Gaussian 16 GINC-CIBELES2-079 LAMSABHI Optimization acidity/ CONF16 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6642,.0944,-.177;-.964,.3126,-1.3985;-.9946,.7995,.8425;-2.9501,.6368,-.3362;-1.6909,-1.2978,.1848;-2.1208,-1.8393,-.4844;1.9701,-.088,1.9807;1.1315,1.3063,.6545;1.1688,-1.9734,1.3464;1.9954,-.9018,-1.3216;1.2334,-.5694,-1.8076;.8127,2.5669,-2.1049;1.4347,2.411,-1.3889;1.6056,-1.5437,-.6837;.148,1.8827,-1.9729;2.0713,1.1042,.5873;2.1074,.4271,-.124;1.7579,-.7909,2.6272;.9088,-.5211,2.9887;.8302,-2.4783,.5811;-.0724,-2.1291,.4532; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141443/Gau-4773.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141443/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 (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 2 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 15 6 21 16 18 16 18 20 11 14 17 13 15 20 17 19 21 1.4247 1.4089 1.4047 1.4387 2.0079 0.9622 1.8393 1.8366 0.9784 0.9637 1.84 0.9774 0.963 0.9853 1.7925 0.9612 0.963 1.7534 0.9826 0.9615 0.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 15 6 21 21 14 17 17 15 8 17 17 9 19 19 14 21 21 108.0732 107.072 111.8987 108.8912 108.1307 112.6518 129.5831 112.2128 117.2389 103.9032 103.8045 97.5123 94.3072 103.2501 91.6895 95.9629 103.3488 94.0804 103.7947 99.1664 97.8302 103.7747 97.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 16 18 10 2 10 5 16 18 10 2 10 5 7 9 14 15 17 21 7 9 14 15 17 21 18 20 20 12 16 20 18 20 20 12 16 20 1 1 1 7 1 8 1 1 1 7 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.8984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7986 173.9146 167.8759 174.0939 174.0943 176.6378 174.6053 185.9716 177.8898 175.8994 181.266 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 17 17 8 8 17 17 7 7 19 19 1 1 1 1 1 1 1 1 1 2 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 2 2 2 5 5 5 5 5 5 12 20 20 20 20 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 15 15 15 6 21 6 21 6 21 13 9 14 9 14 7 8 7 8 9 21 9 21 9 19 9 19 14 21 14 21 -28.282 88.879 -147.2269 -59.8472 60.2939 -178.758 -58.617 60.8566 -179.0023 59.3748 63.4435 -35.4368 -172.4706 88.649 124.1963 31.9614 20.0216 -72.2134 -118.8968 -14.4115 -21.3431 83.1422 82.5542 -16.3848 -20.7565 -119.6955 16.5028 -81.3911 120.6604 22.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 658.8785312540 21 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= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00175 0.00332 0.00475 0.00710 0.00827 0.00892 0.01032 0.01241 0.01674 0.01854 0.02026 0.02157 0.02754 0.03484 0.04115 0.04468 0.04830 0.05195 0.05528 0.05602 0.05826 0.06292 0.06761 0.06833 0.07042 0.07528 0.07662 0.08421 0.09019 0.09967 0.10730 0.11647 0.11872 0.14499 0.16373 0.18528 0.21568 0.23559 0.29086 0.33979 0.41715 0.42103 0.45852 0.47654 0.49102 0.50079 0.51161 0.53832 0.54617 0.54839 0.55011 0.55250 0.55508 0.58512 1.05910 1.86965 -1.37164479e-07 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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.74256 2.69474 2.67479 2.70743 3.67688 1.82226 3.44759 3.49548 1.85381 1.83740 3.50145 1.85020 1.83362 1.85654 3.52190 1.83251 1.83266 3.46468 1.85434 1.82414 1.85236 1.87350 1.86100 1.95562 1.89911 1.89287 1.97837 2.05925 1.95018 2.07188 1.90298 1.79957 1.59759 1.61790 1.79591 1.62481 1.65415 1.79604 1.64104 1.83261 1.92361 1.70799 1.83492 1.59559 2.97905 3.09749 2.93030 2.89297 2.89510 3.11842 2.99372 2.98195 3.24085 3.07878 3.08591 3.24744 -0.48958 1.54329 -2.56590 -1.13372 1.10412 3.08461 -0.96074 0.97359 -3.07176 1.09130 1.05375 -0.64837 -2.99892 1.58214 2.18172 0.55267 0.38218 -1.24687 -1.96008 -0.12790 -0.36904 1.46315 1.15323 -0.76724 -0.64363 -2.56410 0.53040 -1.07595 2.39628 0.78993 -0.00007 -0.00002 -0.00002 0.00004 -0.00000 -0.00002 -0.00000 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00000 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00013 -0.00007 0.00000 -0.00018 -0.00005 -0.00001 0.00013 -0.00018 0.00001 -0.00004 0.00027 -0.00001 -0.00003 0.00000 -0.00012 -0.00004 -0.00002 -0.00010 -0.00001 -0.00002 0.00004 0.00002 -0.00010 0.00007 -0.00002 -0.00001 0.00003 -0.00001 0.00014 -0.00009 -0.00000 0.00003 0.00025 0.00002 -0.00000 -0.00024 0.00028 -0.00002 -0.00032 0.00011 -0.00063 -0.00017 0.00016 -0.00003 0.00039 -0.00017 0.00014 0.00056 0.00001 0.00014 -0.00001 0.00035 -0.00004 0.00024 -0.00031 -0.00003 0.00062 0.00056 0.00057 0.00020 0.00024 0.00013 0.00018 0.00014 0.00019 -0.00056 -0.00008 0.00008 0.00004 0.00020 0.00000 0.00024 -0.00003 0.00021 -0.00049 -0.00033 -0.00023 -0.00007 0.00013 0.00083 0.00014 0.00084 0.00009 0.00012 -0.00003 0.00000 -0.00010 -0.00005 -0.00001 0.00014 0.00002 -0.00002 0.00006 -0.00035 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00003 0.00000 0.00002 0.00000 0.00032 0.00000 0.00001 -0.00003 -0.00000 0.00007 -0.00009 0.00003 0.00002 -0.00003 -0.00020 0.00008 0.00019 0.00005 0.00001 0.00008 -0.00012 -0.00003 0.00020 0.00021 -0.00001 -0.00012 -0.00006 -0.00007 0.00005 -0.00008 -0.00008 -0.00021 0.00010 0.00011 -0.00030 -0.00020 -0.00006 0.00023 0.00007 0.00007 0.00024 -0.00013 0.00019 0.00003 0.00010 0.00005 -0.00028 0.00006 -0.00023 0.00011 -0.00027 0.00007 -0.00012 -0.00003 -0.00002 0.00025 0.00027 0.00019 -0.00002 0.00017 -0.00004 0.00010 0.00001 0.00015 0.00007 -0.00017 -0.00004 -0.00017 -0.00004 -0.00026 -0.00020 -0.00037 -0.00031 0.00003 -0.00012 -0.00001 -0.00004 -0.00003 -0.00003 0.00019 -0.00053 0.00003 -0.00002 0.00025 -0.00002 -0.00003 -0.00003 -0.00011 -0.00002 -0.00002 0.00022 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00021 0.00022 0.00010 0.00005 0.00005 0.00033 -0.00009 -0.00003 -0.00004 0.00049 -0.00003 -0.00044 0.00006 -0.00070 -0.00012 0.00008 -0.00011 0.00018 -0.00006 0.00025 0.00025 -0.00019 0.00008 0.00022 0.00042 0.00003 0.00048 -0.00043 0.00016 0.00064 0.00065 0.00063 -0.00008 0.00031 -0.00010 0.00029 -0.00013 0.00026 -0.00068 -0.00011 0.00006 0.00029 0.00047 0.00019 0.00022 0.00014 0.00017 -0.00039 -0.00031 -0.00008 -0.00000 -0.00004 0.00079 -0.00003 0.00080 -0.00017 -0.00008 -0.00040 -0.00031 2.74259 2.69462 2.67478 2.70739 3.67685 1.82223 3.44778 3.49494 1.85384 1.83739 3.50170 1.85018 1.83359 1.85651 3.52178 1.83248 1.83264 3.46490 1.85433 1.82413 1.85236 1.87352 1.86097 1.95560 1.89912 1.89288 1.97838 2.05905 1.95040 2.07198 1.90303 1.79962 1.59792 1.61780 1.79588 1.62478 1.65464 1.79601 1.64060 1.83266 1.92291 1.70787 1.83500 1.59548 2.97923 3.09742 2.93055 2.89323 2.89491 3.11850 2.99394 2.98237 3.24089 3.07926 3.08548 3.24760 -0.48894 1.54394 -2.56528 -1.13379 1.10443 3.08451 -0.96046 0.97347 -3.07150 1.09061 1.05364 -0.64831 -2.99863 1.58261 2.18191 0.55289 0.38232 -1.24670 -1.96047 -0.12821 -0.36911 1.46315 1.15318 -0.76645 -0.64366 -2.56329 0.53023 -1.07603 2.39589 0.78962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000019 0.000883 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.736007e-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 2 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 15 6 21 16 18 16 18 20 11 14 17 13 15 20 17 19 21 1.4513 1.426 1.4154 1.4327 1.9457 0.9643 1.8244 1.8497 0.981 0.9723 1.8529 0.9791 0.9703 0.9824 1.8637 0.9697 0.9698 1.8334 0.9813 0.9653 0.9802 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 2 3 3 4 1 1 1 6 11 11 14 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 15 6 21 21 14 17 17 15 8 17 17 9 19 19 14 21 21 107.3435 106.6276 112.0487 108.8108 108.4535 113.3524 117.9865 111.7371 118.7102 109.0329 103.1079 91.5351 92.6986 102.8979 93.095 94.7757 102.9054 94.0247 105.0006 110.215 97.8604 105.1333 91.4207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 16 18 10 2 10 5 16 18 10 2 10 7 9 14 15 17 21 7 9 14 15 17 18 20 20 12 16 20 18 20 20 12 16 1 1 1 7 1 8 1 1 1 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.6869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.473 167.894 165.7552 165.877 178.6722 171.5274 170.8531 185.6871 176.4011 176.8095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 17 17 8 8 17 17 7 7 19 1 1 1 1 1 1 1 1 1 2 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 2 2 2 5 5 5 5 5 5 12 20 20 20 20 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 