Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF100 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0796,-.3301,-.4134;.5847,.3554,-1.4771;.8491,-1.196,.1725;-.5364,.6007,.5105;-1.238,-1.0494,-.9383;-2.2374,-1.4677,-.0689;2.0267,1.1346,-1.028;4.5035,-.6225,.44;2.1051,4.3046,.3025;-5.0817,-.2709,-.9043;2.8128,1.5799,-.6352;2.4523,2.3715,-.0608;-3.0261,-1.794,.573;-3.907,-1.2933,.3346;3.2622,.8896,-.0019;-2.7895,-1.5561,1.4822;1.897,3.4656,.7317;2.3555,3.5014,1.5798;3.8445,-.1048,.9185;3.1313,-.7286,1.1033;-5.1515,-.5969,.0015;-5.8692,-1.2416,-.0253;-.9986,-1.7838,-1.5171; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141334/Gau-11450.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141334/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF100 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4292 1.3984 1.3887 1.4611 1.6995 1.3891 0.9652 1.0679 0.9851 0.965 0.9651 0.9651 1.0423 1.039 1.4607 1.041 0.9692 1.4645 1.4748 0.9649 0.9653 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.4629 109.0608 109.7084 110.7792 111.8525 107.9492 114.683 119.5902 113.1649 108.9462 106.6796 106.7313 108.5575 109.8968 107.9735 107.6588 109.144 104.8395 108.9082 108.7776 104.6459 105.2779 108.2235 104.6758 108.6962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 2 11 13 11 5 2 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 20 1 9 1 10 20 1 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2693 178.058 180.3731 177.8225 178.693 186.9807 180.8875 180.0638 181.0126 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -53.4926 66.6515 -175.3072 -161.8942 67.6329 78.956 -51.517 -43.1643 -173.6373 -71.0467 42.4665 115.4423 -1.9159 -111.8805 130.7614 -109.2101 136.3629 136.5087 22.0816 90.9118 -20.6475 -155.1597 93.2809 21.6917 134.8002 139.1691 -107.7224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 644.1914176062 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.00D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 33 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00135 0.00198 0.00277 0.00344 0.00722 0.01092 0.01977 0.02127 0.02212 0.02400 0.02550 0.02891 0.03191 0.03723 0.03761 0.04093 0.04536 0.04909 0.05303 0.05457 0.05764 0.06462 0.06785 0.07549 0.08399 0.10264 0.11246 0.11956 0.12127 0.12413 0.12721 0.13521 0.13778 0.14718 0.15309 0.15760 0.15957 0.16053 0.16141 0.16333 0.17847 0.20575 0.21563 0.25381 0.34730 0.35903 0.39273 0.40477 0.41276 0.42312 0.44973 0.48317 0.49895 0.53532 0.54192 0.54398 0.54410 0.54473 0.54526 0.54563 0.57194 0.81882 -4.48496429e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.71783 2.69725 2.64461 2.74067 3.23107 2.68107 1.82520 2.00622 1.86406 1.82737 1.82762 1.82792 1.94211 1.95537 2.88286 1.94603 1.83439 2.86390 2.84970 1.82775 1.84223 1.82773 1.87146 1.90383 1.92635 1.90928 1.95022 1.90208 2.03240 2.03547 1.96910 1.94531 1.89291 1.83469 1.91181 1.91123 1.88457 1.89295 1.93472 1.83736 1.94153 1.95040 1.84114 1.76268 1.93859 1.83911 1.94395 3.12975 2.87989 3.13230 3.15704 2.99430 3.16110 3.13377 3.16838 3.13032 3.13743 -1.12049 0.94541 3.03472 -2.89892 1.09943 1.30347 -0.98137 -0.80855 -3.09339 -1.36760 0.61951 1.93284 -0.11794 -2.05021 2.18220 -1.77464 2.46681 2.51485 0.47312 1.87929 -0.05073 -2.40828 1.94489 0.04490 2.08529 2.10391 -2.13888 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00009 0.00007 0.00006 0.00000 -0.00004 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00007 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00000 -0.00000 -0.00006 -0.00002 0.00004 -0.00004 0.00005 0.00002 -0.00007 -0.00009 0.00002 0.00002 -0.00005 -0.00007 0.00001 0.00008 0.00008 0.00005 -0.00000 0.00002 0.00002 0.00005 0.00000 -0.00000 0.00003 -0.00004 0.00005 0.00002 -0.00004 0.00013 0.00024 0.00003 -0.00010 0.00013 0.00018 -0.00008 0.00006 -0.00017 -0.00025 -0.00022 -0.00019 -0.00015 -0.00018 -0.00013 -0.00017 -0.00013 0.00027 0.00019 0.00020 0.00002 0.00015 -0.00002 0.00011 0.00010 0.00016 0.00015 -0.00057 -0.00059 -0.00066 -0.00068 0.00007 0.00003 0.00033 0.00029 -0.00001 0.00002 -0.00001 -0.00002 0.00005 0.00012 -0.00001 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00005 -0.00001 -0.00025 -0.00009 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00028 0.00005 0.00007 0.00004 -0.00010 -0.00004 -0.00004 0.00003 0.00001 0.00004 0.00004 -0.00001 -0.00011 0.00002 -0.00002 -0.00002 -0.00012 0.00003 0.00020 -0.00007 -0.00005 -0.00020 -0.00015 -0.00001 -0.00004 0.00014 -0.00013 -0.00002 0.00002 0.00031 0.00033 0.00034 0.00006 -0.00012 0.00006 -0.00013 0.00008 -0.00010 0.00039 0.00026 -0.00030 -0.00037 -0.00008 -0.00015 -0.00023 -0.00022 -0.00002 -0.00001 0.00009 0.00011 -0.00007 -0.00005 -0.00017 -0.00007 -0.00015 -0.00006 0.00001 0.00005 0.00002 -0.00011 0.00012 0.00018 -0.00001 -0.00011 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00005 0.00004 -0.00001 -0.00029 -0.00011 -0.00000 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00002 0.00001 0.00021 -0.00004 0.00009 0.00006 -0.00015 -0.00012 -0.00003 0.00012 0.00009 0.00009 0.00004 0.00001 -0.00009 0.00007 -0.00002 -0.00002 -0.00009 -0.00001 0.00025 -0.00005 -0.00009 -0.00008 0.00010 0.00002 -0.00014 0.00028 0.00005 -0.00010 0.00009 0.00014 0.00008 0.00012 -0.00012 -0.00027 -0.00012 -0.00026 -0.00009 -0.00023 0.00066 0.00045 -0.00010 -0.00035 0.00008 -0.00018 -0.00012 -0.00011 0.00013 0.00014 -0.00048 -0.00048 -0.00073 -0.00073 -0.00010 -0.00004 0.00017 0.00023 2.71785 2.69731 2.64463 2.74056 3.23119 2.68126 1.82519 2.00611 1.86405 1.82737 1.82762 1.82793 1.94211 1.95538 2.88291 1.94608 1.83438 2.86361 2.84959 1.82775 1.84224 1.82774 1.87143 1.90383 1.92640 1.90924 1.95024 1.90209 2.03261 2.03543 1.96919 1.94537 1.89276 1.83458 1.91178 1.91135 1.88466 1.89304 1.93476 1.83737 1.94144 1.95047 1.84112 1.76266 1.93850 1.83911 1.94420 3.12970 2.87980 3.13222 3.15713 2.99432 3.16096 3.13405 3.16843 3.13022 3.13752 -1.12034 0.94550 3.03484 -2.89904 1.09916 1.30335 -0.98163 -0.80864 -3.09363 -1.36694 0.61996 1.93274 -0.11830 -2.05013 2.18202 -1.77476 2.46670 2.51499 0.47325 1.87881 -0.05121 -2.40901 1.94416 0.04480 2.08526 2.10409 -2.13864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001750 0.000510 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.168936e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4382 1.4273 1.3995 1.4503 1.7098 1.4188 0.9659 1.0616 0.9864 0.967 0.9671 0.9673 1.0277 1.0347 1.5255 1.0298 0.9707 1.5155 1.508 0.9672 0.9749 0.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.227 109.0815 110.372 109.3937 111.7394 108.9811 116.4478 116.6238 112.8208 111.458 108.4558 105.1201 109.5384 109.5056 107.9778 108.4578 110.8512 105.2731 111.2416 111.7496 105.4894 100.994 111.0729 105.3734 111.3803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 2 11 13 11 5 2 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 10 20 1 9 1 10 20 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.3217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.0055 179.4673 180.8849 171.5607 181.1179 179.5519 181.535 179.354 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -64.1993 54.1683 173.8766 -166.0956 62.9927 74.6835 -56.2282 -46.3267 -177.2384 -78.3577 35.4953 110.7435 -6.7576 -117.4681 125.0309 -101.6794 141.3378 144.0904 27.1077 107.6754 -2.9065 -137.984 111.4341 2.5725 119.4785 120.5454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188762160 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0796,-.3301,-.4134;.5847,.3554,-1.4771;.8491,-1.196,.1725;-.5364,.6007,.5105;-1.238,-1.0494,-.9383;-2.2374,-1.4677,-.0689;2.0267,1.1346,-1.028;4.5035,-.6225,.44;2.1051,4.3046,.3025;-5.0817,-.2709,-.9043;2.8128,1.5799,-.6352;2.4523,2.3715,-.0608;-3.0261,-1.794,.573;-3.907,-1.2934,.3346;3.2622,.8896,-.0019;-2.7895,-1.5561,1.4822;1.897,3.4656,.7317;2.3555,3.5014,1.5798;3.8445,-.1048,.9185;3.1313,-.7286,1.1033;-5.1515,-.5969,.0015;-5.8692,-1.2416,-.0253;-.9986,-1.7838,-1.5171; 0.000000 1.429217 0.000000 1.398380 2.279831 0.000000 1.388710 2.295107 2.293874 0.000000 1.461141 2.363488 2.368852 2.305228 0.000000 2.463548 3.642943 3.107893 2.739949 1.389115 0.000000 2.638070 