2.62481 2.66015 2.69185 2.81217 3.33346 2.20402 1.82290 1.85957 2.32776 1.82798 1.81992 1.82637 1.82385 1.89536 1.94200 1.95083 2.84821 3.03653 2.80692 1.83266 1.82001 1.82004 1.94919 1.91743 1.90721 1.88786 1.87507 1.92675 2.03368 2.10188 2.00884 2.00880 2.61231 2.02736 1.88289 1.92329 1.84581 1.86166 1.90176 2.22529 1.90667 2.00477 1.95048 1.88997 2.22091 1.98957 1.91246 2.26976 3.05965 2.95724 2.84561 2.96897 3.12073 3.17639 3.08165 3.17136 0.66523 -1.44684 2.75637 -3.07128 -0.54206 1.09423 -2.65974 -0.96065 1.56857 0.15861 -1.56201 0.59552 2.23091 -1.89474 0.78071 -1.24226 0.02433 2.34543 2.18841 -1.77368 2.13146 -0.38424 -2.20820 1.55929 0.96381 -2.71776 -0.97417 1.62744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.001594 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.264974e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.389 1.4077 1.4244 1.4881 1.7637 1.1662 0.9646 0.9841 1.2319 0.9673 0.9631 0.9665 0.9651 1.003 1.0276 1.0323 1.5072 1.607 1.4853 0.9698 0.9631 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.68 109.8644 109.2741 108.1658 107.4317 110.3944 116.5369 120.4409 115.1002 115.0941 149.6764 116.1706 107.8631 110.1954 105.7599 106.6664 108.9667 127.5097 109.243 114.8585 111.7422 108.2848 127.2394 113.9928 109.5796 130.0734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 8 1 1 1 8 1 1 -1 -1 -1 -1 -2 -2 -2 175.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.4267 163.0449 170.1108 178.8014 181.9878 176.5783 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 38.153 -82.8636 157.9638 -175.9832 -31.0488 62.6849 -152.3807 -55.049 89.8854 9.0065 -89.4589 34.1508 127.8383 -108.552 44.8022 -71.1111 1.387 134.3446 125.3778 -101.6646 122.1158 -22.0236 -126.5269 89.3337 55.1943 -155.6785 -55.8495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0206104390 0 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.123,-.5589,-.1604;-1.0873,-1.1272,.1752;-.0612,.7281,-.7093;.9505,-.4657,.9496;.7621,-1.3766,-1.243;-1.4191,1.4832,-.1078;1.7813,-1.0474,-1.6876;3.381,.4233,.6733;-1.1249,1.8191,3.4044;-3.6625,-.8826,-.2055;2.8771,-.6832,-2.0971;2.8289,-.1019,-2.864;-2.1974,1.6782,.4711;-1.8964,1.4931,1.4365;3.3793,-.2161,-1.3592;-2.9557,1.0266,.2072;-1.3938,1.1248,2.7959;-.7016,.4546,2.8003;3.9652,.4852,-.0886;4.8483,.2569,.2147;-3.9537,.0343,-.2284;-4.8698,.0612,.0619;.6905,-2.331,-1.1243; 0.000000 1.378566 0.000000 1.411227 2.297277 0.000000 1.387626 2.278178 2.280510 0.000000 1.499754 2.343853 2.322194 2.381743 0.000000 2.559458 2.646596 1.666085 3.245237 3.771579 0.000000 2.306788 3.421315 2.739441 2.825515 1.159701 4.375219 0.000000 3.503468 4.755861 3.721946 2.602709 3.710872 4.977376 3.208707 0.000000 4.463145 4.371538 4.386827 3.943863 5.947426 3.540492 6.526258 5.450762 0.000000 3.799538 2.614580 3.977146 4.773632 4.571328 3.261841 5.644348 7.217211 5.173966 0.000000 3.369212 4.590969 3.542805 3.611286 2.384045 5.206534 1.225190 3.025401 7.248750 6.810587 0.000000 3.852380 5.062122 3.699260 4.266702 2.919710 5.306108 1.837277 3.618430 7.656138 7.058025 0.963616 0.000000 3.284432 3.031537 2.619063 3.838619 4.585708 0.989429 5.283892 5.721409 3.126424 3.026873 6.158153 6.289347 0.000000 3.292179 3.018564 2.925338 3.489829 4.741579 1.616442 5.453439 5.438530 2.138681 3.385197 6.325262 6.585371 1.028092 0.000000 3.486899 4.809921 3.626434 3.360373 2.865354 5.241988 1.830996 2.130687 6.864585 7.166738 1.007386 1.606387 6.167545 6.210515 0.000000 3.482403 2.851452 3.050795 4.246965 4.658386 1.633687 5.507398 6.382391 3.768525 2.077280 6.500395 6.645899 1.033999 1.688491 6.643087 0.000000 3.724862 3.468956 3.770845 3.381437 5.217014 2.925847 5.907741 5.272181 0.961589 4.264393 6.741686 7.167313 2.521278 1.495370 6.468782 3.024972 0.000000 3.236123 3.089054 3.577997 2.646028 4.673737 3.167019 5.344361 4.603560 1.551165 4.426025 6.171382 6.697670 3.026552 2.089479 5.865592 3.483139 0.963484 0.000000 3.982229 5.310165 4.081208 3.327268 3.880634 5.476066 3.110530 0.962056 6.315853 7.750259 2.565790 3.055981 6.301979 6.140046 1.565143 6.948379 6.119474 5.488691 0.000000 4.809862 6.095003 5.017837 4.031774 4.635770 6.394373 3.837483 1.546287 6.949430 8.596993 3.180163 3.699309 7.192238 6.965039 2.204246 7.841875 6.810238 6.125841 0.961187 0.000000 4.120200 3.118988 3.983067 5.068454 5.025827 2.922081 6.015839 7.400182 4.938117 0.962304 7.118110 7.278039 2.505282 3.022083 7.423967 1.473304 4.109609 4.463851 7.933037 8.815997 0.000000 5.035993 3.966341 4.915468 5.911099 5.957141 3.736036 6.966097 8.281286 5.318493 1.555595 8.076462 8.237545 3.150131 3.575052 8.375174 2.148647 4.548457 5.002720 8.846429 9.721221 0.961269 0.000000 2.095612 2.509641 3.177313 2.801371 0.964352 4.475671 1.776131 4.249230 6.405316 4.678706 2.905618 3.545207 5.192191 5.279520 3.428915 5.132361 5.626206 5.009948 4.441544 5.077105 5.288286 6.168147 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2581,-.3817,-.413;.8968,-.7744,-1.0552;-.0447,-.2631,.977;-.7115,.8325,-.9087;-1.2951,-1.4527,-.5767;1.5264,.1547,1.3417;-2.3365,-1.3262,-.0823;-2.9559,1.8218,-.0382;2.2981,3.268,-.1574;3.2632,-1.7947,-.6135;-3.435,-1.1295,.4233;-3.5194,-1.4867,1.3143;2.4574,.4692,1.2269;2.419,1.2614,.5727;-3.6296,-.1413,.4435;3.0013,-.3055,.8109;2.2742,2.3499,-.4423;1.5185,2.2514,-1.0319;-3.7163,1.4206,.3935;-4.5006,1.8409,.0299;3.6715,-1.4624,.1921;4.6253,-1.5084,.0813;-1.3384,-1.8421,-1.4579; 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0.000000 1.388976 0.000000 1.407707 2.314204 0.000000 1.424420 2.302778 2.293666 0.000000 1.488137 2.346994 2.334802 2.391839 0.000000 2.703858 2.879293 1.763721 3.280148 3.954284 0.000000 2.309365 3.434948 2.798020 2.808563 1.166212 4.550859 0.000000 3.123723 4.282236 3.585304 2.058717 3.369470 4.769553 3.002587 0.000000 4.313210 4.358701 4.372311 3.529548 5.725179 3.665385 6.229923 4.570622 0.000000 3.361330 2.145690 3.624564 4.242517 4.285764 3.161479 5.387411 6.276537 4.923140 0.000000 3.375214 4.606272 3.633985 3.558441 2.395958 5.371141 1.231880 2.984060 6.870919 6.569952 0.000000 3.888101 5.140008 3.818252 4.215252 2.972943 5.506274 1.870233 3.633680 7.346910 6.959861 0.965139 0.000000 3.332859 3.187903 2.659954 3.737037 4.694739 0.984052 5.384107 5.338816 3.245588 2.985008 6.245064 6.440142 0.000000 3.253938 3.151843 2.877644 3.267768 4.722731 1.604292 5.386919 4.835155 2.228655 3.287719 6.211702 6.522035 1.027650 0.000000 3.462795 4.770792 3.732630 3.246352 2.835108 5.366103 1.811471 2.161016 6.378527 6.804243 1.002956 1.614236 6.185657 6.011693 0.000000 3.431832 2.881371 3.009167 4.051093 4.719070 1.617648 5.576409 5.874504 3.785850 2.075464 6.570966 6.813247 1.032339 1.676723 6.623394 0.000000 3.440771 3.419623 3.537005 2.844501 4.889025 2.879630 5.484066 