15 15 15 6 21 6 21 6 21 13 9 14 9 14 7 8 7 8 9 21 9 21 9 19 9 19 14 21 14 -28.0511 88.4239 -147.0154 -64.9571 63.2613 176.7351 -55.0465 55.7828 -175.9989 62.5266 60.3754 -37.1491 -171.8254 90.65 125.0034 31.6657 21.8974 -71.4404 -112.3045 -7.3281 -21.1442 83.8323 66.075 -43.9596 -36.8772 -146.9118 30.3895 -61.6475 137.297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210650985 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6642,.0944,-.177;-.964,.3126,-1.3985;-.9946,.7995,.8425;-2.9501,.6368,-.3362;-1.6909,-1.2978,.1848;-2.1208,-1.8393,-.4844;1.9701,-.088,1.9807;1.1315,1.3063,.6545;1.1688,-1.9734,1.3464;1.9954,-.9018,-1.3216;1.2334,-.5694,-1.8076;.8127,2.5669,-2.1049;1.4347,2.411,-1.3889;1.6056,-1.5437,-.6837;.148,1.8827,-1.9729;2.0713,1.1042,.5873;2.1074,.4271,-.124;1.7579,-.7909,2.6272;.9088,-.5211,2.9887;.8302,-2.4783,.5811;-.0724,-2.1291,.4532; 0.000000 1.424671 0.000000 1.408875 2.293470 0.000000 1.404696 2.275494 2.289021 0.000000 1.438687 2.372428 2.305699 2.366351 0.000000 2.010522 2.608532 3.161063 2.615504 0.962162 0.000000 4.230470 4.493146 3.297408 5.486498 4.253487 5.087148 0.000000 3.158478 3.097357 2.193769 4.253130 3.868895 4.665800 2.099081 0.000000 3.823895 4.160422 3.552940 5.158439 3.159726 3.767117 2.144534 3.352118 0.000000 3.961639 3.199815 4.064242 5.272178 4.001847 4.303807 3.401168 3.086644 2.991628 0.000000 3.390449 2.402904 3.723060 4.595794 3.612733 3.822867 3.889182 3.096932 3.453033 0.962998 0.000000 3.995599 2.955970 3.882950 4.583873 5.142647 5.535924 5.008036 3.050458 5.714282 3.747616 3.178346 0.000000 4.054370 3.187037 3.671147 4.845803 5.099113 5.614691 4.229129 2.342572 5.174491 3.360623 3.016400 0.961216 0.000000 3.692034 3.249554 3.818502 5.062541 3.417849 3.743410 3.057878 3.184044 2.120563 0.985310 1.533301 4.421046 4.020693 0.000000 3.115595 2.007910 3.225707 3.718741 4.260575 4.606118 4.778502 2.864024 5.189291 3.404430 2.686597 0.963025 1.508537 3.940327 0.000000 3.944312 3.712571 3.091604 5.126959 4.481750 5.233209 1.836607 0.963668 3.295797 2.770132 3.039498 3.312359 2.453205 2.973779 3.295367 0.000000 3.786579 3.327350 3.270383 5.066280 4.183063 4.810856 2.171101 1.526926 2.967389 1.792471 2.142818 3.190513 2.447122 2.109283 3.062070 0.982644 0.000000 4.511964 4.983245 3.645684 5.743266 4.256369 5.081839 0.978358 2.946591 1.840013 3.957519 4.471254 5.878927 5.146436 3.398813 5.558828 2.801985 3.029001 0.000000 4.125610 4.842496 3.158047 5.223660 3.901755 4.793541 1.526485 2.972809 2.207641 4.461420 4.807539 5.957370 5.294998 3.875240 5.565442 3.124099 3.467639 0.961452 0.000000 3.662670 3.863542 3.760645 4.983542 2.811870 3.201831 2.995303 3.797334 0.977425 2.731885 3.084233 5.715707 5.305798 1.753411 5.099607 3.791400 3.251132 2.809723 3.103754 0.000000 2.806235 3.191512 3.095013 4.068753 1.839258 2.271357 3.266661 3.645854 1.537073 2.988608 3.041240 5.420349 5.126126 2.109699 4.693483 3.881709 3.408650 3.141160 3.158637 0.976153 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.492,-.8212,-.1339;1.5298,.3255,.7106;.7636,-.4869,-1.2926;2.8179,-1.1095,-.4976;.8372,-1.9339,.501;1.278,-2.1998,1.3138;-2.4925,.0329,-1.2703;-.7087,1.1393,-1.2694;-2.2639,-1.3454,.3568;-1.3831,1.1554,1.7426;-.4233,1.1869,1.814;1.2214,3.1644,-.0532;.3424,3.0557,-.4265;-1.5801,.195,1.6438;1.4536,2.273,.2279;-1.5254,1.5694,-.9927;-1.4989,1.4978,-.013;-2.8616,-.8719,-1.3178;-2.2217,-1.3528,-1.8505;-1.8424,-1.4878,1.2271;-.9166,-1.7029,1.0046; 0.8739715 0.6950765 0.5370363 -24.63376 -24.63337 -24.62905 -19.12248 -19.12057 -19.12016 -19.11870 -19.11088 -19.10568 -6.83812 -1.19002 -1.14547 -1.14250 -1.02326 -1.01164 -1.01010 -1.00634 -0.99621 -0.98832 -0.56504 -0.53068 -0.53008 -0.52593 -0.52325 -0.52084 -0.51663 -0.49209 -0.48679 -0.42750 -0.42063 -0.41009 -0.40500 -0.40346 -0.39901 -0.39726 -0.39339 -0.37842 -0.37556 -0.35968 -0.34598 -0.32284 -0.32143 -0.31941 -0.31757 -0.31269 -0.30650 -0.00374 0.02425 0.02860 0.03311 0.07762 0.08229 0.08408 0.09648 0.10156 0.13496 0.13688 0.14283 0.14572 0.15250 0.15467 0.16429 0.16861 0.17794 0.18634 0.18998 0.20232 0.20569 0.21143 0.21748 0.22727 0.23159 0.24020 0.24916 0.24977 0.25415 0.26549 0.26671 0.27638 0.27945 0.28332 0.29239 0.29469 0.29792 0.31174 0.32805 0.33513 0.34734 0.35166 0.36467 0.37991 0.39131 0.40242 0.41945 0.44587 0.45814 0.47343 0.49203 0.49753 0.52162 0.52313 0.52995 0.54660 0.55767 0.56387 0.56773 0.58309 0.58575 0.59806 0.63132 0.64082 0.64727 0.65758 0.68041 0.68522 0.74852 0.94100 0.95511 0.96522 0.97983 0.98782 0.99041 1.00127 1.00919 1.01539 1.02286 1.03312 1.05838 1.06667 1.06902 1.07588 1.10536 1.11210 1.12075 1.14694 1.17507 1.22792 1.23599 1.25522 1.26566 1.28785 1.30677 1.32539 1.33554 1.33808 1.34349 1.36112 1.37384 1.37913 1.39503 1.40702 1.40848 1.41966 1.42882 1.44416 1.46520 1.47319 1.48086 1.49340 1.49560 1.51000 1.52814 1.53803 1.54985 1.55710 1.59785 1.63768 1.66605 1.67503 1.69119 1.71353 1.73534 1.74997 1.77699 1.78319 1.80862 2.00411 2.00734 2.04155 2.05799 2.08302 2.09271 2.12740 2.15278 2.22881 2.23646 2.27499 2.31060 2.33208 2.37825 2.39616 2.42982 2.49453 2.52058 2.62549 2.66468 2.67940 2.68105 2.72257 2.73639 2.75138 2.77567 2.79843 2.80517 3.08180 3.08613 3.10942 3.11728 3.12779 3.13765 3.14167 3.15060 3.15208 3.15549 3.17210 3.22657 3.23836 3.32045 3.33139 3.34926 3.36387 3.39544 3.52531 3.68895 3.69162 3.72676 3.75644 3.78113 3.80029 3.81516 3.82052 3.82242 3.84190 3.85087 3.86280 3.88727 3.90676 3.91822 3.93023 3.93420 3.95047 3.97136 3.99163 4.11722 4.24221 4.26305 4.37381 4.66367 4.67373 4.94803 5.03010 5.03597 5.05774 5.08204 5.09427 5.30825 5.34314 5.35165 5.40917 5.44103 5.47506 5.57543 5.65153 5.67758 5.69882 5.71241 5.77271 6.30816 6.32487 6.37042 6.40990 6.42256 6.45766 6.49988 6.60140 6.62852 14.57959 49.87965 49.90221 49.91559 49.94064 49.95257 49.97565 66.84063 66.84939 66.85457 1-A. -0.2954 -2.2718 0.2758 2.3074 -100.9100 -88.8943 -69.5976 -4.0792 9.3485 -2.0540 -14.4427 -2.4270 16.8697 -4.0792 9.3485 -2.0540 28.5195 -62.6291 -13.1871 -10.6161 5.7169 13.2300 24.3797 -13.2188 -3.8707 -14.0491 -1543.4194 -1244.1996 -474.1945 -30.2645 -16.8934 -113.3016 -5.5778 46.8054 -2.2696 -470.5076 -342.3076 -247.3792 -6.6469 41.7233 1.1907 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6102,.1124,-.4016;-.84,.2424,-1.6248;-.9668,.9069,.5924;-2.8879,.6604,-.6674;-1.6586,-1.2424,.062;-2.1312,-1.8141,-.5543;2.0618,-.0616,1.9716;.8936,1.1459,.6531;1.1716,-1.9532,1.4421;1.7882,-.9355,-1.3798;.9402,-.5715,-1.6796;.8172,2.6018,-1.8779;1.3662,2.3667,-1.1139;1.5216,-1.5837,-.6915;.1624,1.8869,-1.9021;1.861,1.1165,.5598;1.9936,.4356,-.1343;2.074,-.8183,2.5958;1.4962,-.5525,3.3219;.7675,-2.4774,.7207;-.1019,-2.0564,.5544; 0.000000 1.451300 0.000000 1.425995 2.318103 0.000000 1.415438 2.298993 2.310535 0.000000 1.432712 2.391663 2.319378 2.379874 0.000000 2.001464 2.653736 3.174024 2.590103 0.964298 0.000000 4.375614 4.631017 3.465865 5.655509 4.345384 5.199219 0.000000 2.906825 3.001689 1.876626 4.034715 3.545012 4.400927 2.135670 0.000000 3.924826 4.274646 3.670763 5.268806 3.228035 3.861756 2.156545 3.209946 0.000000 3.688409 2.890477 3.856709 4.992070 3.748881 4.100649 3.474247 3.043869 3.062547 0.000000 2.933510 1.958169 3.314242 4.146872 3.199575 3.499111 3.853427 2.897041 3.421620 0.970312 0.000000 3.777438 2.894314 3.486798 4.354532 4.966981 5.472197 4.843694 2.920883 5.647633 3.701811 3.181864 0.000000 3.801166 3.105002 3.238172 4.605274 4.853714 5.479439 3.987614 2.199165 5.023205 3.339647 3.022330 0.969720 0.000000 3.573385 3.127758 3.747485 4.947786 3.286067 3.662607 3.114552 3.106921 2.193412 0.982439 1.529402 4.407114 3.976019 0.000000 2.922731 1.945723 2.908257 3.511822 4.118983 4.557846 4.733872 2.759111 5.191124 3.298730 2.588026 0.969800 1.516808 3.918932 0.000000 3.739207 3.582073 2.835681 4.926007 4.266122 5.076066 1.849728 0.972312 3.267486 2.824509 2.951562 3.039384 2.146887 2.995321 3.088580 0.000000 3.628155 3.207486 3.084487 4.915666 4.024081 4.717129 2.164862 1.527899 2.977746 1.863708 2.124101 3.019353 2.254426 2.147326 2.929929 0.981275 0.000000 4.839834 5.237299 4.029384 6.120062 4.531281 5.347686 0.980992 3.004215 1.852886 3.987592 4.430030 5.769797 4.940379 3.420091 