1.699458 2.873866 3.036677 3.928890 5.086684 0.000000 4.671079 4.470901 3.708800 5.186737 5.920100 6.812797 3.373009 0.000000 5.173547 4.590714 5.643609 4.554108 6.432844 7.232902 3.438776 5.481549 0.000000 5.026517 5.729638 6.098388 4.839535 3.921926 3.196918 7.247080 9.685473 8.604754 0.000000 3.473193 2.678150 3.494799 3.672678 4.838811 5.925633 0.985144 2.977480 2.967142 8.113010 0.000000 3.719291 3.091627 3.918043 3.520586 5.107913 6.060757 1.626756 3.663640 1.997373 8.028377 1.042301 0.000000 3.434795 4.675531 3.941495 3.454988 2.456759 1.067945 6.055602 7.621380 7.974673 2.954337 6.850940 6.911274 0.000000 4.017031 5.116262 4.759915 3.870301 2.967058 1.726488 6.554413 8.437940 8.214839 1.990038 7.372363 7.350383 1.040954 0.000000 3.581190 3.103365 3.194239 3.843933 4.988900 5.983973 1.624647 2.005642 3.618496 8.472486 1.039043 1.689775 6.861161 7.501799 0.000000 3.527002 4.878139 3.883888 3.266806 2.919372 1.648824 6.061026 7.426021 7.726308 3.549884 6.760394 6.729239 0.969192 1.623270 6.693819 0.000000 4.430011 4.034079 4.810468 3.765371 5.744751 6.486253 2.923458 4.857114 0.965090 8.083293 2.502545 1.460657 7.205913 7.516076 3.006255 6.909634 0.000000 4.958117 4.730516 5.129816 4.233327 6.321749 6.964596 3.537010 4.787421 1.529483 8.701362 2.967736 1.994458 7.616896 7.984972 3.185151 7.215160 0.964858 0.000000 4.150051 4.071456 3.274020 4.456038 5.492873 6.310465 2.937558 0.965047 4.779912 9.111925 2.513306 3.004870 7.083589 7.863786 1.474793 6.814175 4.071285 3.957137 0.000000 3.573348 3.783970 2.508606 3.945924 4.833408 5.544684 3.038716 1.527826 5.198747 8.467203 2.907388 3.380312 6.271328 7.102651 1.963959 5.990298 4.387782 4.326838 0.965323 0.000000 5.095800 5.999708 6.032863 4.794995 4.050078 3.042194 7.455435 9.665009 8.762007 0.965130 8.280869 8.162848 2.505436 1.464495 8.544020 2.948200 8.168060 8.697251 9.055939 8.356765 0.000000 5.873760 6.805212 6.721412 5.667420 4.724249 3.639076 8.306418 10.401631 9.718899 1.528059 9.149289 9.072083 2.957469 1.995599 9.376888 3.443318 9.112837 9.629050 9.825404 9.085477 0.965145 0.000000 2.043551 2.661680 2.571863 3.163932 0.965200 1.931812 4.231851 5.954239 7.071936 4.397301 5.159345 5.594244 2.911929 3.482566 5.253383 3.500744 6.402904 6.983871 5.675103 5.003620 4.578320 5.122715 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2458,-.4172,.3565;-.5819,-.0756,1.4704;-.3344,-1.5223,-.2742;.3106,.6664,-.5096;1.6013,-.7051,.8198;2.6539,-.6891,-.0866;-2.221,.1626,1.0899;-3.9611,-2.275,-.4616;-3.4651,3.1669,-.029;4.9146,1.3932,.7927;-3.1269,.3201,.7362;-3.0907,1.2196,.2109;3.4847,-.6756,-.7575;4.138,.0917,-.497;-3.3233,-.4476,.0642;3.1481,-.4861,-1.6464;-2.9874,2.4832,-.5145;-3.4575,2.4016,-1.3532;-3.5455,-1.53,-.9126;-2.6641,-1.8468,-1.1461;5.0647,1.1658,-.1332;5.965,.819,-.157;1.6581,-1.5083,1.352; 1.3793152 0.3528458 0.3182401 -24.65336 -24.64401 -24.64277 -19.18661 -19.18452 -19.16029 -19.16013 -19.15903 -19.13494 -6.85688 -1.20652 -1.16268 -1.15832 -1.09061 -1.08991 -1.05068 -1.04781 -1.04314 -1.02006 -0.59515 -0.58518 -0.58371 -0.58253 -0.57527 -0.55916 -0.55881 -0.55868 -0.53588 -0.50874 -0.50246 -0.45976 -0.45128 -0.43244 -0.42671 -0.42125 -0.41920 -0.40605 -0.40155 -0.39574 -0.38917 -0.37366 -0.36837 -0.36014 -0.35793 -0.35234 -0.33555 -0.00866 0.00624 0.02267 0.02831 0.04617 0.05843 0.08240 0.08533 0.10819 0.11168 0.11815 0.12103 0.12598 0.13633 0.14200 0.15128 0.15203 0.15731 0.15946 0.16612 0.17384 0.18000 0.18453 0.19245 0.19329 0.20273 0.20550 0.20928 0.22064 0.23136 0.24159 0.24547 0.25066 0.26409 0.26771 0.27370 0.27544 0.28375 0.28769 0.29043 0.30784 0.31348 0.31642 0.32546 0.33601 0.34250 0.34298 0.35115 0.36054 0.38547 0.39164 0.41532 0.43111 0.44332 0.47547 0.47787 0.48161 0.48658 0.49831 0.50552 0.50702 0.51227 0.53153 0.53504 0.54101 0.55507 0.57922 0.60083 0.60674 0.61936 0.62132 0.63951 0.66427 0.74528 0.88920 0.90932 0.92079 0.92342 0.93601 0.94003 0.94662 0.96038 0.98183 0.99303 1.00060 1.00522 1.02366 1.02503 1.04317 1.05317 1.06399 1.06743 1.10464 1.15287 1.17199 1.18020 1.19936 1.22345 1.25338 1.26316 1.26585 1.29172 1.29797 1.31319 1.31938 1.33952 1.36260 1.37290 1.38820 1.40610 1.41422 1.41739 1.42330 1.42620 1.43666 1.45994 1.47369 1.47553 1.49798 1.50871 1.52055 1.55463 1.59423 1.60543 1.61753 1.62933 1.64599 1.65148 1.66050 1.68576 1.70892 1.74316 1.83234 1.83504 1.86032 1.87454 1.89295 1.93976 1.96189 1.96398 1.97315 1.99673 2.01605 2.02313 2.02618 2.04120 2.05400 2.11822 2.17493 2.21774 2.24660 2.28820 2.29183 2.33387 2.34174 2.40042 2.44716 2.53115 2.55843 2.56151 2.58604 2.59565 2.61567 2.63526 2.66792 2.75505 2.76555 2.76844 2.80493 2.81997 3.09717 3.10187 3.12310 3.12465 3.16151 3.17742 3.17977 3.19969 3.24828 3.26807 3.27518 3.27755 3.28417 3.28680 3.28944 3.29753 3.46399 3.49460 3.50137 3.63427 3.68462 3.70170 3.77116 3.78849 3.79983 3.81746 3.82603 3.82937 3.83977 3.84445 3.84946 3.86535 3.87356 3.87638 3.89086 3.90368 3.91731 3.97078 3.97349 4.09753 4.23661 4.25923 4.38378 4.64466 4.65538 4.93994 4.94623 4.96265 5.00574 5.08057 5.12826 5.26782 5.33523 5.35633 5.38147 5.52100 5.57658 5.58103 5.58407 5.68049 5.71622 5.80290 5.86418 6.28261 6.29074 6.37821 6.39386 6.43890 6.45872 6.53078 6.56888 6.62268 14.55624 49.83282 49.83913 49.86615 49.88081 49.89454 49.92921 66.82756 66.83206 66.84183 1-A. 1.8208 0.4232 -1.1963 2.2194 50.0522 -38.7486 -54.2126 -6.4416 6.7000 -0.7403 64.3552 -24.4456 -39.9096 -6.4416 6.7000 -0.7403 199.8077 17.8704 -15.5342 -90.9294 64.3361 0.6661 20.3266 1.6216 4.7950 18.6384 -354.5239 -401.6364 -238.6242 55.3866 152.2268 -111.2621 2.8477 -5.9850 -12.8719 -235.4916 -446.0205 -113.3002 7.1390 64.9351 -34.3019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0187,-.4467,-.5472;.6943,.2896,-1.5562;.8963,-1.3858,.0167;-.448,.4389,.4478;-1.1754,-1.104,-1.1246;-2.1386,-1.6112,-.2147;1.9956,1.2579,-1.0155;3.9709,-.7685,.9413;2.3596,4.5511,.1133;-4.9179,.0646,-.4305;2.7802,1.6204,-.54;2.4999,2.4866,-.0631;-2.8611,-1.9697,.4756;-3.7189,-1.405,.3999;3.0254,.902,.1632;-2.5002,-1.8619,1.3702;2.0611,3.7804,.6157;2.4665,3.8729,1.489;3.1871,-.2373,1.1379;2.4261,-.7971,.8974;-4.9935,-.595,.273;-5.7424,-1.1531,.0218;-.9387,-1.7614,-1.7914; 0.000000 1.438216 0.000000 1.427325 2.306866 0.000000 1.399465 2.311481 2.307017 0.000000 1.450301 2.371510 2.382030 2.319954 0.000000 2.441401 3.665735 3.052048 2.738602 1.418763 0.000000 2.679993 1.709807 3.043456 2.963634 3.955479 5.095535 0.000000 4.270359 4.253565 3.269341 4.607289 5.555578 6.274674 3.440403 0.000000 5.574020 4.870357 6.115247 4.990379 6.782919 7.636361 3.500262 5.619549 0.000000 4.927099 5.728316 6.009004 4.570742 3.981590 3.252545 7.040073 9.032439 8.566518 0.000000 3.479468 2.674825 3.591086 3.576663 4.838469 5.894331 0.986421 3.052656 3.031893 7.854441 0.000000 3.896363 3.211898 4.191980 3.625431 5.246598 6.191118 1.634347 3.710488 2.076767 7.811799 1.027719 0.000000 3.383048 4.676904 3.830138 3.409634 2.480268 1.061648 6.019032 6.952385 8.361060 3.031429 6.763479 6.992076 0.000000 3.937876 5.116068 4.631176 3.755219 2.980616 1.708119 6.461465 7.735061 8.514991 2.070415 7.230141 7.350686 1.029797 0.000000 3.404424 2.960610 3.128600 3.515614 4.830003 5.755457 1.605050 2.071196 3.709655 8.009294 1.034737 1.684691 6.557075 7.131911 0.000000 3.440489 4.837064 3.687127 3.218076 2.924651 1.644858 5.969652 6.576750 8.143866 3.577592 6.607367 6.779671 0.970719 1.623503 6.295055 0.000000 4.852449 4.332561 5.329626 4.182032 6.112380 6.884500 3.004722 4.944234 0.967137 7.975491 2.553075 1.525545 7.570483 7.768170 3.069184 7.294531 0.000000 5.383448 5.025346 5.682177 4.622874 6.698088 7.361060 3.651391 4.909762 1.537419 8.527468 3.047757 2.081330 7.971683 8.203859 3.301004 7.587528 0.967206 0.000000 3.627766 3.708044 2.797091 3.761250 4.990137 5.663916 2.879543 0.967002 4.966136 8.260834 2.536076 3.055102 6.326219 7.042852 1.507998 5.919334 4.205011 4.187634 0.000000 2.861285 3.193774 1.860746 3.160706 4.141690 4.768210 2.840286 1.545629 5.405743 7.512637 2.834751 3.422042 5.432103 6.195056 1.945542 5.062171 4.600672 4.707543 0.974865 0.000000 5.044106 6.039786 5.948198 4.664922 