4.225278 0.963058 4.033996 6.229139 6.705360 2.524116 1.507228 5.844846 2.990326 0.000000 2.850634 3.031649 3.211483 1.985973 4.205686 3.078250 4.739943 3.351625 1.575949 4.150516 5.453631 6.009452 3.008037 2.107411 5.032328 3.435617 0.969797 0.000000 3.724953 4.986617 4.037486 2.892382 3.670059 5.358855 2.996893 0.967327 5.442376 7.010862 2.581931 3.132744 6.022319 5.608857 1.607038 6.591077 5.112151 4.273898 0.000000 4.582665 5.776259 4.968770 3.606781 4.511613 6.217234 3.829051 1.564568 5.863847 7.814837 3.305405 3.857095 6.822671 6.323178 2.320207 7.407717 5.657174 4.805038 0.963103 0.000000 3.839990 2.824748 3.773766 4.680418 4.887795 2.870959 5.918276 6.669524 4.839020 0.966472 7.048405 7.349744 2.508299 2.994395 7.248625 1.485287 4.005620 4.321241 7.397696 8.220953 0.000000 4.768545 3.664921 4.734481 5.570686 5.773853 3.743496 6.832516 7.581697 5.422453 1.576553 7.980586 8.285478 3.253610 3.710931 8.195386 2.230579 4.667632 5.070492 8.331797 9.139001 0.963112 0.000000 2.088774 2.463648 3.166056 2.875916 0.964638 4.642221 1.801332 3.911326 6.183664 4.334663 2.940491 3.609621 5.282977 5.274154 3.420821 5.156386 5.340865 4.632915 4.242543 4.981910 5.077143 5.885089 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2072,-.53,-.2748;.8989,-.9533,-1.0006;.0825,-.4214,1.0984;-.6324,.7469,-.7414;-1.3022,-1.5269,-.422;1.679,.1982,1.5204;-2.3488,-1.3294,.0529;-2.4515,1.6402,-.3791;1.8161,3.2743,-.4679;2.9654,-1.5001,-.8153;-3.452,-1.0268,.51;-3.6214,-1.2903,1.4229;2.5286,.6128,1.2474;2.2737,1.3795,.6124;-3.5655,-.0355,.409;3.0503,-.1028,.717;1.7189,2.317,-.4293;.8485,2.0697,-.7781;-3.3059,1.5106,.0555;-3.9343,2.1359,-.3208;3.5662,-1.2229,-.1109;4.4708,-1.4523,-.3492;-1.3172,-1.9969,-1.2642; 1.3506525 0.5200795 0.4388927 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.58861784e-01 6.11483138e-01 -3.22772313e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.003478662 -0.003282967 -0.003760389 -0.008999167 -0.002726247 0.001682350 -0.001086233 0.006059115 -0.002923324 0.005647950 0.001734018 0.005689132 -0.000563837 -0.002304040 -0.000717767 -0.000173699 0.000569155 -0.000354982 -0.002253871 -0.000232946 0.001503222 -0.002957052 0.000087275 0.003503793 0.000268564 0.001914234 0.003016841 0.001782395 -0.003360101 -0.000126287 0.002592512 0.000874601 -0.001176804 0.000614222 0.000726940 -0.001821725 0.000108538 -0.000117845 -0.000523888 -0.000856894 0.000323440 -0.001697357 -0.000277032 -0.000110995 -0.001265636 0.001649609 0.001390704 0.000740827 -0.001010322 0.000214394 -0.001429530 0.002745466 -0.003110338 -0.000082648 -0.000295252 -0.000243127 -0.001904550 0.003353018 0.000216141 0.001264839 0.000672740 0.001282191 -0.000068733 -0.003541032 0.000203326 -0.000047870 -0.000899286 -0.000106929 0.000500486 0.008999167 0.002350146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901032325951 -783.901033279275 -0.000000953324 -783.901033276214 0.000000003060 -783.901033293345 -0.000000017131 -783.901033293632 -0.000000000286 -783.901033293661 -0.000000000029 -783.901033294 6 7.815355717544e+02 -3.227125266384e+03 9.711844424850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT9325.700S Wed Jun 28 11:40:00 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.866510 -0.366797 -0.377729 -0.364229 -0.753636 0.345117 0.578035 0.309348 0.319481 0.318128 -0.627514 0.312417 -0.556029 0.484479 0.463866 0.524390 -0.583587 0.320043 -0.586034 0.317043 -0.590261 0.325579 0.321379 1.00000 -24.79893 -24.79892 -24.79399 -19.34660 -19.31593 -19.31380 -19.30046 -19.30033 -19.28560 -7.01921 -1.35617 -1.31243 -1.30995 -1.25285 -1.22363 -1.19355 -1.18997 -1.18586 -1.17187 -0.75569 -0.75003 -0.74897 -0.73790 -0.72716 -0.71490 -0.71399 -0.70190 -0.68191 -0.65797 -0.65135 -0.61197 -0.59952 -0.57273 -0.56782 -0.56407 -0.56086 -0.55086 -0.54807 -0.53923 -0.53199 -0.52212 -0.51440 -0.50321 -0.49475 -0.49370 -0.47985 -0.14377 -0.12418 -0.11469 -0.09604 -0.08763 -0.06761 -0.04339 -0.03961 -0.03314 -0.01428 -0.00669 -0.00259 0.00312 0.01151 0.01218 0.01661 0.02554 0.03362 0.03547 0.04854 0.05040 0.05612 0.06395 0.06485 0.07388 0.07774 0.08724 0.08928 0.09473 0.10056 0.10368 0.11328 0.12645 0.13131 0.13202 0.13897 0.14426 0.14853 0.15852 0.16875 0.18112 0.18897 0.19313 0.20398 0.21392 0.22057 0.23214 0.25329 0.25524 0.27274 0.29433 0.30457 0.32470 0.33932 0.34624 0.35767 0.36277 0.36700 0.36894 0.37704 0.38848 0.39249 0.40749 0.41291 0.41764 0.42958 0.43952 0.44840 0.46450 0.48033 0.49543 0.50970 0.52252 0.61257 0.73775 0.76715 0.77932 0.80359 0.81361 0.82248 0.83232 0.83739 0.84595 0.86127 0.86561 0.87138 0.88049 0.88775 0.90496 0.90629 0.91179 0.93002 0.95301 1.04082 1.05331 1.05752 1.10516 1.11064 1.11751 1.12396 1.14661 1.15797 1.17439 1.19419 1.20708 1.22257 1.23612 1.24564 1.24667 1.26586 1.27257 1.27707 1.28502 1.29478 1.31339 1.31954 1.33406 1.34801 1.35726 1.37322 1.38843 1.42481 1.42935 1.43934 1.46074 1.47415 1.50152 1.53672 1.55973 1.56523 1.58711 1.61638 1.65764 1.70503 1.71162 1.76973 1.80355 1.81386 1.84273 1.84952 1.86558 1.87314 1.89757 1.90278 1.95284 1.98300 2.01219 2.03135 2.05318 2.06558 2.08767 2.10495 2.14311 2.16248 2.18334 2.23239 2.24516 2.31040 2.31904 2.34356 2.39518 2.47396 2.49121 2.50265 2.50732 2.54427 2.58856 2.59193 2.68721 2.70048 2.93285 2.96559 2.97468 2.98020 2.98278 2.99051 3.00684 3.01302 3.08143 3.09931 3.11624 3.12954 3.13705 3.15611 3.19049 3.19995 3.31769 3.43619 3.48987 3.55268 3.55854 3.56377 3.62482 3.62898 3.65665 3.65884 3.66749 3.66881 3.68139 3.68498 3.69776 3.70881 3.71872 3.73617 3.75585 3.76117 3.78401 3.80633 3.83468 3.94323 4.09277 4.10268 4.23493 4.50148 4.52928 4.78010 4.79293 4.80147 4.83377 4.88080 4.94003 5.09583 5.13029 5.20077 5.21269 5.34953 5.47030 5.48231 5.49451 5.51507 5.51844 5.63234 5.77978 6.16271 6.18188 6.25606 6.27248 6.31922 6.36633 6.42083 6.46880 6.49078 14.39571 49.69581 49.70522 49.72796 49.73485 49.74510 49.76487 66.68052 66.69912 66.70409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968295 -0.401728 -0.388871 -0.436381 -0.752102 0.333273 0.583832 0.311082 0.338295 0.326545 -0.617837 0.323066 -0.471242 0.461721 0.447411 0.493613 -0.628104 0.328745 -0.608348 0.325732 -0.616881 0.345546 0.334339 1.00000 -6.04807309e-02 5.36171455e-01 -4.30369483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1537 1.3628 -1.0939 1.7543 -5.0620 -33.2652 -54.2077 -2.9637 -4.0346 -0.9391 25.7829 -2.4203 -23.3627 -2.9637 -4.0346 -0.9391 24.2775 50.0204 1.9776 2.3093 -9.2760 -0.5899 -13.0283 -11.8848 -22.5691 19.9380 -1003.8544 -397.5000 -217.7098 -264.9176 -130.1084 33.0190 -20.2011 -19.7442 -1.1240 -227.2866 -305.6936 -121.0693 -30.9659 -7.5510 15.6075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9010333 6.077E-9 1.322E-5 