5.585956 2.816765 3.005352 0.000000 4.894583 5.528073 3.955547 6.050310 4.588720 5.456598 1.544129 3.220302 2.366654 4.726380 5.032378 6.119570 5.311861 4.143860 5.917775 3.247804 3.628972 0.965296 0.000000 3.690538 3.934778 3.804960 5.013455 2.800953 3.235398 3.012643 3.626103 0.979084 2.798500 3.069796 5.705577 5.214400 1.833429 5.127559 3.760015 3.274154 2.824115 3.317072 0.000000 2.809323 3.252354 3.087117 4.078644 1.824384 2.325010 3.266351 3.354854 1.555812 2.927522 2.877779 5.334740 4.950007 2.100339 4.653293 3.730947 3.327994 3.230272 3.531991 0.980227 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.4411,-.8444,-.2319;1.5617,.1429,.825;.75,-.2255,-1.3148;2.7578,-1.1546,-.6485;.6928,-1.992,.187;1.145,-2.4772,.8871;-2.6352,.4868,-1.1021;-.5817,1.0719,-1.0599;-2.4415,-1.2201,.2015;-1.0074,.8487,1.9458;-.0682,.6853,1.765;1.3929,2.9231,.0382;.4839,2.8339,-.2876;-1.4295,-.0108,1.7261;1.6118,2.021,.3188;-1.2694,1.6807,-.7407;-1.2733,1.5188,.2272;-3.2756,-.2552,-1.1425;-3.1202,-.673,-1.9987;-1.9662,-1.5934,.9718;-1.0588,-1.7754,.649; 0.9458714 0.6794299 0.5433198 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.19D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -1.16207916e-01 -8.93784769e-01 1.08495517e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001610397 -0.006091681 0.001432817 0.006396863 0.001415094 -0.009164296 0.005932455 0.004848957 0.006474182 -0.010143219 0.003927846 -0.001072487 0.001692957 -0.003913147 0.002403861 -0.001388799 0.000009489 -0.001444488 0.000806839 0.001910924 -0.002101604 -0.005456187 0.001251295 0.000419978 0.001125775 0.000687479 0.002085800 0.002899740 0.000067027 -0.000106331 -0.003256008 0.001780858 -0.002140928 0.000237038 0.004052349 -0.003995022 0.004053653 -0.000793734 0.004201220 -0.000443900 -0.001240576 0.000890727 -0.005092447 -0.005075410 0.001327425 0.003077269 0.000580869 0.000516729 0.000966732 -0.000644634 -0.001275161 0.002946586 -0.002664375 0.000308742 -0.003671412 0.000785579 0.002700871 0.001903508 -0.003025081 -0.000700646 -0.004197842 0.002130871 -0.000761390 0.010143219 0.003331623 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.144556746713 -783.144559241873 -0.000002495160 -783.144559242543 -0.000000000670 -783.144559269314 -0.000000026771 -783.144559269806 -0.000000000492 -783.144559269814 -0.000000000008 -783.144559270 6 7.806383372133e+02 -3.201532602267e+03 9.730034468573e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT11354.600S Wed Jun 28 08:58:38 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 B F F F O H H H H O H O H H H O H O H O H 0.972718 -0.497217 -0.475652 -0.459470 -0.799620 0.309399 0.378645 0.309967 0.402981 -0.724047 0.308882 -0.676269 0.314642 0.403982 0.338482 -0.698996 0.388860 -0.692943 0.304625 -0.819092 0.410121 -1.00000 -24.64230 -24.64220 -24.63374 -19.12305 -19.12142 -19.11636 -19.11609 -19.11183 -19.10963 -6.84944 -1.19256 -1.15137 -1.14610 -1.02062 -1.00860 -1.00700 -1.00236 -0.99860 -0.98847 -0.57136 -0.53263 -0.53175 -0.52628 -0.52180 -0.51982 -0.51368 -0.49403 -0.48832 -0.43283 -0.42836 -0.41199 -0.40736 -0.40208 -0.39976 -0.39454 -0.38948 -0.38445 -0.37805 -0.36535 -0.35162 -0.32319 -0.31937 -0.31765 -0.31589 -0.31469 -0.30880 -0.00211 0.02475 0.02965 0.03540 0.07414 0.08524 0.08636 0.10157 0.10725 0.13417 0.13874 0.14396 0.15093 0.15212 0.15608 0.16543 0.16907 0.17885 0.18104 0.19275 0.20484 0.21413 0.21656 0.22207 0.22465 0.23177 0.23975 0.24762 0.25054 0.25647 0.26415 0.26707 0.27202 0.27350 0.28187 0.28505 0.29274 0.29798 0.30947 0.31997 0.32618 0.33854 0.35561 0.36191 0.39057 0.39777 0.41071 0.42049 0.43168 0.46392 0.46952 0.48752 0.49210 0.51041 0.51748 0.54015 0.54427 0.55652 0.55958 0.56919 0.57825 0.59170 0.59742 0.61294 0.64003 0.64570 0.65098 0.68717 0.69328 0.74905 0.93601 0.95897 0.96896 0.97942 0.98524 0.99539 1.00614 1.02045 1.02905 1.03648 1.04500 1.06034 1.07134 1.07374 1.08300 1.10817 1.11723 1.13073 1.14357 1.18642 1.24173 1.24516 1.25851 1.25984 1.27148 1.29909 1.30881 1.32124 1.33241 1.34490 1.35352 1.37038 1.37412 1.39222 1.40246 1.40604 1.42047 1.42781 1.44043 1.44891 1.46508 1.46984 1.48303 1.49534 1.50944 1.52957 1.54059 1.55953 1.56729 1.60148 1.62811 1.65265 1.65724 1.68828 1.71280 1.75889 1.76538 1.77731 1.79806 1.81728 2.00048 2.01071 2.03744 2.05374 2.09705 2.12897 2.18139 2.21247 2.23010 2.25833 2.27744 2.29728 2.35220 2.35978 2.40215 2.41854 2.46197 2.53694 2.59684 2.62728 2.67337 2.71289 2.72533 2.72970 2.74465 2.76404 2.78347 2.80901 3.08122 3.09260 3.10081 3.10829 3.12521 3.13068 3.14536 3.14888 3.15517 3.15931 3.17222 3.21190 3.23660 3.30610 3.32937 3.34791 3.36596 3.41970 3.52083 3.66758 3.69446 3.72562 3.77309 3.78547 3.80462 3.81256 3.81875 3.83894 3.84480 3.85341 3.87213 3.88256 3.91853 3.92850 3.93390 3.93904 3.93990 3.95321 3.97489 4.09817 4.21116 4.23281 4.35223 4.64730 4.65953 4.95604 5.02066 5.04556 5.06030 5.07090 5.12460 5.29863 5.34309 5.36225 5.40969 5.44131 5.46475 5.56950 5.65853 5.67905 5.69744 5.70802 5.75489 6.30912 6.33092 6.38165 6.40912 6.43738 6.48241 6.51789 6.61182 6.64972 14.54499 49.87508 49.89125 49.90952 49.93177 49.94454 49.96597 66.83776 66.84649 66.85716 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 B F F F O H H H H O H O H H H O H O H O H 0.967425 -0.493663 -0.473992 -0.454850 -0.779376 0.318851 0.397230 0.331827 0.419936 -0.730471 0.318382 -0.691667 0.329138 0.387370 0.327760 -0.718879 0.374238 -0.734453 0.317297 -0.824272 0.412169 -1.00000 -5.96361175e-01 -1.38175900e+00 -5.44910865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5158 -3.5121 -1.3850 4.0682 -96.6290 -87.4285 -70.3081 -5.6657 13.6161 -2.5618 -11.8405 -2.6400 14.4804 -5.6657 13.6161 -2.5618 25.2034 -60.2641 -32.0887 -9.2379 -3.1915 -3.0495 1.7582 -14.7867 -0.2045 -20.8072 -1633.0725 -1101.8069 -460.1406 -2.5943 37.7423 -135.4301 -19.6431 76.6871 -9.2711 -453.4047 -284.7473 -236.5966 24.0513 39.0093 11.2879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1445593 7.507E-9 2.146E-5 -5.3504554,-4.2229214,9.5733768,7.231311,0.9300663,10.0131955 C01 [X(B1F3H11O6)] -0.5356859 -0.8975137 1.2121643 0.000031287 0.000062560 -0.000012048 -0.000042447 -0.000009699 0.000057368 0.000002540 -0.000000611 -0.000028795 0.000012734 -0.000011639 0.000017281 -0.000004757 -0.000025144 -0.000025910 0.000004717 -0.000006002 0.000038147 0.000008011 0.000020070 -0.000027019 -0.000006215 -0.000002472 -0.000015615 -0.000023154 -0.000002708 -0.000007960 -0.000029261 0.000002578 0.000011959 0.000009600 -0.000017139 0.000001950 -0.000016927 -0.000001827 -0.000003132 -0.000018316 -0.000005899 -0.000007013 0.000002456 0.000038164 -0.000034465 0.000009569 0.000007187 0.000003381 -0.000002575 -0.000037443 0.000038094 -0.000000480 -0.000004417 -0.000022124 0.000033220 0.000014101 0.000014023 0.000004322 -0.000012908 -0.000027413 -0.000007847 0.000001523 0.000017864 0.000033525 -0.000008276 0.000011426 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6102,.1124,-.4016;-.84,.2424,-1.6248;-.9668,.9069,.5924;-2.8879,.6604,-.6674;-1.6586,-1.2424,.062;-2.1312,-1.8141,-.5543;2.0618,-.0616,1.9716;.8936,1.1459,.6531;1.1716,-1.9532,1.4421;1.7882,-.9355,-1.3798;.9402,-.5715,-1.6796;.8172,2.6018,-1.8779;1.3663,2.3667,-1.1139;1.5216,-1.5837,-.6915;.1624,1.8869,-1.9021;1.861,1.1165,.5598;1.9936,.4356,-.1343;2.074,-.8183,2.5958;1.4962,-.5525,3.3219;.7675,-2.4774,.7207;-.1019,-2.0564,.5544; Gaussian 16 GINC-CIBELES2-079 LAMSABHI Optimization acidity/ CONF16 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6102,.1124,-.4016;-.84,.2424,-1.6248;-.9668,.9069,.5924;-2.8879,.6604,-.6674;-1.6586,-1.2424,.062;-2.1312,-1.8141,-.5543;2.0618,-.0616,1.9716;.8936,1.1459,.6531;1.1716,-1.9532,1.4421;1.7882,-.9355,-1.3798;.9402,-.5715,-1.6796;.8172,2.6018,-1.8779;1.3662,2.3667,-1.1139;1.5216,-1.5837,-.6915;.1624,1.8869,-1.9021;1.861,1.1165,.5598;1.9936,.4356,-.1343;2.074,-.8183,2.5958;1.4962,-.5525,3.3219;.7675,-2.4774,.7207;-.1019,-2.0564,.5544; Optimization acidity/ CONF16 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 11 19 19 19 16 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 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 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 