4.097573 3.069372 7.344477 8.990905 8.976342 0.967295 8.123968 8.109246 2.545199 1.515512 8.158155 3.004281 8.308392 8.780280 8.233975 7.448584 0.000000 5.795136 6.782517 6.642844 5.545041 4.708968 3.640550 8.171080 9.764294 9.908980 1.538564 8.980130 9.010566 3.029007 2.073879 9.006553 3.582320 9.251364 9.736576 9.045504 8.223056 0.967196 0.000000 2.030474 2.632206 2.603339 3.177450 0.965852 1.987041 4.281145 5.705831 7.372488 4.584769 5.180011 5.732025 2.979658 3.557867 5.160188 3.527625 6.745718 7.355413 5.284438 4.413724 4.697224 5.170498 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2647,-.5007,.4621;-.6675,-.2158,1.5196;-.1771,-1.6964,-.1801;.2493,.5538,-.4578;1.6059,-.6416,.9957;2.6692,-.6206,.0567;-2.2711,.1409,1.0456;-3.2444,-2.3851,-1.0778;-4.0336,3.0364,.1729;4.4735,2.0607,.4235;-3.1475,.1676,.5936;-3.2758,1.1029,.1875;3.4573,-.5844,-.6537;3.9942,.2852,-.5277;-3.0813,-.533,-.1651;3.0616,-.5756,-1.54;-3.4483,2.5062,-.3854;-3.8772,2.4806,-1.252;-2.7674,-1.5572,-1.2265;-1.8343,-1.7544,-1.0243;4.8047,1.5502,-.3284;5.7264,1.3486,-.1155;1.6895,-1.3842,1.6076; 1.2429909 0.3712034 0.3297305 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.07D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 7.16361482e-01 1.66513562e-01 -4.70668581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.005945312 -0.004501136 -0.004248443 0.003286501 0.003605042 -0.005836791 0.007036359 -0.005116254 0.005041890 -0.002239747 0.006215589 0.006426974 -0.000915216 -0.000755686 -0.001962511 0.000488557 0.000435301 -0.000960312 -0.000764815 -0.000184941 -0.000724822 0.002784660 -0.001107480 -0.000904613 -0.000180903 0.002484450 -0.001387453 0.000310774 0.002072046 -0.002504979 -0.000114448 -0.000150049 0.000310440 0.001279967 -0.001970986 -0.002019578 -0.001285558 0.000014226 0.002068374 0.002365690 -0.001246367 0.000599313 -0.001202617 0.002065891 -0.001176902 0.000460197 -0.000468302 0.001048719 -0.001227742 0.000756906 0.000311464 0.000623124 -0.000077276 0.003165511 0.000920332 0.000340063 0.000967087 -0.003488305 -0.002066184 0.001112715 -0.000908433 0.000969253 0.000420564 -0.002440452 -0.001646024 0.000713499 0.001157384 0.000331914 -0.000460145 0.007036359 0.002498350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.014740211973 -784.014742877666 -0.000002665693 -784.014742890350 -0.000000012684 -784.014742902362 -0.000000012013 -784.014742903019 -0.000000000656 -784.014742903038 -0.000000000019 -784.014742903 6 7.814025578914e+02 -3.142450967111e+03 9.294456811787e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10405.600S Wed Jun 28 13:19:21 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.026061 -0.484990 -0.456259 -0.448587 -0.825143 0.594781 0.396384 0.338279 0.348874 0.343679 -0.672030 0.549487 -0.641081 0.558066 0.535925 0.361502 -0.629952 0.340440 -0.623125 0.347985 -0.634109 0.346943 0.326868 1.00000 -24.65617 -24.65089 -24.64667 -19.19446 -19.19265 -19.15721 -19.15635 -19.15119 -19.13874 -6.86472 -1.20649 -1.16401 -1.16080 -1.09583 -1.09538 -1.04325 -1.04312 -1.03659 -1.02428 -0.59839 -0.59081 -0.58945 -0.58582 -0.57888 -0.55639 -0.55576 -0.55501 -0.53772 -0.51058 -0.50248 -0.45656 -0.45128 -0.43520 -0.42600 -0.42165 -0.41689 -0.40895 -0.40281 -0.39914 -0.39161 -0.37799 -0.37429 -0.35667 -0.35531 -0.34817 -0.33947 -0.00877 0.00782 0.02299 0.02727 0.05053 0.05586 0.08049 0.08971 0.10627 0.11287 0.11511 0.12428 0.13137 0.14089 0.14104 0.14832 0.14964 0.16256 0.16302 0.16553 0.16856 0.17479 0.18447 0.19255 0.20000 0.20219 0.20934 0.21450 0.22138 0.22652 0.24109 0.24651 0.25463 0.26074 0.26528 0.26738 0.27344 0.27725 0.28330 0.29675 0.30025 0.30374 0.31381 0.32407 0.32753 0.33976 0.34324 0.34722 0.35180 0.36276 0.39194 0.41923 0.43741 0.46321 0.47351 0.48438 0.48965 0.49293 0.49844 0.50167 0.50992 0.51214 0.52652 0.52841 0.53931 0.55286 0.56684 0.58920 0.60444 0.61565 0.63325 0.63612 0.66031 0.74656 0.90168 0.90904 0.91794 0.93071 0.94206 0.94913 0.95402 0.96328 0.97150 0.99643 1.00055 1.01376 1.02261 1.03069 1.03764 1.04735 1.06278 1.08422 1.09319 1.16364 1.16995 1.19072 1.20057 1.22037 1.25330 1.25901 1.26964 1.28785 1.29604 1.30251 1.31686 1.34038 1.35761 1.36520 1.37500 1.38711 1.39508 1.40314 1.41808 1.42156 1.43313 1.43649 1.46035 1.47193 1.47723 1.49177 1.52111 1.54204 1.58557 1.59115 1.59402 1.60375 1.63903 1.64926 1.66847 1.69377 1.71483 1.74462 1.82847 1.83954 1.85760 1.86546 1.90385 1.92083 1.96273 1.96585 1.98144 2.00449 2.01219 2.03491 2.04994 2.05237 2.10930 2.14238 2.18432 2.20345 2.24644 2.25766 2.27493 2.32415 2.36267 2.39821 2.43997 2.51696 2.55482 2.55765 2.56128 2.58727 2.61939 2.66106 2.68546 2.72493 2.75732 2.76608 2.79447 2.81044 3.09895 3.10315 3.11210 3.12846 3.13689 3.17101 3.18046 3.19062 3.23690 3.25230 3.25579 3.27609 3.28001 3.28206 3.28728 3.32170 3.47944 3.50084 3.51743 3.65531 3.67613 3.70491 3.76875 3.78893 3.79699 3.81707 3.82246 3.82381 3.82563 3.83562 3.84626 3.85474 3.85867 3.87291 3.88723 3.89597 3.90931 3.94861 3.96319 4.08411 4.21362 4.22890 4.36151 4.63531 4.64864 4.93707 4.95251 4.95607 5.00404 5.07339 5.10507 5.25883 5.34085 5.34779 5.36563 5.51378 5.57855 5.58031 5.60292 5.65580 5.67542 5.74811 5.81640 6.27906 6.28385 6.36796 6.39212 6.42968 6.48793 6.54626 6.59123 6.61684 14.53044 49.82651 49.83133 49.86550 49.87431 49.89061 49.92802 66.82246 66.82652 66.83899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.984394 -0.471408 -0.467557 -0.426321 -0.788900 0.584072 0.395217 0.339620 0.346633 0.342741 -0.630327 0.561261 -0.621847 0.558311 0.513717 0.366767 -0.649264 0.341940 -0.659629 0.353703 -0.645550 0.345863 0.326565 1.00000 6.01411198e-01 7.91027371e-01 -2.76922834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5286 2.0106 -0.7039 2.6220 44.4815 -38.2354 -56.0062 -4.8697 7.2723 2.0626 61.0682 -21.6487 -39.4195 -4.8697 7.2723 2.0626 106.3920 18.7984 -6.8169 -65.0728 121.4727 -6.9041 11.9773 -0.6984 5.0500 13.7416 -440.5876 -487.1192 -277.5276 14.7755 195.9419 -66.5135 30.2552 -11.4446 -18.2667 -123.2689 -438.8827 -123.7823 55.6654 81.2899 -54.6136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0147429 6.392E-9 1.293E-5 31.474143,-2.3599986,-29.1141444,25.58138,7.0778987,2.823707 C01 [X(B1F3H13O6)] -0.8794372 0.435042 0.3184881 -0.000036857 -0.000015154 -0.000013881 -0.000003514 0.000002705 -0.000006480 -0.000000755 -0.000002952 -0.000002740 -0.000001735 0.000005120 0.000007908 0.000033493 0.000007444 -0.000002222 -0.000020690 -0.000007668 0.000027614 0.000005310 0.000003107 0.000001281 -0.000000723 -0.000017496 -0.000012598 0.000012213 -0.000003838 0.000003969 0.000000464 0.000017109 0.000012014 0.000016321 -0.000008864 -0.000002915 -0.000005819 -0.000007400 -0.000004323 0.000014657 0.000036013 -0.000006017 -0.000020422 0.000017342 0.000010118 0.000002440 -0.000015440 -0.000007897 -0.000003987 -0.000006332 -0.000002486 0.000010773 -0.000002894 -0.000006340 0.000014698 -0.000012054 0.000002130 -0.000000224 0.000004900 -0.000015816 0.000002148 -0.000016108 -0.000011312 0.000014058 -0.000005815 0.000016739 -0.000011754 0.000019027 0.000011796 -0.000020094 0.000009250 0.000001458 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0187,-.4467,-.5472;.6943,.2896,-1.5562;.8963,-1.3858,.0167;-.448,.4389,.4478;-1.1754,-1.104,-1.1246;-2.1386,-1.6112,-.2147;1.9956,1.2579,-1.0155;3.9709,-.7685,.9413;2.3596,4.5511,.1133;-4.9179,.0646,-.4305;2.7802,1.6204,-.54;2.4999,2.4866,-.0631;-2.8611,-1.9697,.4756;-3.7189,-1.405,.3999;3.0254,.902,.1632;-2.5002,-1.8619,1.3703;2.0611,3.7804,.6157;2.4665,3.8729,1.489;3.1871,-.2373,1.1378;2.4261,-.7971,.8974;-4.9935,-.595,.273;-5.7424,-1.1531,.0218;-.9387,-1.7614,-1.7914; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF100 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0187,-.4467,-.5472;.6943,.2896,-1.5562;.8963,-1.3858,.0167;-.448,.4389,.4478;-1.1754,-1.104,-1.1246;-2.1386,-1.6112,-.2147;1.9956,1.2579,-1.0155;3.9709,-.7685,.9413;2.3596,4.5511,.1133;-4.9179,.0646,-.4305;2.7802,1.6204,-.54;2.4999,2.4866,-.0631;-2.8611,-1.9697,.4756;-3.7189,-1.405,.3999;3.0254,.902,.1632;-2.5002,-1.8619,1.3702;2.0611,3.7804,.6157;2.4665,3.8729,1.489;3.1871,-.2373,1.1379;2.4261,-.7971,.8974;-4.9935,-.595,.273;-5.7424,-1.1531,.0218;-.9387,-1.7614,-1.7914; Optimization