Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF96 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:.7569,.3319,-.4668;.285,-.0867,.7796;2.0357,.8697,-.3382;.8619,-.8362,-1.3083;-.1836,1.276,-1.0258;-1.6634,1.2321,-.8059;2.0133,-1.8742,-.9358;3.488,-1.336,2.0016;-4.1067,3.441,.8038;-3.1182,-1.367,.8742;2.7284,-2.4657,-.5712;3.5601,-2.194,-.9911;-2.67,1.1944,-.6006;-2.9695,2.1172,-.2806;2.796,-2.2541,.5029;-2.7871,.5147,.1557;-3.4036,3.5214,.1488;-3.8215,3.952,-.6061;2.8077,-1.9982,1.8179;1.9697,-1.5626,2.0289;-2.8345,-.5337,1.2684;-1.9041,-.6728,1.4846;.0525,1.5893,-1.9057; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141363/Gau-7984.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141363/" 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/ CONF96 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 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.397 1.3932 1.4435 1.4451 1.5944 1.4966 0.9634 1.028 0.997 0.9669 0.9643 0.9645 0.9706 1.0968 1.0216 1.0235 1.5312 1.3397 1.5296 0.9643 0.9678 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 14 18 18 15 20 20 16 22 22 110.0774 107.5919 108.7249 107.4246 112.3913 110.5202 116.3037 124.5736 113.9641 112.7103 106.8747 106.7286 108.4713 108.4544 106.4991 109.5614 108.7065 104.6563 108.2308 108.8709 105.041 107.0047 107.6966 104.5067 103.4072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 11 13 5 4 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 3 1 1 22 20 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9196 179.5744 178.2977 175.0502 178.2767 181.7922 177.6031 177.4518 180.5857 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -69.9093 48.5779 171.5187 -32.7259 -177.7537 -154.8452 60.127 85.1538 -59.874 -87.4706 26.7836 127.9903 11.0559 -85.8702 157.1953 -94.8339 18.0779 20.1452 133.057 -146.7484 100.0943 -30.528 -143.6853 -100.3666 9.1206 143.3 -107.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 656.5060840728 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= 2.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 39 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00206 0.00291 0.00461 0.00510 0.00625 0.00690 0.01059 0.01723 0.02285 0.02646 0.02971 0.03210 0.03681 0.03785 0.04342 0.04573 0.04930 0.05299 0.05813 0.06209 0.06455 0.07063 0.07309 0.07680 0.08401 0.08833 0.10133 0.10571 0.11049 0.11305 0.11924 0.12257 0.13122 0.14092 0.15314 0.15976 0.16044 0.16113 0.16450 0.17295 0.18182 0.22778 0.27149 0.30118 0.33719 0.38577 0.41108 0.42655 0.43746 0.45157 0.47081 0.49242 0.53370 0.53955 0.54337 0.54532 0.54562 0.54605 0.54929 0.59078 0.72024 1.05492 -7.61820456e-09 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 2.71136 2.65088 2.73562 2.71672 3.14449 2.90498 1.82462 1.93642 1.87449 1.82958 1.82759 1.82628 1.83659 2.06232 1.92251 1.92304 2.96200 2.58126 2.97743 1.82746 1.84405 1.83613 1.90122 1.86754 1.88748 1.87723 1.98141 1.94536 2.01857 2.04429 1.96066 1.94895 1.87969 1.83345 1.91138 1.90323 1.83811 1.89721 1.93447 1.83434 1.93160 1.93809 1.84984 1.80996 1.95851 1.84045 1.73961 3.03568 2.86149 3.12929 3.04109 2.97771 3.14507 3.10828 3.13900 3.05275 3.09479 -1.18315 0.85733 3.03982 -0.87523 3.11762 -2.98709 1.00576 1.17296 -1.11737 -1.42128 0.56359 2.26286 0.25060 -1.72868 2.54225 -2.04033 -0.06681 -0.03361 1.93992 -2.63405 1.61806 -0.64163 -2.67271 -1.81648 0.09922 2.46874 -1.89875 -0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00017 -0.00019 0.00046 -0.00052 -0.00473 -0.00223 0.00003 0.00041 0.00050 -0.00011 -0.00005 -0.00008 0.00003 -0.00316 0.00007 -0.00023 -0.00092 0.00625 0.00113 -0.00005 -0.00018 -0.00005 0.00001 -0.00037 0.00038 -0.00018 0.00014 -0.00002 0.00054 0.00128 0.00027 0.00177 0.00041 0.00025 -0.00013 0.00052 -0.00016 -0.00053 0.00051 0.00000 0.00065 0.00007 -0.00033 -0.00069 0.00075 0.00004 -0.00065 -0.00038 0.00038 0.00039 -0.00032 0.00001 0.00021 -0.00061 0.00051 -0.00016 0.00003 -0.00099 -0.00126 -0.00122 0.00171 -0.00252 0.00133 -0.00289 0.00148 -0.00274 -0.00078 -0.00042 -0.00136 -0.00083 0.00207 0.00260 0.00157 0.00079 0.00209 0.00131 0.00139 0.00075 0.00121 0.00057 0.00101 0.00092 0.00069 0.00060 0.00015 0.00018 -0.00050 0.00054 0.00504 0.00198 -0.00002 -0.00036 -0.00053 0.00011 0.00005 0.00007 -0.00003 0.00337 -0.00007 0.00016 0.00084 -0.00667 -0.00078 0.00005 0.00018 0.00004 -0.00001 0.00039 -0.00039 0.00019 -0.00016 0.00002 -0.00044 -0.00121 -0.00032 -0.00153 -0.00042 -0.00029 0.00013 -0.00049 0.00016 0.00048 -0.00041 -0.00000 -0.00055 -0.00016 0.00035 0.00078 -0.00062 -0.00003 0.00061 0.00041 -0.00059 -0.00036 0.00042 0.00004 -0.00036 0.00060 -0.00054 0.00025 0.00006 0.00092 0.00120 0.00114 -0.00154 0.00229 -0.00116 0.00267 -0.00130 0.00253 0.00080 0.00036 0.00111 0.00064 -0.00202 -0.00249 -0.00151 -0.00068 -0.00205 -0.00122 -0.00140 -0.00088 -0.00122 -0.00070 -0.00099 -0.00086 -0.00071 -0.00058 -0.00002 -0.00001 -0.00003 0.00002 0.00030 -0.00025 0.00000 0.00005 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00021 0.00001 -0.00007 -0.00008 -0.00041 0.00034 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00010 0.00007 -0.00004 0.00024 -0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00005 0.00010 -0.00000 0.00010 -0.00008 0.00002 0.00009 0.00013 0.00001 -0.00004 0.00003 -0.00021 0.00003 0.00010 0.00005 -0.00015 -0.00001 -0.00004 0.00009 0.00009 -0.00007 -0.00006 -0.00008 0.00016 -0.00023 0.00017 -0.00022 0.00018 -0.00021 0.00002 -0.00006 -0.00025 -0.00018 0.00005 0.00011 0.00007 0.00011 0.00004 0.00008 -0.00002 -0.00013 -0.00002 -0.00012 0.00003 0.00006 -0.00002 0.00002 2.71134 2.65086 2.73559 2.71674 3.14479 2.90473 1.82463 1.93647 1.87445 1.82958 1.82758 1.82627 1.83659 2.06253 1.92252 1.92296 2.96192 2.58084 2.97777 1.82746 1.84405 1.83611 1.90123 1.86756 1.88747 1.87724 1.98139 1.94537 2.01867 2.04436 1.96062 1.94919 1.87967 1.83341 1.91139 1.90327 1.83811 1.89716 1.93457 1.83433 1.93170 1.93801 1.84985 1.81005 1.95864 1.84046 1.73956 3.03571 2.86129 3.12932 3.04119 2.97776 3.14492 3.10827 3.13896 3.05284 3.09488 -1.18322 0.85727 3.03974 -0.87507 3.11740 -2.98692 1.00555 1.17314 -1.11758 -1.42126 0.56353 2.26261 0.25042 -1.72863 2.54236 -2.04027 -0.06669 -0.03357 1.94001 -2.63407 1.61793 -0.64165 -2.67283 -1.81645 0.09928 2.46873 -1.89873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.000857 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.712094e-09 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 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4348 1.4028 1.4476 1.4376 1.664 1.5373 0.9655 1.0247 0.9919 0.9682 0.9671 0.9664 0.9719 1.0913 1.0173 1.0176 1.5674 1.3659 1.5756 0.9671 0.9758 0.