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/acidity/water/CONF16/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 2 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 15 6 21 16 18 16 18 20 11 14 17 13 15 20 17 19 21 1.4513 1.426 1.4154 1.4327 1.9457 0.9643 1.8244 1.8497 0.981 0.9723 1.8529 0.9791 0.9703 0.9824 1.8637 0.9697 0.9698 1.8334 0.9813 0.9653 0.9802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 15 6 21 21 14 17 17 15 8 17 17 9 19 19 14 21 21 107.3435 106.6276 112.0487 108.8108 108.4535 113.3524 117.9865 111.7371 118.7102 109.0329 103.1079 91.5351 92.6986 102.8979 93.095 94.7757 102.9054 94.0247 105.0006 110.215 97.8604 105.1333 91.4207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 16 18 10 2 10 5 16 18 10 2 10 5 7 9 14 15 17 21 7 9 14 15 17 21 18 20 20 12 16 20 18 20 20 12 16 20 1 1 1 7 1 8 1 1 1 7 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.6869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.473 167.894 165.7552 165.877 178.6722 171.5274 170.8531 185.6871 176.4011 176.8095 186.0648 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 17 17 8 8 17 17 7 7 19 19 1 1 1 1 1 1 1 1 1 2 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 2 2 2 5 5 5 5 5 5 12 20 20 20 20 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 15 15 15 6 21 6 21 6 21 13 9 14 9 14 7 8 7 8 9 21 9 21 9 19 9 19 14 21 14 21 -28.0511 88.4239 -147.0154 -64.9571 63.2613 176.7351 -55.0465 55.7828 -175.9989 62.5266 60.3754 -37.1491 -171.8254 90.65 125.0034 31.6657 21.8974 -71.4404 -112.3045 -7.3281 -21.1442 83.8323 66.075 -43.9596 -36.8772 -146.9118 30.3895 -61.6475 137.297 45.2599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00150 0.00183 0.00249 0.00299 0.00394 0.00458 0.00508 0.00645 0.00779 0.00869 0.00908 0.00957 0.00968 0.01150 0.01257 0.01356 0.01407 0.01477 0.01646 0.01689 0.01781 0.01988 0.02069 0.02428 0.03219 0.03359 0.04980 0.05333 0.06152 0.06967 0.07216 0.07712 0.08028 0.09854 0.13184 0.14632 0.16485 0.18666 0.21557 0.23872 0.26392 0.32638 0.36086 0.42439 0.44069 0.45424 0.46622 0.46770 0.48984 0.49922 0.50230 0.50914 0.52516 0.52622 0.54746 1.71711 Angle between quadratic step and forces= 79.20 degrees. 1 2 3 0.00702580 0.00007133 0.00000000 0.00003082 0.00000389 0.00000389 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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.74256 2.69474 2.67479 2.70743 3.67688 1.82226 3.44759 3.49548 1.85381 1.83740 3.50145 1.85020 1.83362 1.85654 3.52190 1.83251 1.83266 3.46468 1.85434 1.82414 1.85236 1.87350 1.86100 1.95562 1.89911 1.89287 1.97837 2.05925 1.95018 2.07188 1.90298 1.79957 1.59759 1.61790 1.79591 1.62481 1.65415 1.79604 1.64104 1.83261 1.92361 1.70799 1.83492 1.59559 2.97905 3.09749 2.93030 2.89297 2.89510 3.11842 2.99372 2.98195 3.24085 3.07878 3.08591 3.24744 -0.48958 1.54329 -2.56590 -1.13372 1.10412 3.08461 -0.96074 0.97359 -3.07176 1.09130 1.05375 -0.64837 -2.99892 1.58214 2.18172 0.55267 0.38218 -1.24687 -1.96008 -0.12790 -0.36904 1.46315 1.15323 -0.76724 -0.64363 -2.56410 0.53040 -1.07595 2.39628 0.78993 -0.00007 -0.00002 -0.00002 0.00004 -0.00000 -0.00002 -0.00000 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00000 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00001 -0.00013 0.00012 0.00278 -0.00015 -0.00107 -0.00600 0.00036 -0.00001 0.00070 -0.00004 -0.00003 -0.00016 -0.00203 -0.00016 -0.00005 0.00161 0.00009 -0.00003 -0.00003 -0.00053 0.00017 0.00039 0.00027 -0.00001 -0.00031 -0.00352 0.00041 0.00684 -0.00397 0.00009 0.00160 -0.00149 0.00019 0.00643 0.00232 0.00029 -0.00295 0.00002 -0.00601 0.00056 -0.00065 -0.00151 0.00355 -0.00332 -0.00037 0.00264 0.00268 0.00044 -0.00084 0.00198 0.00121 0.00182 -0.00113 -0.00136 0.01033 0.01047 0.01045 -0.01190 -0.01092 -0.01147 -0.01049 -0.01161 -0.01063 -0.00214 0.01100 0.01058 0.01409 0.01368 0.00028 -0.00645 0.00014 -0.00658 -0.00515 -0.00599 -0.00385 -0.00469 0.00222 0.00894 0.00162 0.00833 0.00289 0.00431 0.00040 0.00181 -0.00031 0.00001 -0.00013 0.00012 0.00278 -0.00015 -0.00107 -0.00600 0.00036 -0.00001 0.00070 -0.00004 -0.00003 -0.00016 -0.00203 -0.00016 -0.00005 0.00160 0.00009 -0.00003 -0.00003 -0.00053 0.00017 0.00039 0.00027 -0.00001 -0.00031 -0.00352 0.00041 0.00684 -0.00397 0.00009 0.00160 -0.00148 0.00019 0.00642 0.00233 0.00028 -0.00295 0.00000 -0.00601 0.00056 -0.00065 -0.00151 0.00355 -0.00332 -0.00037 0.00264 0.00268 0.00044 -0.00084 0.00199 0.00121 0.00182 -0.00112 -0.00136 0.01033 0.01047 0.01045 -0.01190 -0.01092 -0.01147 -0.01049 -0.01161 -0.01063 -0.00214 0.01100 0.01059 0.01409 0.01367 0.00028 -0.00645 0.00015 -0.00659 -0.00515 -0.00599 -0.00385 -0.00469 0.00223 0.00894 0.00161 0.00832 0.00288 0.00430 0.00040 0.00182 2.74225 2.69475 2.67466 2.70756 3.67966 1.82211 3.44652 3.48948 1.85416 1.83740 3.50215 1.85017 1.83359 1.85639 3.51987 1.83235 1.83261 3.46628 1.85443 1.82412 1.85233 1.87296 1.86117 1.95601 1.89938 1.89286 1.97807 2.05573 1.95059 2.07873 1.89901 1.79966 1.59919 1.61641 1.79609 1.63124 1.65648 1.79631 1.63809 1.83261 1.91761 1.70855 1.83427 1.59409 2.98260 3.09417 2.92993 2.89561 2.89778 3.11886 2.99288 2.98393 3.24206 3.08060 3.08478 3.24608 -0.47925 1.55376 -2.55545 -1.14562 1.09320 3.07314 -0.97123 0.96198 -3.08239 1.08916 1.06475 -0.63779 -2.98483 1.59581 2.18200 0.54622 0.38233 -1.25345 -1.96523 -0.13389 -0.37289 1.45846 1.15546 -0.75830 -0.64202 -2.55577 0.53328 -1.07165 2.39669 0.79176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000019 0.031319 0.007014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.082964e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 664.7598887966 21 21 21 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) -0.0218412664 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.451300 0.000000 1.425995 2.318103 0.000000 1.415438 2.298993 2.310535 0.000000 1.432712 2.391663 2.319378 2.379874 0.000000 2.001464 2.653736 3.174024 2.590103 0.964298 0.000000 4.375614 4.631017 3.465865 5.655509 4.345384 5.199219 0.000000 2.906825 3.001689 1.876626 4.034715 3.545012 4.400927 2.135670 0.000000 3.924826 4.274646 3.670763 5.268806 3.228035 3.861756 2.156545 3.209946 0.000000 3.688409 2.890477 3.856709 4.992070 3.748881 4.100649 3.474247 3.043869 3.062547 0.000000 2.933510 1.958169 3.314242 4.146872 3.199575 3.499111 3.853427 2.897041 3.421620 0.970312 0.000000 3.777438 2.894314 3.486798 4.354532 4.966981 5.472197 4.843694 2.920883 5.647633 3.701811 3.181864 0.000000 3.801166 3.105002 3.238172 4.605274 4.853714 5.479439 3.987614 2.199165 5.023205 3.339647 3.022330 0.969720 0.000000 3.573385 3.127758 3.747485 4.947786 3.286067 3.662607 3.114552 3.106921 2.193412 0.982439 1.529402 4.407114 3.976019 0.000000 2.922731 1.945723 2.908257 3.511822 4.118983 4.557846 4.733872 2.759111 5.191124 3.298730 2.588026 0.969800 1.516808 3.918932 0.000000 3.739207 3.582073 2.835681 4.926007 4.266122 5.076066 1.849728 0.972312 3.267486 2.824509 2.951562 3.039384 2.146887 2.995321 3.088580 0.000000 3.628155 3.207486 3.084487 4.915666 4.024081 4.717129 2.164862 1.527899 2.977746 1.863708 2.124101 3.019353 2.254426 2.147326 2.929929 0.981275 0.000000 4.839834 5.237299 4.029384 6.120062 4.531281 5.347686 0.980992 3.004215 1.852886 3.987592 4.430030 5.769797 4.940379 3.420091 5.585956 2.816765 3.005352 0.000000 4.894583 5.528073 3.955547 6.050310 4.588720 5.456598 1.544129 3.220302 2.366654 4.726380 5.032378 6.119570 5.311861 4.143860 5.917775 3.247804 3.628972 0.965296 0.000000 3.690538 3.934778 3.804960 5.013455 2.800953 3.235398 3.012643 3.626103 0.979084 2.798500 3.069796 5.705577 5.214400 1.833429 5.127559 3.760015 3.274154 2.824115 3.317072 0.000000 2.809323 3.252354 3.087117 4.078644 1.824384 2.325010 3.266351 3.354854 1.555812 2.927522 2.877779 5.334740 4.950007 2.100339 4.653293 3.730947 3.327994 3.230272 3.531991 0.980227 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.4411,-.8444,-.2319;1.5617,.1429,.825;.75,-.2255,-1.3148;2.7578,-1.1546,-.6485;.6928,-1.992,.187;1.145,-2.4772,.8871;-2.6352,.4868,-1.1021;-.5817,1.0719,-1.0599;-2.4415,-1.2201,.2015;-1.0074,.8487,1.9458;-.0682,.6853,1.765;1.3929,2.9231,.0382;.4839,2.8339,-.2876;-1.4295,-.0108,1.7261;1.6118,2.021,.3188;-1.2694,1.6807,-.7407;-1.2733,1.5188,.2272;-3.2756,-.2552,-1.1425;-3.1202,-.673,-1.9987;-1.9662,-1.5934,.9718;-1.0588,-1.7754,.649; 0.9458714 0.6794299 0.5433198 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= 286 RedAO= T EigKep= 2.19D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144559269820 -783.144559270 1 7.806383382557e+02 -3.201532581743e+03 9.730034252906e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.23D+01 1.02D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.90D+00 1.46D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.78D-02 2.25D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.28D-04 1.28D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.77D-07 5.16D-05. 