basicity/ CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF100/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4382 1.4273 1.3995 1.4503 1.7098 1.4188 0.9659 1.0616 0.9864 0.967 0.9671 0.9673 1.0277 1.0347 1.5255 1.0298 0.9707 1.5155 1.508 0.9672 0.9749 0.9672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.227 109.0815 110.372 109.3937 111.7394 108.9811 116.4478 116.6238 112.8208 111.458 108.4558 105.1201 109.5384 109.5056 107.9778 108.4578 110.8512 105.2731 111.2416 111.7496 105.4894 100.994 111.0729 105.3734 111.3803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 2 11 13 11 5 2 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 20 1 9 1 10 20 1 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.0055 179.4673 180.8849 171.5607 181.1179 179.5519 181.535 179.354 179.7616 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -64.1993 54.1683 173.8766 -166.0956 62.9927 74.6835 -56.2282 -46.3267 -177.2384 -78.3577 35.4953 110.7435 -6.7576 -117.4681 125.0309 -101.6794 141.3378 144.0904 27.1077 107.6754 -2.9065 -137.984 111.4341 2.5725 119.4785 120.5454 -122.5485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00107 0.00143 0.00156 0.00237 0.00278 0.00545 0.00905 0.01048 0.01161 0.01261 0.01336 0.01527 0.01690 0.01809 0.02069 0.02266 0.02319 0.02733 0.02831 0.02919 0.02963 0.03227 0.03400 0.03595 0.03754 0.03860 0.04048 0.04113 0.04527 0.05238 0.05297 0.07374 0.07685 0.08136 0.08386 0.08600 0.08686 0.08748 0.08982 0.09293 0.10292 0.13643 0.16705 0.18145 0.24589 0.26158 0.29489 0.31049 0.34414 0.35435 0.35897 0.38727 0.43863 0.47815 0.50881 0.52014 0.52066 0.52155 0.52172 0.52242 0.52380 0.75359 Angle between quadratic step and forces= 61.69 degrees. 1 2 0.00142825 0.00000083 0.00000040 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.71783 2.69725 2.64461 2.74067 3.23107 2.68107 1.82520 2.00622 1.86406 1.82737 1.82762 1.82792 1.94211 1.95537 2.88286 1.94603 1.83439 2.86390 2.84970 1.82775 1.84223 1.82773 1.87146 1.90383 1.92635 1.90928 1.95022 1.90208 2.03240 2.03547 1.96910 1.94531 1.89291 1.83469 1.91181 1.91123 1.88457 1.89295 1.93472 1.83736 1.94153 1.95040 1.84114 1.76268 1.93859 1.83911 1.94395 3.12975 2.87989 3.13230 3.15704 2.99430 3.16110 3.13377 3.16838 3.13032 3.13743 -1.12049 0.94541 3.03472 -2.89892 1.09943 1.30347 -0.98137 -0.80855 -3.09339 -1.36760 0.61951 1.93284 -0.11794 -2.05021 2.18220 -1.77464 2.46681 2.51485 0.47312 1.87929 -0.05073 -2.40828 1.94489 0.04490 2.08529 2.10391 -2.13888 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00011 0.00008 -0.00025 0.00031 0.00139 -0.00003 -0.00062 -0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00011 0.00017 0.00029 -0.00002 -0.00127 -0.00051 0.00001 0.00002 0.00001 -0.00006 -0.00006 0.00015 -0.00005 0.00003 -0.00001 0.00026 -0.00015 0.00018 0.00023 -0.00023 -0.00011 0.00002 0.00018 0.00014 0.00025 0.00039 -0.00000 -0.00011 0.00029 0.00001 0.00005 -0.00000 0.00004 0.00044 -0.00012 0.00003 -0.00002 0.00001 -0.00011 -0.00014 0.00043 -0.00008 -0.00006 -0.00005 0.00061 0.00048 0.00052 0.00058 0.00021 0.00054 0.00017 0.00059 0.00022 0.00107 0.00090 -0.00094 -0.00143 -0.00055 -0.00104 -0.00077 -0.00096 -0.00051 -0.00070 -0.00051 -0.00062 -0.00085 -0.00096 -0.00115 -0.00084 -0.00072 -0.00041 0.00008 0.00011 0.00008 -0.00025 0.00031 0.00139 -0.00003 -0.00062 -0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00011 0.00017 0.00029 -0.00002 -0.00127 -0.00051 0.00001 0.00002 0.00001 -0.00006 -0.00006 0.00015 -0.00005 0.00003 -0.00001 0.00026 -0.00015 0.00018 0.00023 -0.00023 -0.00011 0.00002 0.00018 0.00014 0.00025 0.00039 -0.00000 -0.00011 0.00029 0.00001 0.00005 -0.00000 0.00004 0.00044 -0.00012 0.00003 -0.00002 0.00001 -0.00011 -0.00014 0.00043 -0.00008 -0.00006 -0.00005 0.00061 0.00048 0.00052 0.00058 0.00021 0.00054 0.00017 0.00059 0.00022 0.00107 0.00090 -0.00094 -0.00143 -0.00055 -0.00104 -0.00077 -0.00096 -0.00051 -0.00070 -0.00051 -0.00062 -0.00085 -0.00096 -0.00115 -0.00084 -0.00072 -0.00041 2.71792 2.69736 2.64469 2.74042 3.23137 2.68246 1.82516 2.00561 1.86405 1.82737 1.82762 1.82793 1.94208 1.95548 2.88303 1.94633 1.83437 2.86263 2.84919 1.82776 1.84225 1.82774 1.87140 1.90377 1.92650 1.90923 1.95025 1.90207 2.03266 2.03532 1.96928 1.94554 1.89269 1.83458 1.91183 1.91142 1.88471 1.89319 1.93511 1.83736 1.94142 1.95069 1.84115 1.76273 1.93859 1.83915 1.94439 3.12963 2.87992 3.13228 3.15705 2.99419 3.16096 3.13420 3.16830 3.13025 3.13738 -1.11988 0.94590 3.03524 -2.89833 1.09964 1.30402 -0.98120 -0.80796 -3.09318 -1.36653 0.62041 1.93190 -0.11937 -2.05076 2.18116 -1.77541 2.46585 2.51434 0.47242 1.87878 -0.05134 -2.40913 1.94393 0.04375 2.08446 2.10319 -2.13929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.004297 0.001428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.464541e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 647.5945506706 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0192829954 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.438216 0.000000 1.427325 2.306866 0.000000 1.399465 2.311481 2.307017 0.000000 1.450301 2.371510 2.382030 2.319954 0.000000 2.441401 3.665735 3.052048 2.738602 1.418763 0.000000 2.679993 1.709807 3.043456 2.963634 3.955479 5.095535 0.000000 4.270359 4.253565 3.269341 4.607289 5.555578 6.274674 3.440403 0.000000 5.574020 4.870357 6.115247 4.990379 6.782919 7.636361 3.500262 5.619549 0.000000 4.927099 5.728316 6.009004 4.570742 3.981590 3.252545 7.040073 9.032439 8.566518 0.000000 3.479468 2.674825 3.591086 3.576663 4.838469 5.894331 0.986421 3.052656 3.031893 7.854441 0.000000 3.896363 3.211898 4.191980 3.625431 5.246598 6.191118 1.634347 3.710488 2.076767 7.811799 1.027719 0.000000 3.383048 4.676904 3.830138 3.409634 2.480268 1.061648 6.019032 6.952385 8.361060 3.031429 6.763479 6.992076 0.000000 3.937876 5.116068 4.631176 3.755219 2.980616 1.708119 6.461465 7.735061 8.514991 2.070415 7.230141 7.350686 1.029797 0.000000 3.404424 2.960610 3.128600 3.515614 4.830003 5.755457 1.605050 2.071196 3.709655 8.009294 1.034737 1.684691 6.557075 7.131911 0.000000 3.440489 4.837064 3.687127 3.218076 2.924651 1.644858 5.969652 6.576750 8.143866 3.577592 6.607367 6.779671 0.970719 1.623503 6.295055 0.000000 4.852449 4.332561 5.329626 4.182032 6.112380 6.884500 3.004722 4.944234 0.967137 7.975491 2.553075 1.525545 7.570483 7.768170 3.069184 7.294531 0.000000 5.383448 5.025346 5.682177 4.622874 6.698088 7.361060 3.651391 4.909762 1.537419 8.527468 3.047757 2.081330 7.971683 8.203859 3.301004 7.587528 0.967206 0.000000 3.627766 3.708044 2.797091 3.761250 4.990137 5.663916 2.879543 0.967002 4.966136 8.260834 2.536076 3.055102 6.326219 7.042852 1.507998 5.919334 4.205011 4.187634 0.000000 2.861285 3.193774 1.860746 3.160706 4.141690 4.768210 2.840286 1.545629 5.405743 7.512637 2.834751 3.422042 5.432103 6.195056 1.945542 5.062171 4.600672 4.707543 0.974865 0.000000 5.044106 6.039786 5.948198 4.664922 4.097573 3.069372 7.344477 8.990905 8.976342 0.967295 8.123968 8.109246 2.545199 1.515512 8.158155 3.004281 8.308392 8.780280 8.233975 7.448584 0.000000 5.795136 6.782517 6.642844 5.545041 4.708968 3.640550 8.171080 9.764294 9.908980 1.538564 8.980130 9.010566 3.029007 2.073879 9.006553 3.582320 9.251364 9.736576 9.045504 8.223056 0.967196 0.000000 2.030474 2.632206 2.603339 3.177450 0.965852 1.987041 4.281145 5.705831 7.372488 4.584769 5.180011 5.732025 2.979658 3.557867 5.160188 3.527625 6.745718 7.355413 5.284438 4.413724 4.697224 5.170498 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2647,-.5007,.4621;-.6675,-.2158,1.5196;-.1771,-1.6964,-.1801;.2493,.5538,-.4578;1.6059,-.6416,.9957;2.6692,-.6206,.0567;-2.2711,.1409,1.0456;-3.2444,-2.3851,-1.0778;-4.0336,3.0364,.1729;4.4735,2.0607,.4235;-3.1475,.1676,.5936;-3.2758,1.1029,.1875;3.4573,-.5844,-.6537;3.9942,.2852,-.5277;-3.0813,-.533,-.1651;3.0616,-.5756,-1.54;-3.4483,2.5062,-.3854;-3.8772,2.4806,-1.252;-2.7674,-1.5572,-1.2265;-1.8343,-1.7544,-1.0243;4.8047,1.5502,-.3284;5.7264,1.3486,-.1155;1.6895,-1.3842,1.6076; 