18.3637561,-13.9272819,-4.4364741,0.0569044,-5.3653207,6.8048999 C01 [X(B1F3H13O6)] 0.2298375 -0.0888104 0.6447039 -0.000044023 0.000016491 -0.000000658 0.000008162 0.000001905 0.000005608 0.000018587 -0.000001167 -0.000002464 0.000008302 0.000002586 0.000025916 -0.000023163 -0.000027314 -0.000008042 -0.000013355 -0.000015773 -0.000005450 0.000033905 0.000002829 -0.000023785 -0.000008139 0.000004529 0.000009088 -0.000004473 0.000010061 0.000001742 0.000003805 -0.000008237 0.000000085 -0.000009175 -0.000003451 -0.000001028 0.000002240 -0.000003925 0.000000977 -0.000010570 0.000015603 0.000019350 -0.000005214 0.000005871 -0.000015135 0.000010420 0.000018777 0.000021386 0.000017170 0.000021760 -0.000007396 0.000003230 -0.000011956 -0.000003052 0.000010579 -0.000005684 0.000005023 0.000004250 -0.000021230 -0.000024351 0.000002291 0.000007257 0.000004652 0.000000502 -0.000015688 -0.000004930 -0.000008963 0.000003444 0.000001887 0.000003633 0.000003313 0.000000576 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.508,-.3434;-1.1745,-1.1551,.0152;-.2539,.7443,-.9335;.8098,-.2989,.8104;.7299,-1.3328,-1.345;-1.5799,1.6833,-.2476;1.7809,-1.0039,-1.7289;2.8134,.1736,.8329;-.7258,1.655,3.3167;-3.3101,-.9478,.0328;2.9186,-.6443,-2.035;2.9876,-.0469,-2.7899;-2.254,1.8116,.4577;-1.7652,1.6406,1.3453;3.3381,-.228,-1.2246;-2.9683,1.0789,.3214;-.934,1.1699,2.5113;-.1814,.6061,2.2741;3.5797,.3289,.2633;4.3762,.2389,.7972;-3.8008,-.1152,.0264;-4.7292,-.2863,.2172;.6054,-2.2855,-1.259; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF3 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.508,-.3434;-1.1745,-1.1551,.0152;-.2539,.7443,-.9335;.8098,-.2989,.8104;.7299,-1.3328,-1.345;-1.5799,1.6833,-.2476;1.7809,-1.0039,-1.7289;2.8134,.1736,.8329;-.7258,1.655,3.3167;-3.3101,-.9478,.0328;2.9186,-.6443,-2.035;2.9876,-.0469,-2.7899;-2.254,1.8116,.4577;-1.7652,1.6406,1.3453;3.3381,-.228,-1.2246;-2.9683,1.0789,.3214;-.934,1.1699,2.5113;-.1814,.6061,2.2741;3.5797,.3289,.2633;4.3762,.2389,.7972;-3.8008,-.1152,.0264;-4.7292,-.2863,.2172;.6054,-2.2855,-1.259; Optimization basicity/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/basicity/gas/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.389 1.4077 1.4244 1.4881 1.7637 1.1662 0.9646 0.9841 1.2319 0.9673 0.9631 0.9665 0.9651 1.003 1.0276 1.0323 1.5072 1.607 1.4853 0.9698 0.9631 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.68 109.8644 109.2741 108.1658 107.4317 110.3944 116.5369 120.4409 115.1002 115.0941 149.6764 116.1706 107.8631 110.1954 105.7599 106.6664 108.9667 127.5097 109.243 114.8585 111.7422 108.2848 127.2394 113.9928 109.5796 130.0734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.3087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.4267 163.0449 170.1108 178.8014 181.9878 176.5783 181.7065 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 38.153 -82.8636 157.9638 -175.9832 -31.0488 62.6849 -152.3807 -55.049 89.8854 9.0065 -89.4589 34.1508 127.8383 -108.552 44.8022 -71.1111 1.387 134.3446 125.3778 -101.6646 122.1158 -22.0236 -126.5269 89.3337 55.1943 -155.6785 -55.8495 93.2777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00089 0.00089 0.00110 0.00131 0.00221 0.00279 0.00332 0.00439 0.00508 0.00819 0.00981 0.01166 0.01322 0.01990 0.02070 0.02309 0.02651 0.02772 0.02837 0.03145 0.03224 0.03513 0.03792 0.04153 0.04324 0.04475 0.04828 0.05202 0.06114 0.06210 0.07396 0.07846 0.08290 0.08693 0.09295 0.09616 0.09727 0.10352 0.11978 0.14349 0.15186 0.18735 0.23142 0.25577 0.26810 0.28603 0.29707 0.36251 0.37141 0.39772 0.41229 0.43514 0.46321 0.50813 0.51781 0.52360 0.52984 0.53051 0.53810 0.53816 0.53846 0.67247 Angle between quadratic step and forces= 71.09 degrees. 1 2 3 0.00144777 0.00000446 0.00000000 0.00000113 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D27 D28 2.62479 2.66018 2.69176 2.81217 3.33295 2.20382 1.82290 1.85959 2.32792 1.82798 1.81992 1.82637 1.82385 1.89531 1.94198 1.95084 2.84825 3.03686 2.80679 1.83265 1.82000 1.82002 1.94918 1.91750 1.90719 1.88785 1.87504 1.92675 2.03395 2.10209 2.00888 2.00877 2.61235 2.02756 1.88257 1.92327 1.84586 1.86168 1.90183 2.22546 1.90665 2.00466 1.95027 1.88993 2.22075 1.98955 1.91252 2.27021 3.05971 2.95705 2.84567 2.96899 3.12067 3.17629 3.08187 3.17138 0.66590 -1.44624 2.75699 -3.07149 -0.54190 1.09406 -2.65954 -0.96079 1.56880 0.15719 -1.56135 0.59604 2.23120 -1.89459 0.78195 -1.24112 0.02421 2.34476 2.18825 -1.77438 2.13132 -0.38438 -2.20831 1.55917 0.96332 -2.71710 -0.97476 1.62800 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00030 0.00063 -0.00081 -0.00074 0.00465 -0.00006 0.00008 -0.00520 0.00012 0.00001 0.00000 0.00006 0.00070 0.00001 -0.00019 0.00017 -0.00374 0.00084 0.00005 0.00000 0.00001 -0.00013 -0.00040 0.00066 -0.00044 0.00014 0.00018 -0.00073 0.00021 -0.00021 0.00085 0.00086 -0.00119 -0.00060 0.00039 -0.00020 -0.00018 -0.00021 -0.00062 -0.00001 0.00010 0.00015 0.00032 0.00056 -0.00015 -0.00005 -0.00019 -0.00080 0.00019 0.00052 -0.00021 0.00033 0.00014 -0.00000 -0.00025 -0.00259 -0.00172 -0.00177 -0.00126 0.00045 -0.00157 0.00014 -0.00122 0.00049 0.00370 0.00147 0.00036 0.00029 -0.00081 -0.00331 -0.00290 -0.00098 0.00058 -0.00260 -0.00104 0.00019 0.00109 -0.00013 0.00078 0.00045 -0.00060 0.00090 -0.00015 0.00007 0.00030 0.00063 -0.00081 -0.00074 0.00465 -0.00006 0.00008 -0.00520 0.00012 0.00001 0.00000 0.00006 0.00070 0.00001 -0.00019 0.00017 -0.00374 0.00084 0.00005 0.00000 0.00001 -0.00013 -0.00040 0.00066 -0.00044 0.00014 0.00018 -0.00073 0.00021 -0.00021 0.00085 0.00086 -0.00119 -0.00060 0.00039 -0.00020 -0.00018 -0.00021 -0.00062 -0.00001 0.00010 0.00015 0.00032 0.00056 -0.00016 -0.00005 -0.00019 -0.00080 0.00019 0.00052 -0.00021 0.00033 0.00014 -0.00000 -0.00025 -0.00259 -0.00172 -0.00177 -0.00126 0.00045 -0.00157 0.00014 -0.00122 0.00049 0.00370 0.00147 0.00036 0.00029 -0.00081 -0.00331 -0.00290 -0.00099 0.00058 -0.00260 -0.00104 0.00019 0.00109 -0.00013 0.00078 0.00045 -0.00060 0.00090 -0.00015 2.62485 2.66048 2.69240 2.81136 3.33221 2.20847 1.82284 1.85967 2.32271 1.82810 1.81993 1.82637 1.82390 1.89601 1.94198 1.95064 2.84842 3.03312 2.80763 1.83270 1.82000 1.82003 1.94906 1.91709 1.90785 1.88741 1.87518 1.92693 2.03322 2.10230 2.00867 2.00962 2.61321 2.02637 1.88196 1.92366 1.84566 1.86150 1.90162 2.22484 1.90664 2.00476 1.95042 1.89024 2.22130 1.98940 1.91248 2.27002 3.05891 2.95724 2.84619 2.96879 3.12100 3.17642 3.08187 3.17112 0.66330 -1.44796 2.75522 -3.07275 -0.54145 1.09249 -2.65940 -0.96201 1.56929 0.16089 -1.55989 0.59640 2.23149 -1.89540 0.77864 -1.24402 0.02322 2.34533 2.18565 -1.77542 2.13151 -0.38329 -2.20844 1.55994 0.96377 -2.71770 -0.97386 1.62785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.004366 