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 14 18 18 15 20 20 16 22 22 108.9321 107.0024 108.1444 107.5575 113.5265 111.4611 115.6553 117.1295 112.3375 111.6666 107.6982 105.0491 109.5142 109.0471 105.3161 108.7022 110.8372 105.0997 110.6724 111.0444 105.9878 103.7029 112.2144 105.4501 99.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 13 11 13 5 4 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 20 3 1 1 22 20 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.9316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.9516 179.2949 174.2417 170.6102 180.1992 178.0911 179.8514 174.9095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -67.7893 49.1214 174.1688 -50.1471 178.6267 -171.1479 57.6259 67.2057 -64.0205 -81.4332 32.2911 129.6522 14.3582 -99.0458 145.6602 -116.9025 -3.8276 -1.9255 111.1494 -150.92 92.708 -36.7629 -153.1349 -104.0765 5.6848 141.4485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0197423287 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:.7569,.3319,-.4668;.285,-.0867,.7797;2.0357,.8697,-.3382;.8619,-.8362,-1.3083;-.1836,1.276,-1.0258;-1.6634,1.2321,-.8059;2.0134,-1.8742,-.9358;3.488,-1.336,2.0016;-4.1067,3.441,.8038;-3.1182,-1.367,.8742;2.7284,-2.4657,-.5712;3.5601,-2.194,-.9911;-2.67,1.1944,-.6006;-2.9695,2.1172,-.2806;2.796,-2.2541,.5029;-2.7871,.5147,.1557;-3.4036,3.5214,.1488;-3.8215,3.952,-.6061;2.8077,-1.9982,1.8179;1.9697,-1.5626,2.0289;-2.8345,-.5337,1.2684;-1.9041,-.6728,1.4846;.0525,1.5893,-1.9057; 0.000000 1.397024 0.000000 1.393223 2.286718 0.000000 1.443459 2.292202 2.286717 0.000000 1.445110 2.310026 2.358668 2.373674 0.000000 2.604398 2.837116 3.746084 3.302553 1.496636 0.000000 2.581773 3.020781 2.808288 1.594442 3.841722 4.814988 0.000000 4.041500 3.648683 3.528226 4.254597 5.428453 6.404146 3.330457 0.000000 5.910656 5.633142 6.756131 6.887840 4.839980 3.666150 8.290535 9.051721 0.000000 4.438576 3.637268 5.747605 4.570119 4.382611 3.419719 5.464981 6.701719 4.909040 0.000000 3.424111 3.668082 3.414538 2.585104 4.763120 5.745988 0.997044 2.910706 9.137775 6.121996 0.000000 3.809657 4.278223 3.483761 3.037286 5.104734 6.249600 1.580473 3.114094 9.682786 6.983092 0.970564 0.000000 3.536273 3.504002 4.724159 4.134982 2.523783 1.028042 5.609130 7.148025 3.013923 2.989409 6.522257 7.102706 0.000000 4.136182 4.070982 5.158652 4.945516 3.004015 1.662966 6.417906 7.670176 2.054655 3.673571 7.318043 7.856712 1.021603 0.000000 3.433078 3.328610 3.323166 3.005356 4.865917 5.809711 1.681283 1.888792 8.953930 5.991910 1.096840 1.679172 6.556465 7.277611 0.000000 3.602928 3.192016 4.861020 4.157337 2.958676 1.643815 5.472018 6.797739 3.274806 2.041259 6.311299 6.995747 1.023521 1.670766 6.241703 0.000000 5.278422 5.198283 6.070835 6.269454 4.097529 3.030009 7.722207 8.632566 0.964324 4.950143 8.600333 9.080729 2.552381 1.531195 8.480427 3.069217 0.000000 5.838306 5.924029 6.624130 6.734489 4.535522 3.477823 8.252179 9.390985 1.526520 5.565689 9.170010 9.613021 2.988328 