1.2429909 0.3712034 0.3297305 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.07D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014742903057 -784.014742903 1 7.814025582137e+02 -3.142450933243e+03 9.294456469875e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.78D+01 1.10D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.56D+00 1.33D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.11D-02 1.71D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.37D-05 6.19D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.65D-08 3.01D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.09D-10 1.23D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.40D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.358 0.935 78.855 -0.264 1.154 75.332 74.669 0.376 74.695 -0.016 1.003 73.026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3065.600S Wed Jun 28 13:25:47 2023 -24.65617 -24.65089 -24.64667 -19.19446 -19.19265 -19.15721 -19.15635 -19.15119 -19.13874 -6.86472 -1.20649 -1.16401 -1.16080 -1.09583 -1.09538 -1.04325 -1.04312 -1.03659 -1.02428 -0.59839 -0.59081 -0.58945 -0.58582 -0.57888 -0.55639 -0.55576 -0.55501 -0.53772 -0.51058 -0.50248 -0.45656 -0.45128 -0.43520 -0.42600 -0.42165 -0.41689 -0.40895 -0.40281 -0.39914 -0.39161 -0.37799 -0.37429 -0.35667 -0.35531 -0.34817 -0.33947 -0.00877 0.00782 0.02299 0.02727 0.05053 0.05586 0.08049 0.08971 0.10627 0.11287 0.11511 0.12428 0.13137 0.14089 0.14104 0.14832 0.14964 0.16256 0.16302 0.16553 0.16856 0.17479 0.18447 0.19255 0.20000 0.20219 0.20934 0.21450 0.22138 0.22652 0.24109 0.24651 0.25463 0.26074 0.26528 0.26738 0.27344 0.27725 0.28330 0.29675 0.30025 0.30374 0.31381 0.32407 0.32753 0.33976 0.34324 0.34722 0.35180 0.36276 0.39194 0.41923 0.43741 0.46321 0.47351 0.48438 0.48965 0.49293 0.49844 0.50167 0.50992 0.51214 0.52652 0.52841 0.53931 0.55286 0.56684 0.58920 0.60444 0.61565 0.63325 0.63612 0.66031 0.74656 0.90168 0.90904 0.91794 0.93071 0.94206 0.94913 0.95402 0.96328 0.97150 0.99643 1.00055 1.01376 1.02261 1.03069 1.03764 1.04735 1.06278 1.08422 1.09319 1.16364 1.16995 1.19072 1.20057 1.22037 1.25330 1.25901 1.26964 1.28785 1.29604 1.30251 1.31686 1.34038 1.35761 1.36520 1.37500 1.38711 1.39508 1.40314 1.41808 1.42156 1.43313 1.43649 1.46035 1.47193 1.47723 1.49177 1.52111 1.54204 1.58557 1.59115 1.59402 1.60375 1.63903 1.64926 1.66847 1.69377 1.71483 1.74462 1.82847 1.83954 1.85760 1.86546 1.90385 1.92083 1.96273 1.96585 1.98144 2.00449 2.01219 2.03491 2.04994 2.05237 2.10929 2.14238 2.18432 2.20345 2.24644 2.25766 2.27493 2.32415 2.36267 2.39821 2.43997 2.51696 2.55482 2.55765 2.56128 2.58727 2.61939 2.66106 2.68546 2.72493 2.75732 2.76608 2.79447 2.81044 3.09895 3.10315 3.11210 3.12846 3.13689 3.17101 3.18046 3.19062 3.23690 3.25230 3.25579 3.27609 3.28001 3.28206 3.28728 3.32170 3.47944 3.50084 3.51743 3.65531 3.67613 3.70491 3.76874 3.78893 3.79699 3.81707 3.82246 3.82381 3.82563 3.83562 3.84626 3.85474 3.85867 3.87291 3.88723 3.89597 3.90931 3.94861 3.96319 4.08411 4.21362 4.22890 4.36151 4.63531 4.64864 4.93707 4.95251 4.95607 5.00404 5.07339 5.10507 5.25883 5.34085 5.34779 5.36563 5.51378 5.57855 5.58031 5.60292 5.65580 5.67542 5.74811 5.81640 6.27906 6.28385 6.36796 6.39212 6.42968 6.48793 6.54626 6.59123 6.61684 14.53044 49.82651 49.83133 49.86550 49.87431 49.89061 49.92802 66.82246 66.82651 66.83899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.984393 -0.471408 -0.467557 -0.426321 -0.788900 0.584072 0.395217 0.339620 0.346633 0.342741 -0.630327 0.561261 -0.621847 0.558311 0.513717 0.366767 -0.649264 0.341940 -0.659629 0.353703 -0.645550 0.345863 0.326565 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.984393 -0.471408 -0.467557 -0.426321 -0.462335 0.839868 0.887303 0.039309 0.033694 0.043054 1.00000 6.01411186e-01 7.91027417e-01 -2.76922958e-01 7.93583322e+01 9.35211442e-01 7.88547106e+01 -2.63583789e-01 1.15363483e+00 7.53316181e+01 -0.0014 -0.0011 -0.0008 2.2520 8.0778 13.4830 19.9831 24.1063 29.7653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0147429 1.822E-9 1.293E-5 0.1714485 0.1905678 -783.8241751 -783.823231 -783.8940234 31.4741445,-2.3599993,-29.1141452,25.5813807,7.0778963,2.823707 C01 [X(B1F3H13O6)] -0.8794372 0.435042 0.3184882 2.5062246 0.143386 0.0653564 0.0882429 2.3048709 -0.0157815 0.0679307 -0.0026123 2.1915595 -1.0167216 -0.3684421 0.1910015 -0.3846447 -0.9073488 0.2166887 0.2024483 0.2233167 -0.9181841 -1.1163082 0.2218936 -0.2854767 0.2584958 -0.8778712 0.1590434 -0.3121377 0.148524 -0.7408216 -0.6841133 0.099686 0.1325062 0.1224212 -0.8671657 -0.3053706 0.1490619 -0.3130769 -0.9178517 -1.516755 -0.4363653 0.0066545 -0.439189 -0.9771858 0.0481147 0.0365381 0.0287772 -1.1183 1.1886805 0.3332907 -0.7002409 0.3510539 0.528023 -0.2832145 -0.8049214 -0.3044771 0.9953542 0.7786286 0.2788241 0.1373392 0.2675185 0.5426531 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0187,-.4467,-.5472;.6943,.2896,-1.5562;.8963,-1.3858,.0167;-.448,.4389,.4478;-1.1754,-1.104,-1.1246;-2.1386,-1.6112,-.2147;1.9956,1.2579,-1.0155;3.9709,-.7685,.9413;2.3596,4.5511,.1133;-4.9179,.0646,-.4305;2.7802,1.6204,-.54;2.4999,2.4866,-.0631;-2.8611,-1.9697,.4756;-3.7189,-1.405,.3999;3.0254,.902,.1632;-2.5002,-1.8619,1.3703;2.0611,3.7804,.6157;2.4665,3.8729,1.489;3.1871,-.2373,1.1378;2.4261,-.7971,.8974;-4.9935,-.595,.273;-5.7424,-1.1531,.0218;-.9387,-1.7614,-1.7914; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0187,-.4467,-.5472;.6943,.2896,-1.5562;.8963,-1.3858,.0167;-.448,.4389,.4478;-1.1754,-1.104,-1.1246;-2.1386,-1.6112,-.2147;1.9956,1.2579,-1.0155;3.9709,-.7685,.9413;2.3596,4.5511,.1133;-4.9179,.0646,-.4305;2.7802,1.6204,-.54;2.4999,2.4866,-.0631;-2.8611,-1.9697,.4756;-3.7189,-1.405,.3999;3.0254,.902,.1632;-2.5002,-1.8619,1.3702;2.0611,3.7804,.6157;2.4665,3.8729,1.489;3.1871,-.2373,1.1379;2.4261,-.7971,.8974;-4.9935,-.595,.273;-5.7424,-1.1531,.0218;-.9387,-1.7614,-1.7914; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 647.5945506706 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0192829954 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.438216 0.000000 1.427325 2.306866 0.000000 1.399465 2.311481 2.307017 0.000000 1.450301 2.371510 2.382030 2.319954 0.000000 2.441401 3.665735 3.052048 2.738602 1.418763 0.000000 2.679993 1.709807 3.043456 2.963634 3.955479 5.095535 0.000000 4.270359 4.253565 3.269341 4.607289 5.555578 6.274674 3.440403 0.000000 5.574020 4.870357 6.115247 4.990379 6.782919 7.636361 3.500262 5.619549 0.000000 4.927099 5.728316 6.009004 4.570742 3.981590 3.252545 7.040073 9.032439 8.566518 0.000000 3.479468 2.674825 3.591086 3.576663 4.838469 5.894331 0.986421 3.052656 3.031893 7.854441 0.000000 3.896363 3.211898 4.191980 3.625431 5.246598 6.191118 1.634347 3.710488 2.076767 7.811799 1.027719 0.000000 3.383048 4.676904 3.830138 3.409634 2.480268 1.061648 6.019032 6.952385 8.361060 3.031429 6.763479 6.992076 0.000000 3.937876 5.116068 4.631176 3.755219 2.980616 1.708119 6.461465 7.735061 8.514991 2.070415 7.230141 7.350686 1.029797 0.000000 3.404424 2.960610 3.128600 3.515614 4.830003 5.755457 1.605050 2.071196 3.709655 8.009294 1.034737 1.684691 6.557075 7.131911 0.000000 3.440489 4.837064 3.687127 3.218076 2.924651 1.644858 5.969652 6.576750 8.143866 3.577592 6.607367 6.779671 0.970719 1.623503 6.295055 0.000000 4.852449 4.332561 5.329626 4.182032 6.112380 6.884500 3.004722 4.944234 0.967137 7.975491 2.553075 1.525545 7.570483 7.768170 3.069184 7.294531 0.000000 5.383448 5.025346 5.682177 4.622874 6.698088 7.361060 3.651391 4.909762 1.537419 8.527468 3.047757 2.081330 7.971683 8.203859 3.301004 7.587528 0.967206 0.000000 3.627766 3.708044 2.797091 3.761250 4.990137 5.663916 2.879543 0.967002 4.966136 8.260834 2.536076 3.055102 6.326219 7.042852 1.507998 5.919334 4.205011 4.187634 0.000000 2.861285 3.193774 1.860746 3.160706 4.141690 4.768210 2.840286 1.545629 5.405743 7.512637 2.834751 3.422042 5.432103 6.195056 1.945542 5.062171 4.600672 4.707543 0.974865 0.000000 5.044106 6.039786 5.948198 4.664922 4.097573 3.069372 7.344477 8.990905 8.976342 0.967295 8.123968 8.109246 2.545199 