0.001449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.671127e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.5259407768 23 23 23 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) -0.0217219254 0.000000 1.388976 0.000000 1.407707 2.314204 0.000000 1.424420 2.302778 2.293666 0.000000 1.488137 2.346994 2.334802 2.391839 0.000000 2.703858 2.879293 1.763721 3.280148 3.954284 0.000000 2.309365 3.434948 2.798020 2.808563 1.166212 4.550859 0.000000 3.123723 4.282236 3.585304 2.058717 3.369470 4.769553 3.002587 0.000000 4.313210 4.358701 4.372311 3.529548 5.725179 3.665385 6.229923 4.570622 0.000000 3.361330 2.145690 3.624564 4.242517 4.285764 3.161479 5.387411 6.276537 4.923140 0.000000 3.375214 4.606272 3.633985 3.558441 2.395958 5.371141 1.231880 2.984060 6.870919 6.569952 0.000000 3.888101 5.140008 3.818252 4.215252 2.972943 5.506274 1.870233 3.633680 7.346910 6.959861 0.965139 0.000000 3.332859 3.187903 2.659954 3.737037 4.694739 0.984052 5.384107 5.338816 3.245588 2.985008 6.245064 6.440142 0.000000 3.253938 3.151843 2.877644 3.267768 4.722731 1.604292 5.386919 4.835155 2.228655 3.287719 6.211702 6.522035 1.027650 0.000000 3.462795 4.770792 3.732630 3.246352 2.835108 5.366103 1.811471 2.161016 6.378527 6.804243 1.002956 1.614236 6.185657 6.011693 0.000000 3.431832 2.881371 3.009167 4.051093 4.719070 1.617648 5.576409 5.874504 3.785850 2.075464 6.570966 6.813247 1.032339 1.676723 6.623394 0.000000 3.440771 3.419623 3.537005 2.844501 4.889025 2.879630 5.484066 4.225278 0.963058 4.033996 6.229139 6.705360 2.524116 1.507228 5.844846 2.990326 0.000000 2.850634 3.031649 3.211483 1.985973 4.205686 3.078250 4.739943 3.351625 1.575949 4.150516 5.453631 6.009452 3.008037 2.107411 5.032328 3.435617 0.969797 0.000000 3.724953 4.986617 4.037486 2.892382 3.670059 5.358855 2.996893 0.967327 5.442376 7.010862 2.581931 3.132744 6.022319 5.608857 1.607038 6.591077 5.112151 4.273898 0.000000 4.582665 5.776259 4.968770 3.606781 4.511613 6.217234 3.829051 1.564568 5.863847 7.814837 3.305405 3.857095 6.822671 6.323178 2.320207 7.407717 5.657174 4.805038 0.963103 0.000000 3.839990 2.824748 3.773766 4.680418 4.887795 2.870959 5.918276 6.669524 4.839020 0.966472 7.048405 7.349744 2.508299 2.994395 7.248625 1.485287 4.005620 4.321241 7.397696 8.220953 0.000000 4.768545 3.664921 4.734481 5.570686 5.773853 3.743496 6.832516 7.581697 5.422453 1.576553 7.980586 8.285478 3.253610 3.710931 8.195386 2.230579 4.667632 5.070492 8.331797 9.139001 0.963112 0.000000 2.088774 2.463648 3.166056 2.875916 0.964638 4.642221 1.801332 3.911326 6.183664 4.334663 2.940491 3.609621 5.282977 5.274154 3.420821 5.156386 5.340865 4.632915 4.242543 4.981910 5.077143 5.885089 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2072,-.53,-.2748;.8989,-.9533,-1.0006;.0825,-.4214,1.0984;-.6324,.7469,-.7414;-1.3022,-1.5269,-.422;1.679,.1982,1.5204;-2.3488,-1.3294,.0529;-2.4515,1.6402,-.3791;1.8161,3.2743,-.4679;2.9654,-1.5001,-.8153;-3.452,-1.0268,.51;-3.6214,-1.2903,1.4229;2.5286,.6128,1.2474;2.2737,1.3795,.6124;-3.5655,-.0355,.409;3.0503,-.1028,.717;1.7189,2.317,-.4293;.8485,2.0697,-.7781;-3.3059,1.5106,.0555;-3.9343,2.1359,-.3208;3.5662,-1.2229,-.1109;4.4708,-1.4523,-.3492;-1.3172,-1.9969,-1.2642; 1.3506525 0.5200795 0.4388927 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= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901033293645 -783.901033294 1 7.815355675455e+02 -3.227125242692e+03 9.711844230013e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.79D+01 8.34D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 2.06D+00 1.62D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.96D-02 1.66D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.44D-05 7.62D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.13D-08 2.37D-05. 49 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.67D-11 7.19D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.24D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.571 -2.291 63.988 -2.118 -0.294 54.892 76.713 -2.562 74.123 -2.399 -0.234 69.735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2875.800S Wed Jun 28 11:46:39 2023 -24.79893 -24.79892 -24.79399 -19.34660 -19.31593 -19.31380 -19.30046 -19.30033 -19.28560 -7.01921 -1.35617 -1.31243 -1.30995 -1.25285 -1.22363 -1.19355 -1.18997 -1.18586 -1.17187 -0.75569 -0.75003 -0.74897 -0.73790 -0.72716 -0.71490 -0.71399 -0.70190 -0.68191 -0.65797 -0.65135 -0.61197 -0.59952 -0.57273 -0.56782 -0.56407 -0.56086 -0.55086 -0.54807 -0.53923 -0.53199 -0.52212 -0.51440 -0.50321 -0.49475 -0.49370 -0.47985 -0.14377 -0.12418 -0.11469 -0.09604 -0.08763 -0.06761 -0.04339 -0.03961 -0.03314 -0.01428 -0.00669 -0.00259 0.00312 0.01151 0.01218 0.01661 0.02554 0.03362 0.03547 0.04854 0.05040 0.05612 0.06395 0.06485 0.07388 0.07774 0.08724 0.08928 0.09473 0.10056 0.10368 0.11328 0.12645 0.13131 0.13202 0.13897 0.14426 0.14853 0.15852 0.16875 0.18112 0.18897 0.19313 0.20398 0.21392 0.22057 0.23214 0.25329 0.25524 0.27274 0.29433 0.30457 0.32470 0.33932 0.34624 0.35767 0.36277 0.36700 0.36894 0.37704 0.38848 0.39249 0.40749 0.41291 0.41764 0.42958 0.43952 0.44840 0.46450 0.48033 0.49543 0.50970 0.52252 0.61257 0.73775 0.76715 0.77932 0.80359 0.81361 0.82248 0.83232 0.83739 0.84595 0.86127 0.86561 0.87138 0.88049 0.88775 0.90496 0.90629 0.91179 0.93002 0.95301 1.04082 1.05331 1.05752 1.10516 1.11064 1.11751 1.12396 1.14661 1.15797 1.17439 1.19419 1.20708 1.22257 1.23612 1.24564 1.24667 1.26586 1.27257 1.27707 1.28502 1.29478 1.31339 1.31954 1.33406 1.34801 1.35726 1.37322 1.38843 1.42481 1.42935 1.43934 1.46074 1.47415 1.50152 1.53672 1.55973 1.56523 1.58711 1.61638 1.65764 1.70503 1.71162 1.76973 1.80355 1.81386 1.84273 1.84952 1.86558 1.87314 1.89757 1.90278 1.95284 1.98300 2.01219 2.03135 2.05318 2.06557 2.08767 2.10495 2.14311 2.16248 2.18334 2.23239 2.24516 2.31040 2.31904 2.34356 2.39518 2.47396 2.49121 2.50265 2.50732 2.54427 2.58856 2.59193 2.68721 2.70048 2.93285 2.96559 2.97468 2.98020 2.98278 2.99051 3.00684 3.01302 3.08143 3.09931 3.11624 3.12954 3.13705 3.15611 3.19049 3.19995 3.31769 3.43619 3.48987 3.55268 3.55854 3.56377 3.62482 3.62898 3.65665 3.65884 3.66749 3.66881 3.68139 3.68498 3.69776 3.70881 3.71872 3.73617 3.75585 3.76117 3.78401 3.80633 3.83468 3.94323 4.09277 4.10268 4.23493 4.50148 4.52928 4.78010 4.79293 4.80147 4.83377 4.88080 4.94003 5.09583 5.13029 5.20077 5.21269 5.34953 5.47030 5.48231 5.49451 5.51508 5.51844 5.63234 5.77978 6.16271 6.18188 6.25606 6.27248 6.31922 6.36633 6.42083 6.46880 6.49078 14.39571 49.69581 49.70522 49.72796 49.73486 49.74510 49.76487 66.68052 66.69912 66.70409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968294 -0.401728 -0.388871 -0.436381 -0.752102 0.333273 0.583832 0.311082 0.338295 0.326545 -0.617837 0.323066 -0.471242 0.461721 0.447411 0.493613 -0.628104 0.328745 -0.608348 0.325731 -0.616881 0.345546 0.334339 1.00000 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 0.968294 -0.401728 -0.388871 -0.436381 0.166069 0.152640 0.817365 0.038936 0.028465 0.055210 1.00000 -6.04807518e-02 5.36171123e-01 -4.30369154e-01 6.95710443e+01 -2.29076272e+00 6.39884084e+01 -2.11816449e+00 -2.93905798e-01 5.48920949e+01 -2.4331 -1.5494 -0.0013 -0.0011 -0.0006 6.0505 16.4787 37.3711 41.5955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.5259407768 23 23 23 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) -0.0217219254 0.000000 1.388976 0.000000 1.407707 2.314204 0.000000 1.424420 2.302778 2.293666 0.000000 1.488137 2.346994 2.334802 2.391839 0.000000 2.703858 2.879293 1.763721 3.280148 3.954284 0.000000 2.309365 3.434948 2.798020 2.808563 1.166212 4.550859 0.000000 3.123723 4.282236 3.585304 2.058717 3.369470 4.769553 3.002587 0.000000 4.313210 4.358701 4.372311 3.529548 5.725179 3.665385 6.229923 4.570622 0.000000 3.361330 2.145690 3.624564 4.242517 4.285764 3.161479 5.387411 6.276537 4.923140 0.000000 3.375214 4.606272 3.633985 3.558441 2.395958 5.371141 1.231880 2.984060 6.870919 6.569952 0.000000 3.888101 5.140008 3.818252 4.215252 2.972943 5.506274 1.870233 3.633680 7.346910 6.959861 0.965139 0.000000 3.332859 3.187903 2.659954 3.737037 4.694739 0.984052 5.384107 5.338816 3.245588 2.985008 6.245064 6.440142 0.000000 3.253938 3.151843 2.877644 3.267768 4.722731 1.604292 5.386919 4.835155 2.228655 3.287719 6.211702 6.522035 1.027650 0.000000 3.462795 4.770792 3.732630 3.246352 2.835108 5.366103 1.811471 2.161016 6.378527 6.804243 1.002956 1.614236 6.185657 6.011693 0.000000 3.431832 2.881371 3.009167 4.051093 4.719070 1.617648 5.576409 5.874504 3.785850 2.075464 6.570966 6.813247 1.032339 1.676723 6.623394 0.000000 3.440771 3.419623 3.537005 2.844501 4.889025 2.879630 5.484066 4.225278 0.963058 4.033996 6.229139 6.705360 2.524116 1.507228 5.844846 2.990326 0.000000 2.850634 3.031649 3.211483 1.985973 4.205686 3.078250 4.739943 3.351625 1.575949 4.150516 5.453631 6.009452 3.008037 2.107411 5.032328 3.435617 0.969797 0.000000 3.724953 4.986617 4.037486 2.892382 3.670059 5.358855 2.996893 0.967327 5.442376 7.010862 2.581931 3.132744 6.022319 5.608857 1.607038 6.591077 5.112151 4.273898 0.000000 4.582665 5.776259 4.968770 3.606781 4.511613 6.217234 3.829051 1.564568 5.863847 7.814837 3.305405 3.857095 6.822671 6.323178 2.320207 7.407717 5.657174 4.805038 0.963103 0.000000 3.839990 2.824748 3.773766 4.680418 4.887795 2.870959 5.918276 6.669524 4.839020 0.966472 7.048405 7.349744 2.508299 2.994395 7.248625 1.485287 4.005620 4.321241 7.397696 8.220953 0.000000 4.768545 3.664921 4.734481 5.570686 5.773853 3.743496 6.832516 7.581697 5.422453 1.576553 7.980586 8.285478 3.253610 3.710931 8.195386 2.230579 4.667632 5.070492 8.331797 9.139001 0.963112 0.000000 2.088774 2.463648 3.166056 2.875916 0.964638 4.642221 1.801332 3.911326 6.183664 4.334663 2.940491 3.609621 5.282977 5.274154 3.420821 5.156386 5.340865 4.632915 4.242543 4.981910 5.077143 5.885089 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2072,-.53,-.2748;.8989,-.9533,-1.0006;.0825,-.4214,1.0984;-.6324,.7469,-.7414;-1.3022,-1.5269,-.422;1.679,.1982,1.5204;-2.3488,-1.3294,.0529;-2.4515,1.6402,-.3791;1.8161,3.2743,-.4679;2.9654,-1.5001,-.8153;-3.452,-1.0268,.51;-3.6214,-1.2903,1.4229;2.5286,.6128,1.2474;2.2737,1.3795,.6124;-3.5655,-.0355,.409;3.0503,-.1028,.717;1.7189,2.317,-.4293;.8485,2.0697,-.7781;-3.3059,1.5106,.0555;-3.9343,2.1359,-.3208;3.5662,-1.2229,-.1109;4.4708,-1.4523,-.3492;-1.3172,-1.9969,-1.2642; 1.3506525 0.5200795 0.4388927 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= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901033293639 -783.901033294 1 7.815355740589e+02 -3.227125246320e+03 9.711844201163e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT45.600S Wed Jun 28 11:46:45 2023 -24.79893 -24.79892 -24.79399 -19.34660 -19.31593 -19.31380 -19.30046 -19.30033 -19.28560 -7.01921 -1.35617 -1.31243 -1.30995 -1.25285 -1.22363 -1.19355 -1.18997 -1.18586 -1.17187 -0.75569 -0.75003 -0.74897 -0.73790 -0.72716 -0.71490 -0.71399 -0.70190 -0.68191 -0.65797 -0.65135 -0.61197 -0.59952 -0.57273 -0.56782 -0.56407 -0.56086 -0.55086 -0.54807 -0.53923 -0.53199 -0.52212 -0.51440 -0.50321 -0.49475 -0.49370 -0.47985 -0.14377 -0.12418 -0.11469 -0.09604 -0.08763 -0.06761 -0.04339 -0.03961 -0.03314 -0.01428 -0.00669 -0.00259 0.00312 0.01151 0.01218 0.01661 0.02554 0.03362 0.03547 0.04854 0.05040 0.05612 0.06395 0.06485 0.07388 0.07774 0.08724 0.08928 0.09473 0.10056 0.10368 0.11328 0.12645 0.13131 0.13202 0.13897 0.14426 0.14853 0.15852 0.16875 0.18112 0.18897 0.19313 0.20398 0.21392 0.22057 0.23214 0.25329 0.25524 0.27274 0.29433 0.30457 0.32470 0.33932 0.34624 0.35767 0.36277 0.36700 0.36894 0.37704 0.38848 0.39249 0.40749 0.41291 0.41764 0.42958 0.43952 0.44840 0.46450 0.48033 0.49543 0.50970 0.52252 0.61257 0.73775 0.76715 0.77932 0.80359 0.81361 0.82248 0.83232 0.83739 0.84595 0.86127 0.86561 0.87138 0.88049 0.88775 0.90496 0.90629 0.91179 0.93002 0.95301 1.04082 1.05331 1.05752 1.10516 1.11064 1.11751 1.12396 1.14661 1.15797 1.17439 1.19419 1.20708 1.22257 1.23612 1.24564 1.24667 1.26586 1.27257 1.27707 1.28502 1.29478 1.31339 1.31954 1.33406 1.34801 1.35726 1.37322 1.38843 1.42481 1.42935 1.43934 1.46074 1.47415 1.50152 1.53672 1.55973 1.56523 1.58711 1.61637 1.65764 1.70503 1.71162 1.76973 1.80355 1.81386 1.84273 1.84952 1.86558 1.87314 1.89757 1.90278 1.95284 1.98300 2.01219 2.03135 2.05318 2.06557 2.08767 2.10495 2.14311 2.16248 2.18334 2.23239 2.24516 2.31040 2.31904 2.34356 2.39518 2.47396 2.49121 2.50265 2.50732 2.54427 2.58856 2.59193 2.68721 2.70048 2.93285 2.96559 2.97468 2.98020 2.98278 2.99051 3.00684 3.01302 3.08143 3.09931 3.11624 3.12954 3.13705 3.15611 3.19049 3.19995 3.31769 3.43619 3.48987 3.55268 3.55854 3.56377 3.62482 3.62898 3.65665 3.65884 3.66749 3.66881 3.68139 3.68498 3.69776 3.70881 3.71872 3.73617 3.75585 3.76117 3.78401 3.80633 3.83468 3.94323 4.09277 4.10268 4.23493 4.50148 4.52928 4.78010 4.79293 4.80147 4.83377 4.88080 4.94003 5.09583 5.13029 5.20077 5.21269 5.34953 5.47030 5.48231 5.49451 5.51507 5.51844 5.63234 5.77978 6.16271 6.18188 6.25606 6.27248 6.31922 6.36633 6.42083 6.46880 6.49078 14.39571 49.69581 49.70522 49.72796 49.73485 49.74510 49.76487 66.68052 66.69912 66.70409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968295 -0.401728 -0.388871 -0.436381 -0.752103 0.333273 0.583832 0.311082 0.338295 0.326545 -0.617837 0.323066 -0.471242 0.461721 0.447411 0.493613 -0.628104 0.328745 -0.608349 0.325732 -0.616881 0.345546 0.334339 1.00000 -0.1537 1.3628 -1.0939 1.7543 -5.0620 -33.2652 -54.2076 -2.9637 -4.0346 -0.9391 25.7830 -2.4203 -23.3627 -2.9637 -4.0346 -0.9391 24.2775 50.0204 1.9776 2.3093 -9.2761 -0.5899 -13.0283 -11.8848 -22.5691 19.9380 -1003.8543 -397.4999 -217.7098 -264.9176 -130.1084 33.0190 -20.2011 -19.7442 -1.1240 -227.2865 -305.6936 -121.0693 -30.9659 -7.5510 15.6075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF3 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9010333 RMSD=2.197e-09 Dipole=0.2298376,-0.0888107,0.6447039 Quadrupole=18.3637571,-13.9272829,-4.4364742,0.0569037,-5.3653195,6.8049003 PG=C01 [X(B1F3H13O6)] 0 0.0010793611 -0.5080459352 -0.3433864182 0 -1.1744786804 -1.1551274312 0.0152281714 0 -0.2538509819 0.744295473 -0.9335475245 0 0.8098013702 -0.2988914748 0.8103878421 0 0.7299036704 -1.3327831903 -1.3449722312 0 -1.5799154654 1.683331645 -0.2476361698 0 1.7808573136 -1.0039293547 -1.7289029885 0 2.8134490896 0.1735530448 0.8328970735 0 -0.7258080826 1.6550354288 3.3167359738 0 -3.3100568692 -0.9478100555 0.0328108016 0 2.9186174218 -0.644279143 -2.0349776439 0 2.9875911442 -0.046932765 -2.7899039659 0 -2.2539894207 1.8116191273 0.4577180002 0 -1.7651926487 1.6405757261 1.3453475108 0 3.3381368189 -0.2280314359 -1.2246308206 0 -2.9682954646 1.0788760965 0.3214146651 0 -0.9339968334 1.1699211896 2.5112527277 0 -0.1813946549 0.6061169768 2.2741430472 0 3.579718516 0.3289238944 0.2633240646 0 4.3762454292 0.2388539646 0.7971770603 0 -3.8008289241 -0.1152419873 0.0263749908 0 -4.7292020491 -0.2863486854 0.217242852 0 0.6054283788 -2.2854896828 -1.2590453425 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.508,-.3434;-1.1745,-1.1551,.0152;-.2539,.7443,-.9335;.8098,-.2989,.8104;.7299,-1.3328,-1.345;-1.5799,1.6833,-.2476;1.7809,-1.0039,-1.7289;2.8134,.1736,.8329;-.7258,1.655,3.3167;-3.3101,-.9478,.0328;2.9186,-.6443,-2.035;2.9876,-.0469,-2.7899;-2.254,1.8116,.4577;-1.7652,1.6406,1.3453;3.3381,-.228,-1.2246;-2.9683,1.0789,.3214;-.934,1.1699,2.5113;-.1814,.6061,2.2741;3.5797,.3289,.2633;4.3762,.2389,.7972;-3.8008,-.1152,.0264;-4.7292,-.2863,.2172;.6054,-2.2855,-1.259; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.5259407768 23 23 23 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) -0.0217219254 0.000000 1.388976 0.000000 1.407707 2.314204 0.000000 1.424420 2.302778 2.293666 0.000000 1.488137 2.346994 2.334802 2.391839 0.000000 2.703858 2.879293 1.763721 3.280148 3.954284 0.000000 2.309365 3.434948 2.798020 2.808563 1.166212 4.550859 0.000000 3.123723 4.282236 3.585304 2.058717 3.369470 4.769553 3.002587 0.000000 4.313210 4.358701 4.372311 3.529548 5.725179 3.665385 6.229923 4.570622 0.000000 3.361330 2.145690 3.624564 4.242517 4.285764 3.161479 5.387411 6.276537 4.923140 0.000000 3.375214 4.606272 3.633985 3.558441 2.395958 5.371141 1.231880 2.984060 6.870919 6.569952 0.000000 3.888101 5.140008 3.818252 4.215252 2.972943 5.506274 1.870233 3.633680 7.346910 6.959861 0.965139 0.000000 3.332859 3.187903 2.659954 3.737037 4.694739 0.984052 5.384107 5.338816 3.245588 2.985008 6.245064 6.440142 0.000000 3.253938 3.151843 2.877644 3.267768 4.722731 1.604292 5.386919 4.835155 2.228655 3.287719 6.211702 6.522035 1.027650 0.000000 3.462795 4.770792 3.732630 3.246352 2.835108 5.366103 1.811471 2.161016 6.378527 6.804243 1.002956 1.614236 6.185657 6.011693 0.000000 3.431832 2.881371 3.009167 4.051093 4.719070 1.617648 5.576409 5.874504 3.785850 2.075464 6.570966 6.813247 1.032339 1.676723 6.623394 0.000000 3.440771 3.419623 3.537005 2.844501 4.889025 2.879630 5.484066 4.225278 0.963058 4.033996 6.229139 6.705360 2.524116 1.507228 5.844846 2.990326 0.000000 2.850634 3.031649 3.211483 1.985973 4.205686 3.078250 4.739943 3.351625 1.575949 4.150516 5.453631 6.009452 3.008037 2.107411 5.032328 3.435617 0.969797 0.000000 3.724953 4.986617 4.037486 2.892382 3.670059 5.358855 2.996893 0.967327 5.442376 7.010862 2.581931 3.132744 6.022319 5.608857 1.607038 6.591077 5.112151 4.273898 0.000000 4.582665 5.776259 4.968770 3.606781 4.511613 6.217234 3.829051 1.564568 5.863847 7.814837 3.305405 3.857095 6.822671 6.323178 2.320207 7.407717 5.657174 4.805038 0.963103 0.000000 3.839990 2.824748 3.773766 4.680418 4.887795 2.870959 5.918276 6.669524 4.839020 0.966472 7.048405 7.349744 2.508299 2.994395 7.248625 1.485287 4.005620 4.321241 7.397696 8.220953 0.000000 4.768545 3.664921 4.734481 5.570686 5.773853 3.743496 6.832516 7.581697 5.422453 1.576553 7.980586 8.285478 3.253610 3.710931 8.195386 2.230579 4.667632 5.070492 8.331797 9.139001 0.963112 0.000000 2.088774 2.463648 3.166056 2.875916 0.964638 4.642221 1.801332 3.911326 6.183664 4.334663 2.940491 3.609621 5.282977 5.274154 3.420821 5.156386 5.340865 4.632915 4.242543 4.981910 5.077143 5.885089 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2072,-.53,-.2748;.8989,-.9533,-1.0006;.0825,-.4214,1.0984;-.6324,.7469,-.7414;-1.3022,-1.5269,-.422;1.679,.1982,1.5204;-2.3488,-1.3294,.0529;-2.4515,1.6402,-.3791;1.8161,3.2743,-.4679;2.9654,-1.5001,-.8153;-3.452,-1.0268,.51;-3.6214,-1.2903,1.4229;2.5286,.6128,1.2474;2.2737,1.3795,.6124;-3.5655,-.0355,.409;3.0503,-.1028,.717;1.7189,2.317,-.4293;.8485,2.0697,-.7781;-3.3059,1.5106,.0555;-3.9343,2.1359,-.3208;3.5662,-1.2229,-.1109;4.4708,-1.4523,-.3492;-1.3172,-1.9969,-1.2642; 1.3506525 0.5200795 0.4388927 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= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901033293639 -783.901033294 1 7.815355740588e+02 -3.227125246320e+03 9.711844201163e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT863.100S Wed Jun 28 11:48:48 2023 -24.79893 -24.79892 -24.79399 -19.34660 -19.31593 -19.31380 -19.30046 -19.30033 -19.28560 -7.01921 -1.35617 -1.31243 -1.30995 -1.25285 -1.22363 -1.19355 -1.18997 -1.18586 -1.17187 -0.75569 -0.75003 -0.74897 -0.73790 -0.72716 -0.71490 -0.71399 -0.70190 -0.68191 -0.65797 -0.65135 -0.61197 -0.59952 -0.57273 -0.56782 -0.56407 -0.56086 -0.55086 -0.54807 -0.53923 -0.53199 -0.52212 -0.51440 -0.50321 -0.49475 -0.49370 -0.47985 -0.14377 -0.12418 -0.11469 -0.09604 -0.08763 -0.06761 -0.04339 -0.03961 -0.03314 -0.01428 -0.00669 -0.00259 0.00312 0.01151 0.01218 0.01661 0.02554 0.03362 0.03547 0.04854 0.05040 0.05612 0.06395 0.06485 0.07388 0.07774 0.08724 0.08928 0.09473 0.10056 0.10368 0.11328 0.12645 0.13131 0.13202 0.13897 0.14426 0.14853 0.15852 0.16875 0.18112 0.18897 0.19313 0.20398 0.21392 0.22057 0.23214 0.25329 0.25524 0.27274 0.29433 0.30457 0.32470 0.33932 0.34624 0.35767 0.36277 0.36700 0.36894 0.37704 0.38848 0.39249 0.40749 0.41291 0.41764 0.42958 0.43952 0.44840 0.46450 0.48033 0.49543 0.50970 0.52252 0.61257 0.73775 0.76715 0.77932 0.80359 0.81361 0.82248 0.83232 0.83739 0.84595 0.86127 0.86561 0.87138 0.88049 0.88775 0.90496 0.90629 0.91179 0.93002 0.95301 1.04082 1.05331 1.05752 