42 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.76D-10 3.15D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.96D-13 1.02D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 5.32D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 366 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.788 0.642 84.695 1.803 -0.291 82.310 81.218 -0.002 78.736 1.908 -0.308 77.662 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3370.100S Wed Jun 28 09:05:40 2023 -24.64230 -24.64220 -24.63374 -19.12305 -19.12142 -19.11636 -19.11609 -19.11183 -19.10963 -6.84944 -1.19256 -1.15137 -1.14610 -1.02062 -1.00860 -1.00700 -1.00236 -0.99860 -0.98847 -0.57136 -0.53263 -0.53175 -0.52628 -0.52180 -0.51982 -0.51368 -0.49403 -0.48832 -0.43283 -0.42836 -0.41199 -0.40736 -0.40208 -0.39976 -0.39454 -0.38948 -0.38445 -0.37805 -0.36535 -0.35162 -0.32319 -0.31937 -0.31765 -0.31589 -0.31469 -0.30880 -0.00211 0.02475 0.02965 0.03540 0.07414 0.08524 0.08636 0.10157 0.10725 0.13417 0.13874 0.14396 0.15093 0.15212 0.15608 0.16543 0.16907 0.17885 0.18104 0.19275 0.20484 0.21413 0.21656 0.22207 0.22465 0.23177 0.23975 0.24762 0.25054 0.25647 0.26415 0.26707 0.27202 0.27350 0.28187 0.28505 0.29274 0.29798 0.30947 0.31997 0.32618 0.33854 0.35561 0.36191 0.39057 0.39777 0.41071 0.42049 0.43168 0.46392 0.46952 0.48752 0.49210 0.51041 0.51748 0.54015 0.54427 0.55652 0.55958 0.56919 0.57825 0.59170 0.59742 0.61294 0.64003 0.64570 0.65098 0.68717 0.69328 0.74905 0.93601 0.95897 0.96896 0.97942 0.98524 0.99539 1.00614 1.02045 1.02905 1.03648 1.04500 1.06034 1.07134 1.07374 1.08300 1.10817 1.11723 1.13073 1.14357 1.18642 1.24173 1.24516 1.25851 1.25984 1.27148 1.29909 1.30881 1.32124 1.33241 1.34490 1.35352 1.37038 1.37412 1.39222 1.40246 1.40604 1.42047 1.42781 1.44043 1.44891 1.46508 1.46984 1.48303 1.49534 1.50944 1.52957 1.54059 1.55953 1.56729 1.60148 1.62811 1.65265 1.65724 1.68828 1.71280 1.75889 1.76538 1.77731 1.79806 1.81728 2.00048 2.01071 2.03744 2.05374 2.09705 2.12897 2.18139 2.21247 2.23010 2.25833 2.27744 2.29728 2.35220 2.35978 2.40215 2.41854 2.46197 2.53694 2.59684 2.62728 2.67337 2.71289 2.72533 2.72970 2.74465 2.76404 2.78347 2.80901 3.08122 3.09260 3.10081 3.10829 3.12521 3.13068 3.14536 3.14888 3.15517 3.15931 3.17222 3.21190 3.23660 3.30610 3.32937 3.34791 3.36596 3.41970 3.52083 3.66758 3.69446 3.72562 3.77309 3.78547 3.80462 3.81256 3.81875 3.83894 3.84480 3.85341 3.87213 3.88256 3.91853 3.92850 3.93390 3.93904 3.93990 3.95321 3.97489 4.09817 4.21116 4.23281 4.35223 4.64730 4.65953 4.95604 5.02066 5.04556 5.06030 5.07090 5.12460 5.29863 5.34309 5.36225 5.40969 5.44131 5.46475 5.56950 5.65853 5.67905 5.69744 5.70802 5.75489 6.30912 6.33092 6.38165 6.40912 6.43738 6.48241 6.51789 6.61182 6.64972 14.54499 49.87508 49.89125 49.90952 49.93177 49.94454 49.96597 66.83776 66.84649 66.85716 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 B F F F O H H H H O H O H H H O H O H O H 0.967424 -0.493662 -0.473992 -0.454850 -0.779376 0.318851 0.397230 0.331827 0.419936 -0.730471 0.318382 -0.691667 0.329138 0.387370 0.327760 -0.718879 0.374238 -0.734453 0.317297 -0.824272 0.412169 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.967424 -0.493662 -0.473992 -0.454850 -0.460525 -0.024720 -0.034769 -0.012813 -0.019925 0.007833 -1.00000 -5.96361398e-01 -1.38175906e+00 -5.44910536e-01 8.57883920e+01 6.41716682e-01 8.46952339e+01 1.80316917e+00 -2.90599913e-01 8.23104041e+01 -19.3509 -3.9636 -0.0008 -0.0007 0.0005 15.4013 31.8677 50.9767 54.6630 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 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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 -783.1445593 2.604E-9 2.145E-5 0.1487041 0.1675284 -782.9770309 -782.9760867 -783.0427041 -5.3504553,-4.2229197,9.5733751,7.2313126,0.9300682,10.0131965 C01 [X(B1F3H11O6)] -0.5356857 -0.897514 1.2121642 2.3395677 0.0185479 -0.0199468 0.0218445 2.4589973 -0.0853271 -0.0474926 -0.128579 2.2327926 -1.0000112 -0.0823988 0.3496908 -0.0907897 -0.7799258 0.1303733 0.3867268 0.1407129 -1.1139086 -0.9289333 -0.2118458 -0.2418591 -0.2287093 -0.8427762 -0.2804214 -0.2335592 -0.2619901 -0.9184093 -1.2323798 0.2790326 -0.1248034 0.2969211 -0.7866659 0.0706388 -0.1370209 0.0855151 -0.6171901 -1.0509691 0.0797238 0.0299075 0.0523482 -1.5121183 0.2274377 0.0467575 0.2611569 -0.8216872 0.4033889 -0.016998 -0.0633098 0.0074081 0.3908504 0.0045414 -0.081065 -0.0367825 0.3205651 0.4053866 0.0352576 0.0392774 0.0076514 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-0.1577482 -0.1688949 -0.9171228 0.1019346 -0.1669021 0.0721385 -1.0796446 0.3748644 0.0441526 0.0573719 0.0743629 0.342006 -0.0508657 0.0399296 -0.002501 0.3806484 -1.1357189 -0.0920611 -0.0798756 -0.0811384 -0.9677415 0.1271536 -0.0913483 0.1364364 -1.1486564 0.8144292 -0.1936099 0.1369697 -0.1570954 0.4580458 -0.1016421 0.1615058 -0.1300987 0.4396099 83.8541544|0.8363608|83.8203884|1.8151794|-1.5388684|85.1194872 0.000031269 0.000062541 -0.000012101 -0.000042404 -0.000009693 0.000057299 0.000002587 -0.000000543 -0.000028705 0.000012656 -0.000011606 0.000017266 -0.000004759 -0.000025214 -0.000025849 0.000004705 -0.000006020 0.000038133 0.000008013 0.000020086 -0.000027031 -0.000006139 -0.000002467 -0.000015626 -0.000023174 -0.000002734 -0.000007989 -0.000029240 0.000002577 0.000011936 0.000009587 -0.000017134 0.000001948 -0.000016937 -0.000001819 -0.000003143 -0.000018305 -0.000005904 -0.000006997 0.000002446 0.000038146 -0.000034444 0.000009570 0.000007185 0.000003378 -0.000002633 -0.000037506 0.000038060 -0.000000490 -0.000004354 -0.000022075 0.000033223 0.000014092 0.000014034 0.000004322 -0.000012908 -0.000027410 -0.000007869 0.000001574 0.000017878 0.000033572 -0.000008299 0.000011438 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6102,.1124,-.4016;-.84,.2424,-1.6248;-.9668,.9069,.5924;-2.8879,.6604,-.6674;-1.6586,-1.2424,.062;-2.1312,-1.8141,-.5543;2.0618,-.0616,1.9716;.8936,1.1459,.6531;1.1716,-1.9532,1.4421;1.7882,-.9355,-1.3798;.9402,-.5715,-1.6796;.8172,2.6018,-1.8779;1.3663,2.3667,-1.1139;1.5216,-1.5837,-.6915;.1624,1.8869,-1.9021;1.861,1.1165,.5598;1.9936,.4356,-.1343;2.074,-.8183,2.5958;1.4962,-.5525,3.3219;.7675,-2.4774,.7207;-.1019,-2.0564,.5544; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6102,.1124,-.4016;-.84,.2424,-1.6248;-.9668,.9069,.5924;-2.8879,.6604,-.6674;-1.6586,-1.2424,.062;-2.1312,-1.8141,-.5543;2.0618,-.0616,1.9716;.8936,1.1459,.6531;1.1716,-1.9532,1.4421;1.7882,-.9355,-1.3798;.9402,-.5715,-1.6796;.8172,2.6018,-1.8779;1.3662,2.3667,-1.1139;1.5216,-1.5837,-.6915;.1624,1.8869,-1.9021;1.861,1.1165,.5598;1.9936,.4356,-.1343;2.074,-.8183,2.5958;1.4962,-.5525,3.3219;.7675,-2.4774,.7207;-.1019,-2.0564,.5544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF16 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 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 664.7598887966 21 21 21 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) -0.0218412664 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.451300 0.000000 1.425995 2.318103 0.000000 1.415438 2.298993 2.310535 0.000000 1.432712 2.391663 2.319378 2.379874 0.000000 2.001464 2.653736 3.174024 2.590103 0.964298 0.000000 4.375614 4.631017 3.465865 5.655509 4.345384 5.199219 0.000000 2.906825 3.001689 1.876626 4.034715 3.545012 4.400927 2.135670 0.000000 3.924826 4.274646 3.670763 5.268806 3.228035 3.861756 2.156545 3.209946 0.000000 3.688409 2.890477 3.856709 4.992070 3.748881 4.100649 3.474247 3.043869 3.062547 0.000000 2.933510 