1.515512 8.158155 3.004281 8.308392 8.780280 8.233975 7.448584 0.000000 5.795136 6.782517 6.642844 5.545041 4.708968 3.640550 8.171080 9.764294 9.908980 1.538564 8.980130 9.010566 3.029007 2.073879 9.006553 3.582320 9.251364 9.736576 9.045504 8.223056 0.967196 0.000000 2.030474 2.632206 2.603339 3.177450 0.965852 1.987041 4.281145 5.705831 7.372488 4.584769 5.180011 5.732025 2.979658 3.557867 5.160188 3.527625 6.745718 7.355413 5.284438 4.413724 4.697224 5.170498 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2647,-.5007,.4621;-.6675,-.2158,1.5196;-.1771,-1.6964,-.1801;.2493,.5538,-.4578;1.6059,-.6416,.9957;2.6692,-.6206,.0567;-2.2711,.1409,1.0456;-3.2444,-2.3851,-1.0778;-4.0336,3.0364,.1729;4.4735,2.0607,.4235;-3.1475,.1676,.5936;-3.2758,1.1029,.1875;3.4573,-.5844,-.6537;3.9942,.2852,-.5277;-3.0813,-.533,-.1651;3.0616,-.5756,-1.54;-3.4483,2.5062,-.3854;-3.8772,2.4806,-1.252;-2.7674,-1.5572,-1.2265;-1.8343,-1.7544,-1.0243;4.8047,1.5502,-.3284;5.7264,1.3486,-.1155;1.6895,-1.3842,1.6076; 1.2429909 0.3712034 0.3297305 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.07D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014742903044 -784.014742903 1 7.814025588616e+02 -3.142450936149e+03 9.294456492459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT58.200S Wed Jun 28 13:25:55 2023 -24.65617 -24.65089 -24.64667 -19.19446 -19.19265 -19.15721 -19.15635 -19.15119 -19.13874 -6.86472 -1.20649 -1.16401 -1.16080 -1.09583 -1.09538 -1.04325 -1.04312 -1.03659 -1.02428 -0.59839 -0.59081 -0.58945 -0.58582 -0.57888 -0.55639 -0.55576 -0.55501 -0.53772 -0.51058 -0.50248 -0.45656 -0.45128 -0.43520 -0.42600 -0.42165 -0.41689 -0.40895 -0.40281 -0.39914 -0.39161 -0.37799 -0.37429 -0.35667 -0.35531 -0.34817 -0.33947 -0.00877 0.00782 0.02299 0.02727 0.05053 0.05586 0.08049 0.08971 0.10627 0.11287 0.11511 0.12428 0.13137 0.14089 0.14104 0.14832 0.14964 0.16256 0.16302 0.16553 0.16856 0.17479 0.18447 0.19255 0.20000 0.20219 0.20934 0.21450 0.22138 0.22652 0.24109 0.24651 0.25463 0.26074 0.26528 0.26738 0.27344 0.27725 0.28330 0.29675 0.30025 0.30374 0.31381 0.32407 0.32753 0.33976 0.34324 0.34722 0.35180 0.36276 0.39194 0.41923 0.43741 0.46321 0.47351 0.48438 0.48965 0.49293 0.49844 0.50167 0.50992 0.51214 0.52652 0.52841 0.53931 0.55286 0.56684 0.58920 0.60444 0.61565 0.63325 0.63612 0.66031 0.74656 0.90168 0.90904 0.91794 0.93071 0.94206 0.94913 0.95402 0.96328 0.97150 0.99643 1.00055 1.01376 1.02261 1.03069 1.03764 1.04735 1.06278 1.08422 1.09319 1.16364 1.16995 1.19072 1.20057 1.22037 1.25330 1.25901 1.26964 1.28785 1.29604 1.30251 1.31686 1.34038 1.35761 1.36520 1.37500 1.38711 1.39508 1.40314 1.41808 1.42156 1.43313 1.43649 1.46035 1.47193 1.47723 1.49177 1.52111 1.54204 1.58557 1.59115 1.59402 1.60375 1.63903 1.64926 1.66847 1.69377 1.71483 1.74462 1.82847 1.83954 1.85760 1.86546 1.90385 1.92083 1.96273 1.96585 1.98144 2.00449 2.01219 2.03491 2.04994 2.05237 2.10929 2.14238 2.18432 2.20345 2.24644 2.25766 2.27493 2.32415 2.36267 2.39821 2.43997 2.51696 2.55482 2.55765 2.56128 2.58727 2.61939 2.66106 2.68546 2.72493 2.75732 2.76608 2.79447 2.81044 3.09895 3.10315 3.11210 3.12846 3.13689 3.17101 3.18046 3.19062 3.23690 3.25230 3.25579 3.27609 3.28001 3.28206 3.28728 3.32170 3.47944 3.50084 3.51743 3.65531 3.67613 3.70491 3.76875 3.78893 3.79699 3.81707 3.82246 3.82381 3.82563 3.83562 3.84626 3.85474 3.85867 3.87291 3.88723 3.89597 3.90931 3.94861 3.96319 4.08411 4.21362 4.22890 4.36151 4.63531 4.64864 4.93707 4.95251 4.95607 5.00404 5.07339 5.10507 5.25883 5.34085 5.34779 5.36563 5.51378 5.57855 5.58031 5.60292 5.65580 5.67542 5.74811 5.81640 6.27906 6.28385 6.36796 6.39212 6.42968 6.48793 6.54626 6.59123 6.61684 14.53044 49.82651 49.83133 49.86550 49.87431 49.89061 49.92802 66.82246 66.82651 66.83899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.984394 -0.471408 -0.467557 -0.426321 -0.788900 0.584072 0.395217 0.339620 0.346633 0.342741 -0.630327 0.561261 -0.621847 0.558311 0.513717 0.366767 -0.649264 0.341940 -0.659629 0.353703 -0.645551 0.345863 0.326565 1.00000 1.5286 2.0106 -0.7039 2.6220 44.4815 -38.2354 -56.0062 -4.8697 7.2723 2.0626 61.0682 -21.6487 -39.4195 -4.8697 7.2723 2.0626 106.3920 18.7984 -6.8169 -65.0728 121.4726 -6.9041 11.9773 -0.6984 5.0500 13.7416 -440.5874 -487.1192 -277.5276 14.7755 195.9420 -66.5134 30.2552 -11.4446 -18.2667 -123.2689 -438.8826 -123.7823 55.6655 81.2899 -54.6136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF100 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0147429 RMSD=2.020e-09 Dipole=-0.8794373,0.4350417,0.3184879 Quadrupole=31.4741431,-2.3599983,-29.1141448,25.5813806,7.0778998,2.8237071 PG=C01 [X(B1F3H13O6)] 0 -0.0187383622 -0.4466539278 -0.547194902 0 0.6942618693 0.289607259 -1.5561621132 0 0.8963230218 -1.3857659629 0.0167094167 0 -0.4479527524 0.4388925779 0.4478354184 0 -1.175417555 -1.1039854135 -1.1245861344 0 -2.1385818069 -1.6111823876 -0.2146663553 0 1.9956440987 1.2578524534 -1.0154716431 0 3.9708542737 -0.7684896018 0.9412736862 0 2.3595554809 4.55105635 0.1133380479 0 -4.9178568403 0.0645526487 -0.4305188209 0 2.78016587 1.6204169852 -0.5399738682 0 2.499895896 2.4865578985 -0.0630513882 0 -2.8611167428 -1.9697313229 0.4756114198 0 -3.7189358116 -1.4050265917 0.3998678591 0 3.0253818965 0.9019839557 0.1631646204 0 -2.5001661456 -1.8618858807 1.3702504617 0 2.0611320936 3.7804038951 0.61572366 0 2.466549907 3.8729387088 1.4889706139 0 3.1871109463 -0.2372664034 1.1378495723 0 2.42611363 -0.797110448 0.8973917939 0 -4.9935020545 -0.5949876274 0.2730038578 0 -5.7424426091 -1.1530772334 0.0218241178 0 -0.9386588575 -1.7614321852 -1.7913533643 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0187,-.4467,-.5472;.6943,.2896,-1.5562;.8963,-1.3858,.0167;-.448,.4389,.4478;-1.1754,-1.104,-1.1246;-2.1386,-1.6112,-.2147;1.9956,1.2579,-1.0155;3.9709,-.7685,.9413;2.3596,4.5511,.1133;-4.9179,.0646,-.4305;2.7802,1.6204,-.54;2.4999,2.4866,-.0631;-2.8611,-1.9697,.4756;-3.7189,-1.405,.3999;3.0254,.902,.1632;-2.5002,-1.8619,1.3702;2.0611,3.7804,.6157;2.4665,3.8729,1.489;3.1871,-.2373,1.1379;2.4261,-.7971,.8974;-4.9935,-.595,.273;-5.7424,-1.1531,.0218;-.9387,-1.7614,-1.7914; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 647.5945506706 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0192829954 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.438216 0.000000 1.427325 2.306866 0.000000 1.399465 2.311481 2.307017 0.000000 1.450301 2.371510 2.382030 2.319954 0.000000 2.441401 3.665735 3.052048 2.738602 1.418763 0.000000 2.679993 1.709807 3.043456 2.963634 3.955479 5.095535 0.000000 4.270359 4.253565 3.269341 4.607289 5.555578 6.274674 3.440403 0.000000 5.574020 4.870357 6.115247 4.990379 6.782919 7.636361 3.500262 5.619549 0.000000 4.927099 5.728316 6.009004 4.570742 3.981590 3.252545 7.040073 9.032439 8.566518 0.000000 3.479468 2.674825 3.591086 3.576663 4.838469 5.894331 0.986421 3.052656 3.031893 7.854441 0.000000 3.896363 3.211898 4.191980 3.625431 5.246598 6.191118 1.634347 3.710488 2.076767 7.811799 1.027719 0.000000 3.383048 4.676904 3.830138 3.409634 2.480268 1.061648 6.019032 6.952385 8.361060 3.031429 6.763479 6.992076 0.000000 3.937876 5.116068 4.631176 3.755219 2.980616 1.708119 6.461465 7.735061 8.514991 2.070415 7.230141 7.350686 1.029797 0.000000 3.404424 2.960610 3.128600 3.515614 4.830003 5.755457 1.605050 2.071196 3.709655 8.009294 1.034737 1.684691 6.557075 7.131911 0.000000 3.440489 4.837064 3.687127 3.218076 2.924651 1.644858 5.969652 6.576750 8.143866 3.577592 6.607367 6.779671 0.970719 1.623503 6.295055 0.000000 4.852449 4.332561 5.329626 4.182032 6.112380 6.884500 3.004722 4.944234 0.967137 7.975491 2.553075 1.525545 7.570483 7.768170 3.069184 7.294531 0.000000 5.383448 5.025346 5.682177 4.622874 6.698088 7.361060 3.651391 4.909762 1.537419 8.527468 3.047757 2.081330 7.971683 8.203859 3.301004 7.587528 0.967206 0.000000 3.627766 3.708044 2.797091 3.761250 4.990137 5.663916 2.879543 0.967002 4.966136 8.260834 2.536076 3.055102 6.326219 7.042852 1.507998 5.919334 4.205011 4.187634 0.000000 2.861285 3.193774 1.860746 3.160706 4.141690 4.768210 