1.10516 1.11064 1.11751 1.12396 1.14661 1.15797 1.17439 1.19419 1.20708 1.22257 1.23612 1.24564 1.24667 1.26586 1.27257 1.27707 1.28502 1.29478 1.31339 1.31954 1.33406 1.34801 1.35726 1.37322 1.38843 1.42481 1.42935 1.43934 1.46074 1.47415 1.50152 1.53672 1.55973 1.56523 1.58711 1.61637 1.65764 1.70503 1.71162 1.76973 1.80355 1.81386 1.84273 1.84952 1.86558 1.87314 1.89757 1.90278 1.95284 1.98300 2.01219 2.03135 2.05318 2.06557 2.08767 2.10495 2.14311 2.16248 2.18334 2.23239 2.24516 2.31040 2.31904 2.34356 2.39518 2.47396 2.49121 2.50265 2.50732 2.54427 2.58856 2.59193 2.68721 2.70048 2.93285 2.96559 2.97468 2.98020 2.98278 2.99051 3.00684 3.01302 3.08143 3.09931 3.11624 3.12954 3.13705 3.15611 3.19049 3.19995 3.31769 3.43619 3.48987 3.55268 3.55854 3.56377 3.62482 3.62898 3.65665 3.65884 3.66749 3.66881 3.68139 3.68498 3.69776 3.70881 3.71872 3.73617 3.75585 3.76117 3.78401 3.80633 3.83468 3.94323 4.09277 4.10268 4.23493 4.50148 4.52928 4.78010 4.79293 4.80147 4.83377 4.88080 4.94003 5.09583 5.13029 5.20077 5.21269 5.34953 5.47030 5.48231 5.49451 5.51507 5.51844 5.63234 5.77978 6.16271 6.18188 6.25606 6.27248 6.31922 6.36633 6.42083 6.46880 6.49078 14.39571 49.69581 49.70522 49.72796 49.73485 49.74510 49.76487 66.68052 66.69912 66.70409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.968295 -0.401728 -0.388871 -0.436381 -0.752103 0.333273 0.583832 0.311082 0.338295 0.326545 -0.617837 0.323066 -0.471242 0.461721 0.447411 0.493613 -0.628104 0.328745 -0.608349 0.325732 -0.616881 0.345546 0.334339 1.00000 -0.1537 1.3628 -1.0939 1.7543 -5.0620 -33.2652 -54.2076 -2.9637 -4.0346 -0.9391 25.7830 -2.4203 -23.3627 -2.9637 -4.0346 -0.9391 24.2775 50.0204 1.9776 2.3093 -9.2761 -0.5899 -13.0283 -11.8848 -22.5691 19.9380 -1003.8543 -397.4999 -217.7098 -264.9176 -130.1084 33.0190 -20.2011 -19.7442 -1.1240 -227.2865 -305.6936 -121.0693 -30.9659 -7.5510 15.6075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF3 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9010333 RMSD=2.197e-09 Dipole=0.2298376,-0.0888107,0.6447039 Quadrupole=18.3637571,-13.9272829,-4.4364742,0.0569037,-5.3653195,6.8049003 PG=C01 [X(B1F3H13O6)] 0 0.0010793611 -0.5080459352 -0.3433864182 0 -1.1744786804 -1.1551274312 0.0152281714 0 -0.2538509819 0.744295473 -0.9335475245 0 0.8098013702 -0.2988914748 0.8103878421 0 0.7299036704 -1.3327831903 -1.3449722312 0 -1.5799154654 1.683331645 -0.2476361698 0 1.7808573136 -1.0039293547 -1.7289029885 0 2.8134490896 0.1735530448 0.8328970735 0 -0.7258080826 1.6550354288 3.3167359738 0 -3.3100568692 -0.9478100555 0.0328108016 0 2.9186174218 -0.644279143 -2.0349776439 0 2.9875911442 -0.046932765 -2.7899039659 0 -2.2539894207 1.8116191273 0.4577180002 0 -1.7651926487 1.6405757261 1.3453475108 0 3.3381368189 -0.2280314359 -1.2246308206 0 -2.9682954646 1.0788760965 0.3214146651 0 -0.9339968334 1.1699211896 2.5112527277 0 -0.1813946549 0.6061169768 2.2741430472 0 3.579718516 0.3289238944 0.2633240646 0 4.3762454292 0.2388539646 0.7971770603 0 -3.8008289241 -0.1152419873 0.0263749908 0 -4.7292020491 -0.2863486854 0.217242852 0 0.6054283788 -2.2854896828 -1.2590453425 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.508,-.3434;-1.1745,-1.1551,.0152;-.2539,.7443,-.9335;.8098,-.2989,.8104;.7299,-1.3328,-1.345;-1.5799,1.6833,-.2476;1.7809,-1.0039,-1.7289;2.8134,.1736,.8329;-.7258,1.655,3.3167;-3.3101,-.9478,.0328;2.9186,-.6443,-2.035;2.9876,-.0469,-2.7899;-2.254,1.8116,.4577;-1.7652,1.6406,1.3453;3.3381,-.228,-1.2246;-2.9683,1.0789,.3214;-.934,1.1699,2.5113;-.1814,.6061,2.2741;3.5797,.3289,.2633;4.3762,.2389,.7972;-3.8008,-.1152,.0264;-4.7292,-.2863,.2172;.6054,-2.2855,-1.259; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 690.5259407768 23 23 23 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) -0.0217219254 0.000000 1.388976 0.000000 1.407707 2.314204 0.000000 1.424420 2.302778 2.293666 0.000000 1.488137 2.346994 2.334802 2.391839 0.000000 2.703858 2.879293 1.763721 3.280148 3.954284 0.000000 2.309365 3.434948 2.798020 2.808563 1.166212 4.550859 0.000000 3.123723 4.282236 3.585304 2.058717 3.369470 4.769553 3.002587 0.000000 4.313210 4.358701 4.372311 3.529548 5.725179 3.665385 6.229923 4.570622 0.000000 3.361330 2.145690 3.624564 4.242517 4.285764 3.161479 5.387411 6.276537 4.923140 0.000000 3.375214 4.606272 3.633985 3.558441 2.395958 5.371141 1.231880 2.984060 6.870919 6.569952 0.000000 3.888101 5.140008 3.818252 4.215252 2.972943 5.506274 1.870233 3.633680 7.346910 6.959861 0.965139 0.000000 3.332859 3.187903 2.659954 3.737037 4.694739 0.984052 5.384107 5.338816 3.245588 2.985008 6.245064 6.440142 0.000000 3.253938 3.151843 2.877644 3.267768 4.722731 1.604292 5.386919 4.835155 2.228655 3.287719 6.211702 6.522035 1.027650 0.000000 3.462795 4.770792 3.732630 3.246352 2.835108 5.366103 1.811471 2.161016 6.378527 6.804243 1.002956 1.614236 6.185657 6.011693 0.000000 3.431832 2.881371 3.009167 4.051093 4.719070 1.617648 5.576409 5.874504 3.785850 2.075464 6.570966 6.813247 1.032339 1.676723 6.623394 0.000000 3.440771 3.419623 3.537005 2.844501 4.889025 2.879630 5.484066 4.225278 0.963058 4.033996 6.229139 6.705360 2.524116 1.507228 5.844846 2.990326 0.000000 2.850634 3.031649 3.211483 1.985973 4.205686 3.078250 4.739943 3.351625 1.575949 4.150516 5.453631 6.009452 3.008037 2.107411 5.032328 3.435617 0.969797 0.000000 3.724953 4.986617 4.037486 2.892382 3.670059 5.358855 2.996893 0.967327 5.442376 7.010862 2.581931 3.132744 6.022319 5.608857 1.607038 6.591077 5.112151 4.273898 0.000000 4.582665 5.776259 4.968770 3.606781 4.511613 6.217234 3.829051 1.564568 5.863847 7.814837 3.305405 3.857095 6.822671 6.323178 2.320207 7.407717 5.657174 4.805038 0.963103 0.000000 3.839990 2.824748 3.773766 4.680418 4.887795 2.870959 5.918276 6.669524 4.839020 0.966472 7.048405 7.349744 2.508299 2.994395 7.248625 1.485287 4.005620 4.321241 7.397696 8.220953 0.000000 4.768545 3.664921 4.734481 5.570686 5.773853 3.743496 6.832516 7.581697 5.422453 1.576553 7.980586 8.285478 3.253610 3.710931 8.195386 2.230579 4.667632 5.070492 8.331797 9.139001 0.963112 0.000000 2.088774 2.463648 3.166056 2.875916 0.964638 4.642221 1.801332 3.911326 6.183664 4.334663 2.940491 3.609621 5.282977 5.274154 3.420821 5.156386 5.340865 4.632915 4.242543 4.981910 5.077143 5.885089 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2072,-.53,-.2748;.8989,-.9533,-1.0006;.0825,-.4214,1.0984;-.6324,.7469,-.7414;-1.3022,-1.5269,-.422;1.679,.1982,1.5204;-2.3488,-1.3294,.0529;-2.4515,1.6402,-.3791;1.8161,3.2743,-.4679;2.9654,-1.5001,-.8153;-3.452,-1.0268,.51;-3.6214,-1.2903,1.4229;2.5286,.6128,1.2474;2.2737,1.3795,.6124;-3.5655,-.0355,.409;3.0503,-.1028,.717;1.7189,2.317,-.4293;.8485,2.0697,-.7781;-3.3059,1.5106,.0555;-3.9343,2.1359,-.3208;3.5662,-1.2229,-.1109;4.4708,-1.4523,-.3492;-1.3172,-1.9969,-1.2642; 