1.958169 3.314242 4.146872 3.199575 3.499111 3.853427 2.897041 3.421620 0.970312 0.000000 3.777438 2.894314 3.486798 4.354532 4.966981 5.472197 4.843694 2.920883 5.647633 3.701811 3.181864 0.000000 3.801166 3.105002 3.238172 4.605274 4.853714 5.479439 3.987614 2.199165 5.023205 3.339647 3.022330 0.969720 0.000000 3.573385 3.127758 3.747485 4.947786 3.286067 3.662607 3.114552 3.106921 2.193412 0.982439 1.529402 4.407114 3.976019 0.000000 2.922731 1.945723 2.908257 3.511822 4.118983 4.557846 4.733872 2.759111 5.191124 3.298730 2.588026 0.969800 1.516808 3.918932 0.000000 3.739207 3.582073 2.835681 4.926007 4.266122 5.076066 1.849728 0.972312 3.267486 2.824509 2.951562 3.039384 2.146887 2.995321 3.088580 0.000000 3.628155 3.207486 3.084487 4.915666 4.024081 4.717129 2.164862 1.527899 2.977746 1.863708 2.124101 3.019353 2.254426 2.147326 2.929929 0.981275 0.000000 4.839834 5.237299 4.029384 6.120062 4.531281 5.347686 0.980992 3.004215 1.852886 3.987592 4.430030 5.769797 4.940379 3.420091 5.585956 2.816765 3.005352 0.000000 4.894583 5.528073 3.955547 6.050310 4.588720 5.456598 1.544129 3.220302 2.366654 4.726380 5.032378 6.119570 5.311861 4.143860 5.917775 3.247804 3.628972 0.965296 0.000000 3.690538 3.934778 3.804960 5.013455 2.800953 3.235398 3.012643 3.626103 0.979084 2.798500 3.069796 5.705577 5.214400 1.833429 5.127559 3.760015 3.274154 2.824115 3.317072 0.000000 2.809323 3.252354 3.087117 4.078644 1.824384 2.325010 3.266351 3.354854 1.555812 2.927522 2.877779 5.334740 4.950007 2.100339 4.653293 3.730947 3.327994 3.230272 3.531991 0.980227 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.4411,-.8444,-.2319;1.5617,.1429,.825;.75,-.2255,-1.3148;2.7578,-1.1546,-.6485;.6928,-1.992,.187;1.145,-2.4772,.8871;-2.6352,.4868,-1.1021;-.5817,1.0719,-1.0599;-2.4415,-1.2201,.2015;-1.0074,.8487,1.9458;-.0682,.6853,1.765;1.3929,2.9231,.0382;.4839,2.8339,-.2876;-1.4295,-.0108,1.7261;1.6118,2.021,.3188;-1.2694,1.6807,-.7407;-1.2733,1.5188,.2272;-3.2756,-.2552,-1.1425;-3.1202,-.673,-1.9987;-1.9662,-1.5934,.9718;-1.0588,-1.7754,.649; 0.9458714 0.6794299 0.5433198 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= 286 RedAO= T EigKep= 2.19D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144559269810 -783.144559270 1 7.806383384092e+02 -3.201532585909e+03 9.730034293027e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT62.900S Wed Jun 28 09:05:48 2023 -24.64230 -24.64220 -24.63374 -19.12305 -19.12142 -19.11636 -19.11609 -19.11183 -19.10963 -6.84944 -1.19256 -1.15137 -1.14610 -1.02062 -1.00860 -1.00700 -1.00236 -0.99860 -0.98847 -0.57136 -0.53263 -0.53175 -0.52628 -0.52180 -0.51982 -0.51368 -0.49403 -0.48832 -0.43283 -0.42836 -0.41199 -0.40736 -0.40208 -0.39976 -0.39454 -0.38948 -0.38445 -0.37805 -0.36535 -0.35162 -0.32319 -0.31937 -0.31765 -0.31589 -0.31469 -0.30880 -0.00211 0.02475 0.02965 0.03540 0.07414 0.08524 0.08636 0.10157 0.10725 0.13417 0.13874 0.14396 0.15093 0.15212 0.15608 0.16543 0.16907 0.17885 0.18104 0.19275 0.20484 0.21413 0.21656 0.22207 0.22465 0.23177 0.23975 0.24762 0.25054 0.25647 0.26415 0.26707 0.27202 0.27350 0.28187 0.28505 0.29274 0.29798 0.30947 0.31997 0.32618 0.33854 0.35561 0.36191 0.39057 0.39777 0.41071 0.42049 0.43168 0.46392 0.46952 0.48752 0.49210 0.51041 0.51748 0.54015 0.54427 0.55652 0.55958 0.56919 0.57825 0.59170 0.59742 0.61294 0.64003 0.64570 0.65098 0.68717 0.69328 0.74905 0.93601 0.95897 0.96896 0.97942 0.98524 0.99539 1.00614 1.02045 1.02905 1.03648 1.04500 1.06034 1.07134 1.07374 1.08300 1.10817 1.11723 1.13073 1.14357 1.18642 1.24173 1.24516 1.25851 1.25984 1.27148 1.29909 1.30881 1.32124 1.33241 1.34490 1.35352 1.37038 1.37412 1.39222 1.40246 1.40604 1.42047 1.42781 1.44043 1.44891 1.46508 1.46984 1.48303 1.49534 1.50944 1.52957 1.54059 1.55953 1.56729 1.60148 1.62811 1.65265 1.65724 1.68828 1.71280 1.75889 1.76538 1.77731 1.79806 1.81728 2.00048 2.01071 2.03744 2.05374 2.09705 2.12897 2.18139 2.21247 2.23010 2.25833 2.27744 2.29728 2.35220 2.35978 2.40215 2.41854 2.46197 2.53694 2.59684 2.62728 2.67337 2.71289 2.72533 2.72970 2.74465 2.76404 2.78347 2.80901 3.08122 3.09260 3.10081 3.10829 3.12521 3.13068 3.14536 3.14888 3.15517 3.15931 3.17222 3.21190 3.23660 3.30610 3.32937 3.34791 3.36596 3.41970 3.52083 3.66758 3.69446 3.72562 3.77309 3.78547 3.80462 3.81256 3.81875 3.83894 3.84480 3.85341 3.87213 3.88256 3.91853 3.92850 3.93390 3.93904 3.93990 3.95321 3.97489 4.09817 4.21116 4.23281 4.35223 4.64730 4.65953 4.95604 5.02066 5.04556 5.06030 5.07090 5.12460 5.29863 5.34309 5.36225 5.40969 5.44131 5.46475 5.56950 5.65853 5.67905 5.69744 5.70802 5.75489 6.30912 6.33092 6.38165 6.40912 6.43738 6.48241 6.51789 6.61182 6.64972 14.54499 49.87508 49.89125 49.90952 49.93177 49.94454 49.96597 66.83776 66.84649 66.85716 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 B F F F O H H H H O H O H H H O H O H O H 0.967425 -0.493663 -0.473992 -0.454850 -0.779376 0.318851 0.397230 0.331827 0.419936 -0.730471 0.318382 -0.691667 0.329137 0.387369 0.327760 -0.718879 0.374239 -0.734453 0.317297 -0.824272 0.412169 -1.00000 -1.5158 -3.5121 -1.3850 4.0682 -96.6290 -87.4285 -70.3081 -5.6657 13.6161 -2.5618 -11.8405 -2.6400 14.4804 -5.6657 13.6161 -2.5618 25.2034 -60.2641 -32.0887 -9.2379 -3.1915 -3.0496 1.7582 -14.7867 -0.2045 -20.8072 -1633.0725 -1101.8069 -460.1406 -2.5943 37.7423 -135.4301 -19.6431 76.6871 -9.2711 -453.4047 -284.7473 -236.5966 24.0513 39.0093 11.2879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-079 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF16 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1445593 RMSD=2.755e-09 Dipole=-0.535686,-0.8975138,1.2121643 Quadrupole=-5.3504559,-4.2229219,9.5733778,7.2313106,0.9300657,10.0131948 PG=C01 [X(B1F3H11O6)] 0 -1.6102122629 0.112355961 -0.4016208473 0 -0.8399619969 0.2424046506 -1.6247621538 0 -0.9667620774 0.906884346 0.5924406081 0 -2.8878895289 0.6604306658 -0.6673624869 0 -1.6586409455 -1.2424054584 0.0619966262 0 -2.1311677182 -1.8140818578 -0.5542630726 0 2.061793776 -0.0616380005 1.9715821622 0 0.893598284 1.1458516501 0.6531071051 0 1.171616754 -1.9531742355 1.442090394 0 1.7882460032 -0.9354712209 -1.3798319228 0 0.9402108548 -0.5714785328 -1.6795842543 0 0.8171909511 2.6018172061 -1.8778777195 0 1.3662503818 2.3667187434 -1.1139276699 0 1.521612703 -1.583739281 -0.6914697402 0 0.1623996433 1.8868517526 -1.9020762552 0 1.8609739882 1.1164777583 0.5597723553 0 1.9936126572 0.4356121548 -0.1342955514 0 2.0739979953 -0.8183220509 2.5957826379 0 1.4962173666 -0.5525245738 3.3219484982 0 0.7675113299 -2.4774290998 0.7206606698 0 -0.1019210446 -2.0563728162 0.5543952231 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6102,.1124,-.4016;-.84,.2424,-1.6248;-.9668,.9069,.5924;-2.8879,.6604,-.6674;-1.6586,-1.2424,.062;-2.1312,-1.8141,-.5543;2.0618,-.0616,1.9716;.8936,1.1459,.6531;1.1716,-1.9532,1.4421;1.7882,-.9355,-1.3798;.9402,-.5715,-1.6796;.8172,2.6018,-1.8779;1.3662,2.3667,-1.1139;1.5216,-1.5837,-.6915;.1624,1.8869,-1.9021;1.861,1.1165,.5598;1.9936,.4356,-.1343;2.074,-.8183,2.5958;1.4962,-.5525,3.3219;.7675,-2.4774,.7207;-.1019,-2.0564,.5544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF16 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 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 664.7598887966 21 21 21 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) -0.0218412664 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.451300 0.000000 1.425995 2.318103 0.000000 1.415438 2.298993 2.310535 0.000000 1.432712 2.391663 2.319378 2.379874 0.000000 2.001464 2.653736 3.174024 2.590103 0.964298 0.000000 4.375614 4.631017 3.465865 5.655509 4.345384 5.199219 0.000000 2.906825 3.001689 1.876626 4.034715 3.545012 4.400927 2.135670 0.000000 3.924826 4.274646 3.670763 5.268806 3.228035 3.861756 2.156545 3.209946 0.000000 3.688409 2.890477 3.856709 4.992070 3.748881 4.100649 3.474247 3.043869 3.062547 0.000000 2.933510 1.958169 3.314242 4.146872 3.199575 3.499111 3.853427 2.897041 3.421620 0.970312 0.000000 3.777438 2.894314 3.486798 4.354532 4.966981 5.472197 4.843694 2.920883 5.647633 3.701811 3.181864 0.000000 3.801166 3.105002 3.238172 4.605274 4.853714 5.479439 3.987614 2.199165 5.023205 3.339647 