2.840286 1.545629 5.405743 7.512637 2.834751 3.422042 5.432103 6.195056 1.945542 5.062171 4.600672 4.707543 0.974865 0.000000 5.044106 6.039786 5.948198 4.664922 4.097573 3.069372 7.344477 8.990905 8.976342 0.967295 8.123968 8.109246 2.545199 1.515512 8.158155 3.004281 8.308392 8.780280 8.233975 7.448584 0.000000 5.795136 6.782517 6.642844 5.545041 4.708968 3.640550 8.171080 9.764294 9.908980 1.538564 8.980130 9.010566 3.029007 2.073879 9.006553 3.582320 9.251364 9.736576 9.045504 8.223056 0.967196 0.000000 2.030474 2.632206 2.603339 3.177450 0.965852 1.987041 4.281145 5.705831 7.372488 4.584769 5.180011 5.732025 2.979658 3.557867 5.160188 3.527625 6.745718 7.355413 5.284438 4.413724 4.697224 5.170498 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2647,-.5007,.4621;-.6675,-.2158,1.5196;-.1771,-1.6964,-.1801;.2493,.5538,-.4578;1.6059,-.6416,.9957;2.6692,-.6206,.0567;-2.2711,.1409,1.0456;-3.2444,-2.3851,-1.0778;-4.0336,3.0364,.1729;4.4735,2.0607,.4235;-3.1475,.1676,.5936;-3.2758,1.1029,.1875;3.4573,-.5844,-.6537;3.9942,.2852,-.5277;-3.0813,-.533,-.1651;3.0616,-.5756,-1.54;-3.4483,2.5062,-.3854;-3.8772,2.4806,-1.252;-2.7674,-1.5572,-1.2265;-1.8343,-1.7544,-1.0243;4.8047,1.5502,-.3284;5.7264,1.3486,-.1155;1.6895,-1.3842,1.6076; 1.2429909 0.3712034 0.3297305 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.07D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014742903044 -784.014742903 1 7.814025588616e+02 -3.142450936149e+03 9.294456492459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT853.600S Wed Jun 28 13:27:56 2023 -24.65617 -24.65089 -24.64667 -19.19446 -19.19265 -19.15721 -19.15635 -19.15119 -19.13874 -6.86472 -1.20649 -1.16401 -1.16080 -1.09583 -1.09538 -1.04325 -1.04312 -1.03659 -1.02428 -0.59839 -0.59081 -0.58945 -0.58582 -0.57888 -0.55639 -0.55576 -0.55501 -0.53772 -0.51058 -0.50248 -0.45656 -0.45128 -0.43520 -0.42600 -0.42165 -0.41689 -0.40895 -0.40281 -0.39914 -0.39161 -0.37799 -0.37429 -0.35667 -0.35531 -0.34817 -0.33947 -0.00877 0.00782 0.02299 0.02727 0.05053 0.05586 0.08049 0.08971 0.10627 0.11287 0.11511 0.12428 0.13137 0.14089 0.14104 0.14832 0.14964 0.16256 0.16302 0.16553 0.16856 0.17479 0.18447 0.19255 0.20000 0.20219 0.20934 0.21450 0.22138 0.22652 0.24109 0.24651 0.25463 0.26074 0.26528 0.26738 0.27344 0.27725 0.28330 0.29675 0.30025 0.30374 0.31381 0.32407 0.32753 0.33976 0.34324 0.34722 0.35180 0.36276 0.39194 0.41923 0.43741 0.46321 0.47351 0.48438 0.48965 0.49293 0.49844 0.50167 0.50992 0.51214 0.52652 0.52841 0.53931 0.55286 0.56684 0.58920 0.60444 0.61565 0.63325 0.63612 0.66031 0.74656 0.90168 0.90904 0.91794 0.93071 0.94206 0.94913 0.95402 0.96328 0.97150 0.99643 1.00055 1.01376 1.02261 1.03069 1.03764 1.04735 1.06278 1.08422 1.09319 1.16364 1.16995 1.19072 1.20057 1.22037 1.25330 1.25901 1.26964 1.28785 1.29604 1.30251 1.31686 1.34038 1.35761 1.36520 1.37500 1.38711 1.39508 1.40314 1.41808 1.42156 1.43313 1.43649 1.46035 1.47193 1.47723 1.49177 1.52111 1.54204 1.58557 1.59115 1.59402 1.60375 1.63903 1.64926 1.66847 1.69377 1.71483 1.74462 1.82847 1.83954 1.85760 1.86546 1.90385 1.92083 1.96273 1.96585 1.98144 2.00449 2.01219 2.03491 2.04994 2.05237 2.10929 2.14238 2.18432 2.20345 2.24644 2.25766 2.27493 2.32415 2.36267 2.39821 2.43997 2.51696 2.55482 2.55765 2.56128 2.58727 2.61939 2.66106 2.68546 2.72493 2.75732 2.76608 2.79447 2.81044 3.09895 3.10315 3.11210 3.12846 3.13689 3.17101 3.18046 3.19062 3.23690 3.25230 3.25579 3.27609 3.28001 3.28206 3.28728 3.32170 3.47944 3.50084 3.51743 3.65531 3.67613 3.70491 3.76875 3.78893 3.79699 3.81707 3.82246 3.82381 3.82563 3.83562 3.84626 3.85474 3.85867 3.87291 3.88723 3.89597 3.90931 3.94861 3.96319 4.08411 4.21362 4.22890 4.36151 4.63531 4.64864 4.93707 4.95251 4.95607 5.00404 5.07339 5.10507 5.25883 5.34085 5.34779 5.36563 5.51378 5.57855 5.58031 5.60292 5.65580 5.67542 5.74811 5.81640 6.27906 6.28385 6.36796 6.39212 6.42968 6.48793 6.54626 6.59123 6.61684 14.53044 49.82651 49.83133 49.86550 49.87431 49.89061 49.92802 66.82246 66.82651 66.83899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.984394 -0.471408 -0.467557 -0.426321 -0.788900 0.584072 0.395217 0.339620 0.346633 0.342741 -0.630327 0.561261 -0.621847 0.558311 0.513717 0.366767 -0.649264 0.341940 -0.659629 0.353703 -0.645551 0.345863 0.326565 1.00000 1.5286 2.0106 -0.7039 2.6220 44.4815 -38.2354 -56.0062 -4.8697 7.2723 2.0626 61.0682 -21.6487 -39.4195 -4.8697 7.2723 2.0626 106.3920 18.7984 -6.8169 -65.0728 121.4726 -6.9041 11.9773 -0.6984 5.0500 13.7416 -440.5874 -487.1192 -277.5276 14.7755 195.9420 -66.5134 30.2552 -11.4446 -18.2667 -123.2689 -438.8826 -123.7823 55.6655 81.2899 -54.6136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF100 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0147429 RMSD=2.020e-09 Dipole=-0.8794373,0.4350417,0.3184879 Quadrupole=31.4741431,-2.3599983,-29.1141448,25.5813806,7.0778998,2.8237071 PG=C01 [X(B1F3H13O6)] 0 -0.0187383622 -0.4466539278 -0.547194902 0 0.6942618693 0.289607259 -1.5561621132 0 0.8963230218 -1.3857659629 0.0167094167 0 -0.4479527524 0.4388925779 0.4478354184 0 -1.175417555 -1.1039854135 -1.1245861344 0 -2.1385818069 -1.6111823876 -0.2146663553 0 1.9956440987 1.2578524534 -1.0154716431 0 3.9708542737 -0.7684896018 0.9412736862 0 2.3595554809 4.55105635 0.1133380479 0 -4.9178568403 0.0645526487 -0.4305188209 0 2.78016587 1.6204169852 -0.5399738682 0 2.499895896 2.4865578985 -0.0630513882 0 -2.8611167428 -1.9697313229 0.4756114198 0 -3.7189358116 -1.4050265917 0.3998678591 0 3.0253818965 0.9019839557 0.1631646204 0 -2.5001661456 -1.8618858807 1.3702504617 0 2.0611320936 3.7804038951 0.61572366 0 2.466549907 3.8729387088 1.4889706139 0 3.1871109463 -0.2372664034 1.1378495723 0 2.42611363 -0.797110448 0.8973917939 0 -4.9935020545 -0.5949876274 0.2730038578 0 -5.7424426091 -1.1530772334 0.0218241178 0 -0.9386588575 -1.7614321852 -1.7913533643 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0187,-.4467,-.5472;.6943,.2896,-1.5562;.8963,-1.3858,.0167;-.448,.4389,.4478;-1.1754,-1.104,-1.1246;-2.1386,-1.6112,-.2147;1.9956,1.2579,-1.0155;3.9709,-.7685,.9413;2.3596,4.5511,.1133;-4.9179,.0646,-.4305;2.7802,1.6204,-.54;2.4999,2.4866,-.0631;-2.8611,-1.9697,.4756;-3.7189,-1.405,.3999;3.0254,.902,.1632;-2.5002,-1.8619,1.3702;2.0611,3.7804,.6157;2.4665,3.8729,1.489;3.1871,-.2373,1.1379;2.4261,-.7971,.8974;-4.9935,-.595,.273;-5.7424,-1.1531,.0218;-.9387,-1.7614,-1.7914; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 647.5945506706 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0192829954 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.438216 0.000000 1.427325 2.306866 0.000000 1.399465 2.311481 2.307017 0.000000 1.450301 2.371510 2.382030 2.319954 0.000000 2.441401 3.665735 3.052048 2.738602 1.418763 0.000000 2.679993 1.709807 3.043456 2.963634 3.955479 5.095535 0.000000 4.270359 4.253565 3.269341 4.607289 5.555578 6.274674 3.440403 0.000000 5.574020 4.870357 6.115247 4.990379 6.782919 7.636361 3.500262 5.619549 0.000000 4.927099 5.728316 6.009004 4.570742 3.981590 3.252545 7.040073 9.032439 8.566518 0.000000 3.479468 2.674825 3.591086 3.576663 4.838469 5.894331 0.986421 3.052656 3.031893 7.854441 0.000000 3.896363 3.211898 4.191980 3.625431 5.246598 6.191118 1.634347 3.710488 2.076767 7.811799 1.027719 0.000000 3.383048 4.676904 3.830138 3.409634 2.480268 1.061648 6.019032 6.952385 8.361060 3.031429 6.763479 6.992076 0.000000 3.937876 5.116068 4.631176 3.755219 2.980616 1.708119 6.461465 7.735061 8.514991 2.070415 7.230141 7.350686 1.029797 0.000000 3.404424 2.960610 3.128600 3.515614 4.830003 5.755457 1.605050 2.071196 3.709655 8.009294 1.034737 1.684691 6.557075 7.131911 0.000000 3.440489 4.837064 3.687127 3.218076 2.924651 1.644858 5.969652 6.576750 8.143866 3.577592 6.607367 6.779671 0.970719 1.623503 6.295055 0.000000 4.852449 4.332561 5.329626 4.182032 6.112380 6.884500 3.004722 4.944234 0.967137 7.975491 2.553075 1.525545 7.570483 7.768170 3.069184 7.294531 0.000000 5.383448 5.025346 5.682177 4.622874 6.698088 7.361060 3.651391 4.909762 1.537419 8.527468 3.047757 2.081330 7.971683 8.203859 3.301004 7.587528 