1.3506525 0.5200795 0.4388927 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= 507 RedAO= T EigKep= 4.19D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.906423787590 -783.942759348352 -0.036335560762 -783.942926764159 -0.000167415807 -783.943153451709 -0.000226687550 -783.943164446278 -0.000010994569 -783.943165439384 -0.000000993105 -783.943165488556 -0.000000049172 -783.943165498181 -0.000000009626 -783.943165498232 -0.000000000050 -783.943165498 9 7.814133931443e+02 -3.227282461344e+03 9.714216838503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT837.500S Wed Jun 28 11:50:34 2023 -24.79635 -24.79588 -24.79088 -19.34561 -19.31352 -19.31329 -19.29966 -19.29929 -19.28477 -7.00781 -1.35125 -1.30838 -1.30574 -1.25081 -1.22142 -1.19106 -1.18813 -1.18394 -1.16994 -0.75235 -0.74805 -0.74628 -0.73509 -0.72537 -0.71259 -0.71207 -0.69948 -0.67824 -0.65411 -0.64748 -0.61107 -0.59789 -0.57060 -0.56563 -0.56279 -0.55976 -0.54966 -0.54693 -0.53840 -0.53090 -0.52061 -0.51410 -0.50244 -0.49456 -0.49394 -0.47995 -0.14353 -0.12405 -0.11451 -0.09647 -0.08810 -0.06896 -0.04456 -0.04073 -0.03416 -0.01756 -0.00838 -0.00436 0.00094 0.01049 0.01116 0.01561 0.02120 0.03235 0.03456 0.04479 0.04729 0.05332 0.05794 0.06070 0.06923 0.07517 0.07907 0.08376 0.09113 0.09668 0.09831 0.10672 0.11969 0.12140 0.12680 0.13554 0.13971 0.14101 0.15221 0.15939 0.17642 0.17824 0.18441 0.19627 0.20031 0.21060 0.21783 0.23579 0.24135 0.25094 0.26277 0.27592 0.28451 0.29565 0.30855 0.32110 0.32871 0.33599 0.35012 0.35402 0.35574 0.36350 0.36656 0.37565 0.38031 0.39180 0.39552 0.40360 0.40786 0.41706 0.42139 0.44955 0.45851 0.46508 0.47843 0.48512 0.49953 0.50534 0.52301 0.52844 0.54098 0.55318 0.56818 0.58429 0.59161 0.60223 0.61854 0.62053 0.65012 0.65707 0.65947 0.66625 0.69178 0.69899 0.71516 0.71939 0.73158 0.73839 0.74694 0.76462 0.76958 0.78433 0.80080 0.80735 0.81645 0.83182 0.83979 0.85311 0.85807 0.86852 0.88053 0.89606 0.90197 0.91703 0.92524 0.93433 0.94659 0.94717 0.95423 0.96804 0.97127 0.98565 0.99072 0.99642 1.00667 1.00826 1.01877 1.03186 1.03402 1.04929 1.05855 1.06632 1.07705 1.08158 1.10036 1.11253 1.12445 1.12818 1.14199 1.15592 1.15791 1.16378 1.16938 1.18503 1.20063 1.20412 1.21758 1.23028 1.24424 1.24871 1.26925 1.27406 1.28139 1.28790 1.29797 1.31045 1.31674 1.33109 1.34112 1.34460 1.35008 1.36426 1.37743 1.38687 1.41140 1.42088 1.43218 1.44287 1.46733 1.48098 1.48661 1.48968 1.51571 1.52648 1.53676 1.54478 1.56052 1.56682 1.58726 1.59172 1.61241 1.63276 1.63792 1.65856 1.67499 1.72553 1.73395 1.75605 1.80030 1.82749 1.86336 1.88502 1.91084 1.93561 1.96807 2.01816 2.03131 2.05506 2.06935 2.09860 2.12042 2.14572 2.17653 2.19359 2.34224 2.40610 2.46337 2.50848 2.55271 2.56780 2.57920 2.59265 2.61009 2.62281 2.64887 2.65640 2.65964 2.68525 2.71510 2.75450 2.80223 2.81182 2.84132 2.85766 2.96609 2.97681 2.99057 3.00500 3.01211 3.04241 3.04824 3.08334 3.11452 3.12420 3.13897 3.15489 3.18065 3.18473 3.19872 3.21491 3.22576 3.24308 3.24993 3.25606 3.26228 3.27457 3.28115 3.28815 3.31999 3.33060 3.34332 3.36981 3.37312 3.39420 3.40921 3.44585 3.60766 3.61850 3.63146 3.63715 3.66242 3.73167 3.80161 3.80935 3.81806 3.82682 3.85496 3.89123 3.90566 3.90896 3.93298 3.95194 3.96959 3.97916 3.98616 4.09172 4.09457 4.13965 4.15490 4.16736 4.18374 4.18970 4.19838 4.31826 4.42086 4.44433 4.46375 4.47805 4.49507 4.50820 4.51887 4.55357 4.56312 4.57462 4.60075 4.60895 4.62482 4.62975 4.64117 4.65296 4.68891 4.69724 4.70691 4.73394 4.74800 4.78399 4.82747 4.84188 4.84919 4.86713 4.88283 4.89109 4.91471 4.92885 4.93558 4.95277 4.96008 4.97582 4.98034 5.02914 5.04995 5.05494 5.05770 5.06754 5.07291 5.09450 5.10644 5.12203 5.13575 5.13748 5.14461 5.15544 5.18268 5.22109 5.23788 5.24834 5.27200 5.28475 5.29437 5.30193 5.30942 5.32082 5.34689 5.35900 5.37760 5.38195 5.43341 5.43892 5.45369 5.45567 5.47835 5.53786 5.56009 5.59574 5.60838 5.62133 5.64407 5.66232 5.66819 5.67704 5.72443 5.76395 6.00700 6.28419 6.32226 6.33455 6.38742 6.44002 6.45898 6.50233 6.50396 6.50981 6.51691 6.53496 6.54840 6.55602 6.56681 6.59987 6.63050 6.64793 6.65498 6.72747 6.73247 6.74231 6.79426 6.81077 6.84944 6.86961 6.87738 6.88597 6.88896 6.89973 6.92117 6.93764 6.95665 7.00074 7.03062 7.08285 7.21430 7.23387 7.25859 7.31694 7.32023 7.53488 7.90086 7.93172 14.18447 14.19565 14.20377 14.20825 14.21522 14.22068 14.22700 14.24374 14.24861 14.25635 14.26002 14.28657 14.28993 14.29701 14.32168 14.32550 14.34750 14.43096 14.53019 14.53640 14.54317 14.55026 14.62379 14.67786 14.78284 14.80395 14.81818 14.90648 14.91070 14.92305 15.87519 19.20028 19.21027 19.21538 19.23707 19.25058 19.26052 19.27846 19.28588 19.32765 19.36361 19.38659 19.40075 19.45975 19.49322 19.51700 49.80824 49.83009 49.85828 49.87281 49.89247 49.98763 66.83746 66.92826 66.93532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.149494 -0.339998 -0.402409 -0.488505 -0.889383 0.319409 0.668398 0.334448 0.273281 0.306421 -0.638073 0.259146 -0.550431 0.531819 0.485374 0.550833 -0.569624 0.314527 -0.578177 0.269452 -0.549397 0.276987 0.266407 1.00000 -0.1326 1.2812 -0.9254 1.5859 -4.3373 -33.2695 -53.7766 -2.6008 -3.8322 -0.8872 26.1238 -2.8084 -23.3154 -2.6008 -3.8322 -0.8872 23.0843 48.5985 2.5089 2.3389 -9.2460 1.1175 -12.3681 -11.6061 -21.7559 19.0521 -991.4482 -400.7546 -216.2042 -257.6136 -124.7385 34.4168 -19.4462 -18.5155 -0.6691 -224.9860 -303.8369 -120.9174 -30.1074 -7.6298 16.0334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF3 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9431655 RMSD=8.172e-09 Dipole=0.2111989,-0.0488475,0.585093 Quadrupole=18.4059851,-13.8537404,-4.5522447,-0.2603589,-5.6103395,6.7875008 PG=C01[X(B1F3H13O6)] 0 0.0010793611 -0.5080459352 -0.3433864182 0 -1.1744786804 -1.1551274312 0.0152281714 0 -0.2538509819 0.744295473 -0.9335475245 0 0.8098013702 -0.2988914748 0.8103878421 0 0.7299036704 -1.3327831903 -1.3449722312 0 -1.5799154654 1.683331645 -0.2476361698 0 1.7808573136 -1.0039293547 -1.7289029885 0 2.8134490896 0.1735530448 0.8328970735 0 -0.7258080826 1.6550354288 3.3167359738 0 -3.3100568692 -0.9478100555 0.0328108016 0 2.9186174218 -0.644279143 -2.0349776439 0 2.9875911442 -0.046932765 -2.7899039659 0 -2.2539894207 1.8116191273 0.4577180002 0 -1.7651926487 1.6405757261 1.3453475108 0 3.3381368189 -0.2280314359 -1.2246308206 0 -2.9682954646 1.0788760965 0.3214146651 0 -0.9339968334 1.1699211896 2.5112527277 0 -0.1813946549 0.6061169768 2.2741430472 0 3.579718516 0.3289238944 0.2633240646 0 4.3762454292 0.2388539646 0.7971770603 0 -3.8008289241 -0.1152419873 0.0263749908 0 -4.7292020491 -0.2863486854 0.217242852 0 0.6054283788 -2.2854896828 -1.2590453425