3.022330 0.969720 0.000000 3.573385 3.127758 3.747485 4.947786 3.286067 3.662607 3.114552 3.106921 2.193412 0.982439 1.529402 4.407114 3.976019 0.000000 2.922731 1.945723 2.908257 3.511822 4.118983 4.557846 4.733872 2.759111 5.191124 3.298730 2.588026 0.969800 1.516808 3.918932 0.000000 3.739207 3.582073 2.835681 4.926007 4.266122 5.076066 1.849728 0.972312 3.267486 2.824509 2.951562 3.039384 2.146887 2.995321 3.088580 0.000000 3.628155 3.207486 3.084487 4.915666 4.024081 4.717129 2.164862 1.527899 2.977746 1.863708 2.124101 3.019353 2.254426 2.147326 2.929929 0.981275 0.000000 4.839834 5.237299 4.029384 6.120062 4.531281 5.347686 0.980992 3.004215 1.852886 3.987592 4.430030 5.769797 4.940379 3.420091 5.585956 2.816765 3.005352 0.000000 4.894583 5.528073 3.955547 6.050310 4.588720 5.456598 1.544129 3.220302 2.366654 4.726380 5.032378 6.119570 5.311861 4.143860 5.917775 3.247804 3.628972 0.965296 0.000000 3.690538 3.934778 3.804960 5.013455 2.800953 3.235398 3.012643 3.626103 0.979084 2.798500 3.069796 5.705577 5.214400 1.833429 5.127559 3.760015 3.274154 2.824115 3.317072 0.000000 2.809323 3.252354 3.087117 4.078644 1.824384 2.325010 3.266351 3.354854 1.555812 2.927522 2.877779 5.334740 4.950007 2.100339 4.653293 3.730947 3.327994 3.230272 3.531991 0.980227 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.4411,-.8444,-.2319;1.5617,.1429,.825;.75,-.2255,-1.3148;2.7578,-1.1546,-.6485;.6928,-1.992,.187;1.145,-2.4772,.8871;-2.6352,.4868,-1.1021;-.5817,1.0719,-1.0599;-2.4415,-1.2201,.2015;-1.0074,.8487,1.9458;-.0682,.6853,1.765;1.3929,2.9231,.0382;.4839,2.8339,-.2876;-1.4295,-.0108,1.7261;1.6118,2.021,.3188;-1.2694,1.6807,-.7407;-1.2733,1.5188,.2272;-3.2756,-.2552,-1.1425;-3.1202,-.673,-1.9987;-1.9662,-1.5934,.9718;-1.0588,-1.7754,.649; 0.9458714 0.6794299 0.5433198 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= 286 RedAO= T EigKep= 2.19D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.144559269810 -783.144559270 1 7.806383384092e+02 -3.201532585909e+03 9.730034293027e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1092.100S Wed Jun 28 09:08:24 2023 -24.64230 -24.64220 -24.63374 -19.12305 -19.12142 -19.11636 -19.11609 -19.11183 -19.10963 -6.84944 -1.19256 -1.15137 -1.14610 -1.02062 -1.00860 -1.00700 -1.00236 -0.99860 -0.98847 -0.57136 -0.53263 -0.53175 -0.52628 -0.52180 -0.51982 -0.51368 -0.49403 -0.48832 -0.43283 -0.42836 -0.41199 -0.40736 -0.40208 -0.39976 -0.39454 -0.38948 -0.38445 -0.37805 -0.36535 -0.35162 -0.32319 -0.31937 -0.31765 -0.31589 -0.31469 -0.30880 -0.00211 0.02475 0.02965 0.03540 0.07414 0.08524 0.08636 0.10157 0.10725 0.13417 0.13874 0.14396 0.15093 0.15212 0.15608 0.16543 0.16907 0.17885 0.18104 0.19275 0.20484 0.21413 0.21656 0.22207 0.22465 0.23177 0.23975 0.24762 0.25054 0.25647 0.26415 0.26707 0.27202 0.27350 0.28187 0.28505 0.29274 0.29798 0.30947 0.31997 0.32618 0.33854 0.35561 0.36191 0.39057 0.39777 0.41071 0.42049 0.43168 0.46392 0.46952 0.48752 0.49210 0.51041 0.51748 0.54015 0.54427 0.55652 0.55958 0.56919 0.57825 0.59170 0.59742 0.61294 0.64003 0.64570 0.65098 0.68717 0.69328 0.74905 0.93601 0.95897 0.96896 0.97942 0.98524 0.99539 1.00614 1.02045 1.02905 1.03648 1.04500 1.06034 1.07134 1.07374 1.08300 1.10817 1.11723 1.13073 1.14357 1.18642 1.24173 1.24516 1.25851 1.25984 1.27148 1.29909 1.30881 1.32124 1.33241 1.34490 1.35352 1.37038 1.37412 1.39222 1.40246 1.40604 1.42047 1.42781 1.44043 1.44891 1.46508 1.46984 1.48303 1.49534 1.50944 1.52957 1.54059 1.55953 1.56729 1.60148 1.62811 1.65265 1.65724 1.68828 1.71280 1.75889 1.76538 1.77731 1.79806 1.81728 2.00048 2.01071 2.03744 2.05374 2.09705 2.12897 2.18139 2.21247 2.23010 2.25833 2.27744 2.29728 2.35220 2.35978 2.40215 2.41854 2.46197 2.53694 2.59684 2.62728 2.67337 2.71289 2.72533 2.72970 2.74465 2.76404 2.78347 2.80901 3.08122 3.09260 3.10081 3.10829 3.12521 3.13068 3.14536 3.14888 3.15517 3.15931 3.17222 3.21190 3.23660 3.30610 3.32937 3.34791 3.36596 3.41970 3.52083 3.66758 3.69446 3.72562 3.77309 3.78547 3.80462 3.81256 3.81875 3.83894 3.84480 3.85341 3.87213 3.88256 3.91853 3.92850 3.93390 3.93904 3.93990 3.95321 3.97489 4.09817 4.21116 4.23281 4.35223 4.64730 4.65953 4.95604 5.02066 5.04556 5.06030 5.07090 5.12460 5.29863 5.34309 5.36225 5.40969 5.44131 5.46475 5.56950 5.65853 5.67905 5.69744 5.70802 5.75489 6.30912 6.33092 6.38165 6.40912 6.43738 6.48241 6.51789 6.61182 6.64972 14.54499 49.87508 49.89125 49.90952 49.93177 49.94454 49.96597 66.83776 66.84649 66.85716 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 B F F F O H H H H O H O H H H O H O H O H 0.967425 -0.493663 -0.473992 -0.454850 -0.779376 0.318851 0.397230 0.331827 0.419936 -0.730471 0.318382 -0.691667 0.329137 0.387369 0.327760 -0.718879 0.374239 -0.734453 0.317297 -0.824272 0.412169 -1.00000 -1.5158 -3.5121 -1.3850 4.0682 -96.6290 -87.4285 -70.3081 -5.6657 13.6161 -2.5618 -11.8405 -2.6400 14.4804 -5.6657 13.6161 -2.5618 25.2034 -60.2641 -32.0887 -9.2379 -3.1915 -3.0496 1.7582 -14.7867 -0.2045 -20.8072 -1633.0725 -1101.8069 -460.1406 -2.5943 37.7423 -135.4301 -19.6431 76.6871 -9.2711 -453.4047 -284.7473 -236.5966 24.0513 39.0093 11.2879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-079 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF16 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1445593 RMSD=2.755e-09 Dipole=-0.535686,-0.8975138,1.2121643 Quadrupole=-5.3504559,-4.2229219,9.5733778,7.2313106,0.9300657,10.0131948 PG=C01 [X(B1F3H11O6)] 0 -1.6102122629 0.112355961 -0.4016208473 0 -0.8399619969 0.2424046506 -1.6247621538 0 -0.9667620774 0.906884346 0.5924406081 0 -2.8878895289 0.6604306658 -0.6673624869 0 -1.6586409455 -1.2424054584 0.0619966262 0 -2.1311677182 -1.8140818578 -0.5542630726 0 2.061793776 -0.0616380005 1.9715821622 0 0.893598284 1.1458516501 0.6531071051 0 1.171616754 -1.9531742355 1.442090394 0 1.7882460032 -0.9354712209 -1.3798319228 0 0.9402108548 -0.5714785328 -1.6795842543 0 0.8171909511 2.6018172061 -1.8778777195 0 1.3662503818 2.3667187434 -1.1139276699 0 1.521612703 -1.583739281 -0.6914697402 0 0.1623996433 1.8868517526 -1.9020762552 0 1.8609739882 1.1164777583 0.5597723553 0 1.9936126572 0.4356121548 -0.1342955514 0 2.0739979953 -0.8183220509 2.5957826379 0 1.4962173666 -0.5525245738 3.3219484982 0 0.7675113299 -2.4774290998 0.7206606698 0 -0.1019210446 -2.0563728162 0.5543952231 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6102,.1124,-.4016;-.84,.2424,-1.6248;-.9668,.9069,.5924;-2.8879,.6604,-.6674;-1.6586,-1.2424,.062;-2.1312,-1.8141,-.5543;2.0618,-.0616,1.9716;.8936,1.1459,.6531;1.1716,-1.9532,1.4421;1.7882,-.9355,-1.3798;.9402,-.5715,-1.6796;.8172,2.6018,-1.8779;1.3662,2.3667,-1.1139;1.5216,-1.5837,-.6915;.1624,1.8869,-1.9021;1.861,1.1165,.5598;1.9936,.4356,-.1343;2.074,-.8183,2.5958;1.4962,-.5525,3.3219;.7675,-2.4774,.7207;-.1019,-2.0564,.5544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF16 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 11 19 19 19 16 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 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 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 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 549 A 489 A 489 701 549 46 46 664.7598887966 21 21 21 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) -0.0218412664 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.451300 0.000000 1.425995 2.318103 0.000000 1.415438 2.298993 2.310535 0.000000 1.432712 2.391663 2.319378 2.379874 0.000000 2.001464 2.653736 3.174024 2.590103 0.964298 0.000000 4.375614 4.631017 3.465865 5.655509 4.345384 5.199219 0.000000 2.906825 3.001689 1.876626 4.034715 3.545012 4.400927 2.135670 0.000000 3.924826 4.274646 3.670763 5.268806 3.228035 3.861756 2.156545 3.209946 0.000000 3.688409 2.890477 3.856709 4.992070 3.748881 4.100649 3.474247 3.043869 3.062547 0.000000 2.933510 1.958169 3.314242 4.146872 3.199575 3.499111 3.853427 2.897041 3.421620 0.970312 0.000000 3.777438 2.894314 3.486798 4.354532 4.966981 5.472197 4.843694 2.920883 5.647633 3.701811 3.181864 0.000000 3.801166 3.105002 3.238172 4.605274 4.853714 5.479439 3.987614 2.199165 5.023205 3.339647 3.022330 0.969720 0.000000 3.573385 3.127758 3.747485 4.947786 3.286067 