0.967206 0.000000 3.627766 3.708044 2.797091 3.761250 4.990137 5.663916 2.879543 0.967002 4.966136 8.260834 2.536076 3.055102 6.326219 7.042852 1.507998 5.919334 4.205011 4.187634 0.000000 2.861285 3.193774 1.860746 3.160706 4.141690 4.768210 2.840286 1.545629 5.405743 7.512637 2.834751 3.422042 5.432103 6.195056 1.945542 5.062171 4.600672 4.707543 0.974865 0.000000 5.044106 6.039786 5.948198 4.664922 4.097573 3.069372 7.344477 8.990905 8.976342 0.967295 8.123968 8.109246 2.545199 1.515512 8.158155 3.004281 8.308392 8.780280 8.233975 7.448584 0.000000 5.795136 6.782517 6.642844 5.545041 4.708968 3.640550 8.171080 9.764294 9.908980 1.538564 8.980130 9.010566 3.029007 2.073879 9.006553 3.582320 9.251364 9.736576 9.045504 8.223056 0.967196 0.000000 2.030474 2.632206 2.603339 3.177450 0.965852 1.987041 4.281145 5.705831 7.372488 4.584769 5.180011 5.732025 2.979658 3.557867 5.160188 3.527625 6.745718 7.355413 5.284438 4.413724 4.697224 5.170498 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2647,-.5007,.4621;-.6675,-.2158,1.5196;-.1771,-1.6964,-.1801;.2493,.5538,-.4578;1.6059,-.6416,.9957;2.6692,-.6206,.0567;-2.2711,.1409,1.0456;-3.2444,-2.3851,-1.0778;-4.0336,3.0364,.1729;4.4735,2.0607,.4235;-3.1475,.1676,.5936;-3.2758,1.1029,.1875;3.4573,-.5844,-.6537;3.9942,.2852,-.5277;-3.0813,-.533,-.1651;3.0616,-.5756,-1.54;-3.4483,2.5062,-.3854;-3.8772,2.4806,-1.252;-2.7674,-1.5572,-1.2265;-1.8343,-1.7544,-1.0243;4.8047,1.5502,-.3284;5.7264,1.3486,-.1155;1.6895,-1.3842,1.6076; 1.2429909 0.3712034 0.3297305 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 8.23D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.019725296177 -784.053141515740 -0.033416219563 -784.053292962413 -0.000151446673 -784.053446260007 -0.000153297594 -784.053453992788 -0.000007732781 -784.053454794565 -0.000000801777 -784.053454816685 -0.000000022119 -784.053454824629 -0.000000007944 -784.053454824672 -0.000000000044 -784.053454825 9 7.812900648697e+02 -3.142615600894e+03 9.296840960616e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT977S Wed Jun 28 13:29:59 2023 -24.65437 -24.64899 -24.64464 -19.19391 -19.19200 -19.15692 -19.15603 -19.15089 -19.13708 -6.85449 -1.20269 -1.16110 -1.15765 -1.09469 -1.09431 -1.04217 -1.04205 -1.03537 -1.02176 -0.59640 -0.58964 -0.58819 -0.58425 -0.57646 -0.55524 -0.55439 -0.55372 -0.53464 -0.50762 -0.49940 -0.45582 -0.45074 -0.43456 -0.42522 -0.42045 -0.41615 -0.40907 -0.40280 -0.39861 -0.39061 -0.37722 -0.37327 -0.35694 -0.35559 -0.34831 -0.33898 -0.00952 0.00740 0.02237 0.02651 0.04910 0.05468 0.07729 0.08825 0.10335 0.11139 0.11217 0.12103 0.12855 0.13534 0.13962 0.14409 0.14772 0.15423 0.16019 0.16273 0.16463 0.17202 0.18166 0.19001 0.19651 0.19997 0.20298 0.21065 0.21660 0.22034 0.22715 0.23971 0.24751 0.25222 0.25668 0.26120 0.26239 0.27384 0.27414 0.28700 0.29072 0.29837 0.30726 0.30850 0.31919 0.32344 0.33666 0.34014 0.34296 0.35262 0.37585 0.39257 0.39761 0.41288 0.43251 0.44353 0.45942 0.46410 0.46931 0.47774 0.48247 0.48918 0.49212 0.49495 0.50379 0.51079 0.52145 0.52954 0.54203 0.55197 0.55977 0.57214 0.57866 0.60531 0.61199 0.62496 0.62594 0.63623 0.64375 0.65279 0.67144 0.67710 0.69208 0.70536 0.70961 0.71449 0.73572 0.75034 0.77591 0.79612 0.80403 0.80848 0.82336 0.82970 0.83142 0.83587 0.84239 0.86402 0.86502 0.88505 0.90033 0.91742 0.92363 0.93339 0.94811 0.96587 0.97821 0.98433 0.99338 1.00125 1.00711 1.01595 1.01747 1.02098 1.02859 1.03041 1.05366 1.05840 1.07840 1.08761 1.10552 1.11082 1.12171 1.12515 1.14270 1.14638 1.16318 1.16731 1.16903 1.18769 1.19054 1.20827 1.21620 1.22123 1.23171 1.24338 1.24699 1.24873 1.26535 1.27893 1.28989 1.29472 1.30207 1.31246 1.31609 1.33062 1.33252 1.34386 1.34841 1.38360 1.38687 1.41726 1.41985 1.43225 1.44043 1.44248 1.45033 1.45675 1.46666 1.47375 1.50386 1.51007 1.52517 1.54303 1.54745 1.55427 1.56415 1.57441 1.57667 1.59059 1.60748 1.62786 1.63846 1.65016 1.66036 1.67118 1.67758 1.69329 1.70618 1.72393 1.73083 1.76837 1.79077 1.80619 1.81901 1.84807 1.87693 1.90492 1.92373 1.94817 1.95311 1.98910 2.02790 2.04084 2.09959 2.18581 2.21962 2.23243 2.24231 2.25084 2.26673 2.31702 2.33053 2.45052 2.50075 2.53247 2.58456 2.65691 2.66033 2.67647 2.70262 2.71101 2.71682 2.73558 2.74598 2.77757 2.78539 2.81251 2.84716 2.88563 2.90482 2.93847 2.98054 3.00413 3.02962 3.11071 3.12072 3.13958 3.14164 3.15067 3.16981 3.17503 3.22186 3.22952 3.27697 3.28121 3.29449 3.30933 3.31490 3.33223 3.33497 3.36201 3.37789 3.38703 3.42333 3.43270 3.44084 3.45437 3.45990 3.46331 3.49476 3.50963 3.54223 3.56348 3.60137 3.65066 3.65973 3.72491 3.74118 3.79657 3.85269 3.86100 3.94807 3.96243 3.97824 3.98356 4.00832 4.01288 4.02762 4.03822 4.08317 4.09448 4.10515 4.16576 4.17326 4.21051 4.21310 4.21982 4.29967 4.32334 4.32625 4.35523 4.38581 4.52644 4.54506 4.55474 4.60114 4.61250 4.63452 4.64092 4.66264 4.67325 4.70242 4.72233 4.74092 4.74304 4.75212 4.76017 4.78035 4.79943 4.82281 4.84794 4.87333 4.88351 4.90089 4.90612 4.92095 4.95317 4.96132 4.98598 5.00772 5.02421 5.05924 5.06932 5.07219 5.08833 5.09663 5.11704 5.13015 5.14191 5.14998 5.15344 5.16004 5.19876 5.21114 5.21967 5.23393 5.24803 5.26466 5.27097 5.28319 5.30438 5.31573 5.38512 5.39597 5.40063 5.40243 5.41172 5.43120 5.44994 5.48647 5.49983 5.50306 5.57200 5.57663 5.57801 5.60217 5.60706 5.62540 5.63489 5.65619 5.66414 5.70451 5.71677 5.71773 5.72981 5.76289 5.82700 5.83835 5.88773 5.92569 5.94283 6.14262 6.37972 6.38805 6.44415 6.51966 6.54118 6.55020 6.64634 6.64913 6.65281 6.65737 6.68075 6.68552 6.69197 6.70526 6.72761 6.75552 6.78201 6.80418 6.81405 6.85874 6.88890 6.93352 6.94765 6.95206 6.96933 6.97125 6.98452 7.00561 7.03272 7.03490 7.08340 7.09096 7.13668 7.15140 7.21397 7.31866 7.34515 7.37382 7.42900 7.45627 7.66652 8.03695 8.05122 14.36231 14.36645 14.37531 14.37744 14.38127 14.38627 14.39194 14.39482 14.39975 14.40667 14.40863 14.41336 14.42989 14.44492 14.44890 14.47181 14.48990 14.53861 14.64024 14.64365 14.66177 14.67609 14.79204 14.82241 14.92013 14.92880 14.96466 15.04224 15.04430 15.04860 16.01038 19.33148 19.33440 19.34710 19.35637 19.39286 19.40058 19.40486 19.40932 19.45416 19.48040 19.53178 19.54631 19.57147 19.62082 19.63535 49.93768 49.94334 49.98810 50.00806 50.02972 50.16030 66.97692 67.05565 67.06302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.305252 -0.492313 -0.499766 -0.468868 -1.072444 0.745984 0.427045 0.304459 0.315930 0.310203 -0.780315 0.676475 -0.731707 0.664178 0.645272 0.318239 -0.640836 0.309784 -0.735864 0.408235 -0.629567 0.313477 0.307147 1.00000 1.5556 2.0556 -0.7804 2.6934 44.3802 -38.0923 -55.4431 -4.8149 6.8233 1.9863 60.7653 -21.7072 -39.0580 -4.8149 6.8233 1.9863 106.7358 19.0073 -6.9509 -63.4420 118.9851 -8.8061 11.3818 -0.6890 4.9179 12.8255 -447.9247 -487.9751 -275.3367 18.2879 183.0923 -66.0370 29.5334 -11.0322 -18.2284 -127.0809 -434.3268 -123.6986 53.9190 78.2167 -53.0138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF100 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0534548 RMSD=7.315e-09 Dipole=-0.8963714,0.4441269,0.3495099 Quadrupole=31.3084878,-2.4518161,-28.8566718,25.509941,6.7486553,2.7047104 PG=C01 [X(B1F3H13O6)] 0 -0.0187383622 -0.4466539278 -0.547194902 0 0.6942618693 0.289607259 -1.5561621132 0 0.8963230218 -1.3857659629 0.0167094167 0 -0.4479527524 0.4388925779 0.4478354184 0 -1.175417555 -1.1039854135 -1.1245861344 0 -2.1385818069 -1.6111823876 -0.2146663553 0 1.9956440987 1.2578524534 -1.0154716431 0 3.9708542737 -0.7684896018 0.9412736862 0 2.3595554809 4.55105635 0.1133380479 0 -4.9178568403 0.0645526487 -0.4305188209 0 2.78016587 1.6204169852 -0.5399738682 0 2.499895896 2.4865578985 -0.0630513882 0 -2.8611167428 -1.9697313229 0.4756114198 0 -3.7189358116 -1.4050265917 0.3998678591 0 3.0253818965 0.9019839557 0.1631646204 0 -2.5001661456 -1.8618858807 1.3702504617 0 2.0611320936 3.7804038951 0.61572366 0 2.466549907 3.8729387088 1.4889706139 0 3.1871109463 -0.2372664034 1.1378495723 0 2.42611363 -0.797110448 0.8973917939 0 -4.9935020545 -0.5949876274 0.2730038578 0 -5.7424426091 -1.1530772334 0.0218241178 0 -0.9386588575 -1.7614321852 -1.7913533643