2.048943 9.139850 3.669418 0.964260 0.000000 3.854247 3.331060 3.670018 3.861322 5.268308 6.108153 2.868605 0.966898 8.855660 6.033700 2.435667 2.914606 6.785780 7.397046 1.339675 6.354539 8.475413 9.231815 0.000000 3.359866 2.564596 3.394556 3.590544 4.693143 5.389384 2.981299 1.535285 7.966158 5.220958 2.855105 3.471116 6.003480 6.578011 1.868044 5.518310 7.632457 8.419696 0.967755 0.000000 4.081472 3.189017 5.316875 4.515976 3.945326 2.965185 5.491531 6.415179 4.199104 0.964494 6.169475 6.982369 2.550777 3.073235 5.937057 1.529575 4.245139 4.960731 5.855027 4.971656 0.000000 3.449417 2.373323 4.606924 3.934143 3.613870 2.988797 4.758970 5.457254 4.715761 1.525877 5.375929 6.188792 2.901869 3.469145 5.055248 1.988947 4.650202 5.425468 4.906044 4.011809 0.965223 0.000000 2.036545 3.173992 2.628328 2.625796 0.963430 2.069172 4.096517 5.968795 5.298123 5.149861 5.038299 5.239594 3.044905 3.471685 5.300948 3.669850 4.460848 4.720121 5.858865 5.393613 4.787181 4.521031 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:-.5148,-.7857,.0431;-.3962,.5009,.5743;-1.2809,-1.584,.8899;-1.2253,-.6772,-1.2086;.8095,-1.3231,-.171;2.0061,-.5074,-.5487;-2.7711,-.2979,-1.1131;-3.7896,.6805,1.9031;5.2124,.2753,1.0475;1.7124,2.8231,-1.2671;-3.7056,-.0064,-.9242;-4.2312,-.8119,-.7942;2.8141,.0892,-.7683;3.5662,-.131,-.113;-3.6784,.5473,.0223;2.5085,1.0558,-.627;4.6947,-.5136,.8487;5.3055,-1.0949,.3809;-3.5879,1.258,1.1543;-2.6565,1.4966,1.2649;1.9283,2.4532,-.4029;1.0717,2.277,.0055;.8162,-2.2,-.5699; 1.3833881 0.3876291 0.3531957 -24.65627 -24.64543 -24.64194 -19.20203 -19.17432 -19.17291 -19.15428 -19.15379 -19.12662 -6.85593 -1.20729 -1.16403 -1.15831 -1.10404 -1.08074 -1.06096 -1.04474 -1.03855 -1.01288 -0.60322 -0.59477 -0.58037 -0.57922 -0.57255 -0.56988 -0.55447 -0.55400 -0.53523 -0.50854 -0.50239 -0.45761 -0.44974 -0.43496 -0.42631 -0.42209 -0.42080 -0.41674 -0.39992 -0.39590 -0.38922 -0.37453 -0.36621 -0.36392 -0.35531 -0.34713 -0.32892 -0.01088 0.00834 0.01886 0.03005 0.04279 0.06617 0.08400 0.09171 0.10844 0.10910 0.11764 0.12850 0.13081 0.13557 0.14025 0.15082 0.15316 0.15657 0.16238 0.16367 0.17224 0.17685 0.18591 0.19574 0.19921 0.21311 0.21508 0.22069 0.22234 0.22300 0.23789 0.24182 0.25442 0.26182 0.26586 0.27706 0.27897 0.28133 0.28764 0.29643 0.29770 0.31116 0.32402 0.33407 0.34353 0.34739 0.35412 0.37347 0.38809 0.39019 0.41156 0.43021 0.43933 0.44880 0.46992 0.48120 0.48532 0.49281 0.50283 0.50627 0.51450 0.52095 0.53296 0.54007 0.54868 0.56450 0.58319 0.59604 0.60806 0.62431 0.63580 0.65625 0.66922 0.75873 0.87237 0.90642 0.92030 0.92845 0.93524 0.94656 0.95503 0.96851 0.98138 0.99092 0.99464 0.99895 1.01264 1.03191 1.04282 1.05671 1.08306 1.09549 1.10434 1.12007 1.16887 1.18775 1.20890 1.23366 1.25096 1.26671 1.28263 1.29669 1.31517 1.32972 1.33708 1.35690 1.36002 1.36798 1.39011 1.39640 1.41087 1.42076 1.42329 1.44001 1.44568 1.46052 1.46296 1.47162 1.49161 1.51093 1.53785 1.54804 1.57501 1.59537 1.60820 1.62939 1.64588 1.66479 1.68136 1.70524 1.72698 1.77826 1.78314 1.81004 1.85390 1.88195 1.91352 1.92266 1.94884 1.96516 1.96990 1.99104 2.02632 2.03654 2.04285 2.07530 2.10781 2.11583 2.18590 2.20712 2.26620 2.26891 2.31281 2.33471 2.35955 