3.662607 3.114552 3.106921 2.193412 0.982439 1.529402 4.407114 3.976019 0.000000 2.922731 1.945723 2.908257 3.511822 4.118983 4.557846 4.733872 2.759111 5.191124 3.298730 2.588026 0.969800 1.516808 3.918932 0.000000 3.739207 3.582073 2.835681 4.926007 4.266122 5.076066 1.849728 0.972312 3.267486 2.824509 2.951562 3.039384 2.146887 2.995321 3.088580 0.000000 3.628155 3.207486 3.084487 4.915666 4.024081 4.717129 2.164862 1.527899 2.977746 1.863708 2.124101 3.019353 2.254426 2.147326 2.929929 0.981275 0.000000 4.839834 5.237299 4.029384 6.120062 4.531281 5.347686 0.980992 3.004215 1.852886 3.987592 4.430030 5.769797 4.940379 3.420091 5.585956 2.816765 3.005352 0.000000 4.894583 5.528073 3.955547 6.050310 4.588720 5.456598 1.544129 3.220302 2.366654 4.726380 5.032378 6.119570 5.311861 4.143860 5.917775 3.247804 3.628972 0.965296 0.000000 3.690538 3.934778 3.804960 5.013455 2.800953 3.235398 3.012643 3.626103 0.979084 2.798500 3.069796 5.705577 5.214400 1.833429 5.127559 3.760015 3.274154 2.824115 3.317072 0.000000 2.809323 3.252354 3.087117 4.078644 1.824384 2.325010 3.266351 3.354854 1.555812 2.927522 2.877779 5.334740 4.950007 2.100339 4.653293 3.730947 3.327994 3.230272 3.531991 0.980227 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.4411,-.8444,-.2319;1.5617,.1429,.825;.75,-.2255,-1.3148;2.7578,-1.1546,-.6485;.6928,-1.992,.187;1.145,-2.4772,.8871;-2.6352,.4868,-1.1021;-.5817,1.0719,-1.0599;-2.4415,-1.2201,.2015;-1.0074,.8487,1.9458;-.0682,.6853,1.765;1.3929,2.9231,.0382;.4839,2.8339,-.2876;-1.4295,-.0108,1.7261;1.6118,2.021,.3188;-1.2694,1.6807,-.7407;-1.2733,1.5188,.2272;-3.2756,-.2552,-1.1425;-3.1202,-.673,-1.9987;-1.9662,-1.5934,.9718;-1.0588,-1.7754,.649; 0.9458714 0.6794299 0.5433198 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= 489 RedAO= T EigKep= 5.76D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148825492180 -783.182097816465 -0.033272324284 -783.182266325881 -0.000168509416 -783.182421672511 -0.000155346630 -783.182430698341 -0.000009025830 -783.182431588108 -0.000000889767 -783.182431604798 -0.000000016690 -783.182431612910 -0.000000008112 -783.182431612948 -0.000000000038 -783.182431613 9 7.805233321729e+02 -3.201889590574e+03 9.734375678608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1181.800S Wed Jun 28 09:10:52 2023 -24.64025 -24.64015 -24.63191 -19.12271 -19.12071 -19.11600 -19.11592 -19.10987 -19.10925 -6.83929 -1.18881 -1.14841 -1.14308 -1.01905 -1.00709 -1.00537 -1.00067 -0.99638 -0.98675 -0.56790 -0.53086 -0.52965 -0.52428 -0.52030 -0.51830 -0.51133 -0.49115 -0.48535 -0.43172 -0.42738 -0.41107 -0.40680 -0.40160 -0.39975 -0.39411 -0.38926 -0.38354 -0.37731 -0.36444 -0.35051 -0.32318 -0.31939 -0.31767 -0.31604 -0.31429 -0.30864 -0.00254 0.02423 0.02890 0.03475 0.07220 0.08330 0.08531 0.09925 0.10459 0.13040 0.13517 0.14109 0.14773 0.14946 0.15242 0.15969 0.16485 0.17569 0.17939 0.18877 0.19733 0.20756 0.21243 0.21901 0.21958 0.22369 0.23775 0.24153 0.24350 0.24812 0.25478 0.25762 0.26145 0.26208 0.26855 0.27673 0.27887 0.29048 0.29950 0.30615 0.31318 0.31988 0.34736 0.35242 0.37065 0.38240 0.39315 0.40398 0.41287 0.42434 0.43164 0.43875 0.45294 0.47739 0.47969 0.49251 0.49546 0.51523 0.52187 0.52862 0.53498 0.53910 0.54836 0.55815 0.56869 0.58396 0.58959 0.59354 0.59884 0.60750 0.61812 0.62835 0.63815 0.64918 0.66587 0.66947 0.69495 0.69971 0.71654 0.74120 0.74821 0.76721 0.77503 0.78625 0.80942 0.81834 0.82345 0.84693 0.85389 0.86042 0.87932 0.88610 0.90731 0.91497 0.92463 0.93678 0.94409 0.95057 0.96963 0.97430 0.98761 0.99941 1.00897 1.02070 1.02377 1.02798 1.03167 1.03412 1.03884 1.05057 1.06515 1.08165 1.08529 1.09422 1.10899 1.11044 1.11615 1.13018 1.13829 1.15629 1.16617 1.17417 1.19643 1.20973 1.21073 1.22022 1.22699 1.23958 1.24689 1.25868 1.26473 1.28230 1.28625 1.30620 1.31131 1.31819 1.33685 1.34199 1.35087 1.35877 1.37067 1.38098 1.38568 1.39598 1.40755 1.42554 1.43144 1.44453 1.45077 1.46189 1.48166 1.48444 1.49440 1.52134 1.52826 1.54600 1.57261 1.59016 1.59880 1.60932 1.63340 1.64341 1.65482 1.67089 1.69861 1.69996 1.72066 1.72751 1.74923 1.76591 1.79800 1.80900 1.83976 1.88201 1.88621 1.90056 1.93805 1.95583 1.98500 2.00159 2.02338 2.07094 2.09592 2.14547 2.17874 2.19815 2.20210 2.22582 2.23881 2.26509 2.28619 2.29808 2.32225 2.34672 2.48825 2.56625 2.57305 2.66114 2.68092 2.70545 2.71930 2.73986 2.74671 2.77860 2.78998 2.80092 2.81354 2.83925 2.86061 2.91162 2.97966 2.99526 3.03337 3.09441 3.11883 3.15702 3.17606 3.20112 3.21665 3.26157 3.27474 3.29533 3.30511 3.32585 3.33465 3.35108 3.37337 3.39620 3.39932 3.41876 3.42679 3.46155 3.47575 3.49027 3.50358 3.51558 3.52091 3.54840 3.56194 3.57225 3.58562 3.61899 3.70247 3.75290 3.82950 3.88708 3.90261 3.92825 3.95222 3.98582 4.03346 4.04471 4.07210 4.10437 4.11175 4.14076 4.17291 4.18175 4.20216 4.22678 4.23171 4.25379 4.31289 4.34095 4.35415 4.38611 4.41175 4.65167 4.65517 4.66076 4.67279 4.68420 4.69188 4.71389 4.71741 4.72568 4.74634 4.76223 4.77944 4.79003 4.80796 4.84120 4.86942 4.88025 4.89206 4.89801 4.90983 4.91552 4.92554 4.96681 5.00092 5.01644 5.01860 5.02770 5.02895 5.03944 5.05523 5.05743 5.07495 5.08164 5.10238 5.15753 5.16136 5.19513 5.19867 5.21217 5.23021 5.24789 5.26307 5.27117 5.29079 5.29553 5.31737 5.32352 5.34581 5.35750 5.36248 5.38297 5.40290 5.41593 5.42066 5.44288 5.45495 5.46344 5.47286 5.48908 5.52284 5.55174 5.59313 5.60555 5.61247 5.62169 5.63219 5.64828 5.65772 5.69182 5.71208 5.72512 5.74284 5.80361 5.81215 5.83730 5.84808 5.87941 5.90744 5.99121 6.09594 6.41296 6.47290 6.48991 6.51324 6.54126 6.60595 6.65231 6.66012 6.66491 6.67717 6.69787 6.70916 6.74275 6.75473 6.79184 6.85882 6.86694 6.92396 6.93874 6.95536 6.98653 7.00037 7.01963 7.03110 7.03775 7.07391 7.07848 7.08636 7.10374 7.11784 7.13985 7.15032 7.22396 7.31713 7.36690 7.39224 7.43462 7.44068 7.64050 8.04557 8.07732 14.33924 14.34406 14.36312 14.37631 14.38217 14.38526 14.39199 14.39740 14.40269 14.41638 14.42934 14.44054 14.45237 14.45605 14.46552 14.47618 14.49746 14.54809 14.63905 14.66026 14.67872 14.71401 14.72556 14.78587 14.99030 15.07283 15.08386 15.09528 15.09786 15.11362 16.00634 19.34799 19.35549 19.37267 19.37371 19.38209 19.39561 19.42501 19.43389 19.45309 19.50118 19.53006 19.56268 19.58143 19.62933 19.64471 50.00858 50.01778 50.05872 50.06061 50.07513 50.18002 66.98770 67.06707 67.07731 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 B F F F O H H H H O H O H H H O H O H O H 1.238107 -0.440392 -0.514776 -0.559009 -0.932664 0.284668 0.450831 0.345758 0.428569 -0.755281 0.326266 -0.762031 0.363722 0.407426 0.360512 -0.754239 0.381116 -0.751023 0.286131 -0.886955 0.483263 -1.00000 -1.6600 -3.2514 -1.2532 3.8597 -94.9872 -86.0882 -69.7407 -5.3142 13.1271 -2.5299 -11.3818 -2.4828 13.8646 -5.3142 13.1271 -2.5299 21.5872 -56.0247 -30.7615 -8.7591 -2.4288 -2.1494 1.3167 -14.3238 0.1623 -20.2032 -1608.1113 -1083.5550 -457.1978 1.2183 36.3986 -128.6835 -20.2678 73.0234 -8.1474 -446.1386 -282.7829 -233.7897 23.0613 37.7873 11.1993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-079 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF16 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1824316 RMSD=5.655e-09 Dipole=-0.4174966,-0.8777661,1.1666792 Quadrupole=-5.2457129,-3.9694026,9.2151155,6.971611,0.9273113,9.5642909 PG=C01 [X(B1F3H11O6)] 0 -1.6102122629 0.112355961 -0.4016208473 0 -0.8399619969 0.2424046506 -1.6247621538 0 -0.9667620774 0.906884346 0.5924406081 0 -2.8878895289 0.6604306658 -0.6673624869 0 -1.6586409455 -1.2424054584 0.0619966262 0 -2.1311677182 -1.8140818578 -0.5542630726 0 2.061793776 -0.0616380005 1.9715821622 0 0.893598284 1.1458516501 0.6531071051 0 1.171616754 -1.9531742355 1.442090394 0 1.7882460032 -0.9354712209 -1.3798319228 0 0.9402108548 -0.5714785328 -1.6795842543 0 0.8171909511 2.6018172061 -1.8778777195 0 1.3662503818 2.3667187434 -1.1139276699 0 1.521612703 -1.583739281 -0.6914697402 0 0.1623996433 1.8868517526 -1.9020762552 0 1.8609739882 1.1164777583 0.5597723553 0 1.9936126572 0.4356121548 -0.1342955514 0 2.0739979953 -0.8183220509 2.5957826379 0 1.4962173666 -0.5525245738 3.3219484982 0 0.7675113299 -2.4774290998 0.7206606698 0 -0.1019210446 -2.0563728162 0.5543952231