2.42217 2.47622 2.55925 2.58541 2.59906 2.60017 2.61695 2.62249 2.63668 2.69648 2.70138 2.76997 2.78775 2.82513 2.83232 3.08923 3.10394 3.11652 3.12662 3.13806 3.15412 3.16915 3.22877 3.22933 3.24724 3.26086 3.27173 3.29160 3.29300 3.29652 3.31523 3.46192 3.49140 3.52680 3.63101 3.65278 3.70744 3.75079 3.77406 3.79347 3.80033 3.83017 3.83147 3.83849 3.84722 3.85776 3.86629 3.86922 3.87337 3.88718 3.91371 3.92079 3.97118 4.02744 4.09544 4.23140 4.25172 4.38225 4.64412 4.66688 4.93613 4.95308 4.96177 5.01460 5.08847 5.11024 5.27774 5.32657 5.35757 5.39463 5.54517 5.56424 5.58494 5.59375 5.61550 5.76315 5.79580 5.83173 6.28316 6.30491 6.37867 6.40903 6.43160 6.48069 6.52908 6.57345 6.61701 14.56313 49.83311 49.83765 49.86599 49.86902 49.90573 49.93436 66.82963 66.84223 66.84461 1-A. 0.7430 2.0874 -1.0323 2.4444 32.4363 -48.9772 -56.6410 2.7085 -6.8616 3.4907 56.8303 -24.5832 -32.2471 2.7085 -6.8616 3.4907 120.0896 2.1866 10.9903 16.7232 -47.4537 31.5898 -21.8180 16.9989 -26.7521 -11.0259 -298.4776 -499.3681 -264.7375 95.8723 45.8421 -15.6930 -22.9010 -61.3886 2.4981 -485.9880 -416.7106 -116.6634 60.1524 -18.8690 23.8614 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:.86,.4919,-.5908;.5063,.2496,.7784;2.2225,.8186,-.6579;.6742,-.7546,-1.303;-.003,1.5226,-1.1005;-1.5137,1.3455,-.8778;1.7273,-1.9784,-.9001;2.9942,-1.4044,2.2324;-4.2501,3.0469,1.0012;-2.3551,-1.5649,.8372;2.3068,-2.6114,-.4027;3.2021,-2.5476,-.7756;-2.4952,1.1524,-.6553;-2.9125,1.9846,-.245;2.3126,-2.243,.6245;-2.4717,.4182,.0489;-3.5377,3.275,.3881;-3.9557,3.8209,-.2919;2.1511,-1.72,1.876;1.608,-.9234,1.7253;-2.172,-.6688,1.1494;-1.2035,-.6006,1.1868;.198,1.7494,-2.0172; 0.000000 1.434791 0.000000 1.402783 2.309212 0.000000 1.447630 2.317102 2.299698 0.000000 1.437626 2.325961 2.375832 2.384379 0.000000 2.538785 2.832749 3.779637 3.062395 1.537250 0.000000 2.636351 3.045037 2.850834 1.663991 3.910344 4.642487 0.000000 4.015146 3.322591 3.727102 4.278227 5.353378 6.128350 3.427343 0.000000 5.930833 5.522406 7.043607 6.633933 4.977740 3.730014 8.037205 8.591228 0.000000 4.075165 3.388755 5.373260 3.796564 4.338187 3.481385 4.455900 5.530557 4.988662 0.000000 3.429208 3.580879 3.440545 2.631255 4.786650 5.520811 0.991935 2.978764 8.773834 4.936234 0.000000 3.841680 4.184128 3.507844 3.143757 5.190836 6.116018 1.585761 3.224553 9.486304 5.869358 0.971883 0.000000 3.420149 3.446602 4.729502 3.755171 2.558508 1.024710 5.262215 6.708862 3.067964 3.103435 6.106504 6.794379 0.000000 4.071750 3.968061 5.281898 4.635416 3.067603 1.662963 6.136927 7.246510 2.114371 3.752537 6.956266 7.629596 1.017348 0.000000 3.326767 3.082218 3.320644 2.935150 4.745297 5.456708 1.654417 1.937248 8.437668 4.721537 1.091333 1.686464 6.023454 6.777254 0.000000 3.393333 3.070619 4.764005 3.619362 2.938553 1.623723 4.927007 6.161565 3.313524 2.137248 5.675971 6.455040 1.017627 1.653628 5.504824 0.000000 5.295588 5.065442 6.348877 6.069411 4.216736 3.069546 7.548328 8.243998 0.967116 5.002514 8.332680 8.982295 2.584722 1.567422 8.045547 3.068016 0.000000 5.861897 5.814502 6.878808 6.587360 4.643225 3.526187 8.142311 9.054089 1.535502 5.730948 8.978060 9.592986 3.063604 2.112396 8.769421 3.727820 0.967051 0.000000 3.555949 2.790987 3.587545 3.635792 4.900412 5.514687 2.820084 0.968174 8.028922 4.626993 2.451821 2.969881 6.020457 6.622912 1.365942 5.411108 7.715313 8.526081 0.000000 2.815484 1.867177 3.015294 3.173434 4.069787 4.655017 2.831883 1.552432 7.113683 4.111735 2.804652 3.381315 5.178022 5.724813 1.857295 4.610169 6.774405 7.584975 0.975829 0.000000 3.683578 2.855585 4.979066 3.757986 3.816914 2.932678 4.595607 5.329474 4.259930 0.966426 5.122763 6.009679 2.584243 3.087680 4.781793 1.575587 4.242459 5.041472 4.508007 3.832072 0.000000 2.934526 1.952675 4.141849 3.122235 3.343753 2.854162 3.852603 4.399969 4.756092 1.542194 4.346516 5.201034 2.852146 3.413842 3.921323 1.985186 4.594200 5.413936 3.602959 2.880723 0.971637 0.000000 2.013499 3.187494 2.610143 2.647121 0.965549 2.095576 4.181307 5.985366 5.529878 5.064737 5.105935 5.388031 3.076454 3.587633 5.233584 3.628848 4.697724 4.951849 5.568548 4.810245 4.636019 4.213392 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:-.4966,-.9823,.1128;-.3869,.2538,.8329;-1.4074,-1.8169,.7774;-1.0579,-.6684,-1.1841;.8192,-1.549,-.0068;1.9337,-.629,-.5309;-2.6381,-.1469,-1.1781;-3.4084,1.1149,1.9141;5.099,.8808,.7398;.867,2.6031,-1.2629;-3.4911,.306,-.9516;-4.1695,-.3809,-.8393;2.6101,.0674,-.859;3.4251,.0512,-.2503;-3.3063,.7958,.006;2.143,.9655,-.7551;4.6711,.0144,.6999;5.3468,-.5845,.3538;-2.9011,1.4236,1.1494;-1.9907,1.0981,1.2817;1.2355,2.2184,-.4566;.4898,1.7785,-.0155;.8126,-2.3983,-.4661; 1.3436130 0.4449429 0.3978542 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= 303 303 303 303 303 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= 2.28D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 2.92302257e-01 8.21260917e-01 -4.06130256e-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 -0.006623276 0.004195268 -0.003093499 -0.003906952 -0.003314318 0.009056575 0.009590335 0.003069813 0.000457627 -0.000129753 -0.005021246 -0.005273548 -0.000965468 0.001693039 -0.000548913 0.000578446 -0.000173924 0.000663867 0.000766174 -0.001041739 0.000743000 0.002175432 0.000852388 0.000600862 -0.001789442 -0.000003878 0.002821637 -0.001852696 -0.002713885 -0.000606214 -0.000567073 0.000307174 -0.001493514 0.001028382 -0.000468894 -0.000608680 -0.000820381 -0.000418305 -0.000085863 0.000381715 -0.002268056 -0.000501856 -0.000038424 -0.000526915 -0.001851349 -0.000161623 0.002012767 -0.001942861 0.001337980 0.000576845 0.000454532 -0.000795590 0.002045496 -0.002528232 -0.000017094 -0.000616393 0.001907105 -0.002703019 0.001283480 0.000515544 -0.001454354 0.000572672 0.001059964 0.004558982 0.000152035 0.001142684 0.001407699 -0.000193426 -0.000888868 0.009590335 0.002544528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015784324631 -784.015790912276 -0.000006587645 -784.015790760212 0.000000152065 -784.015791178085 -0.000000417873 -784.015791179580 -0.000000001495 -784.015791179942 -0.000000000362 -784.015791179967 -0.000000000025 -784.015791180 7 7.814010990111e+02 -3.194320979545e+03 9.546337761150e+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) PT12139.900S Wed Jun 28 14:53:04 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 1.015413 -0.459020 -0.445727 -0.469751 -0.834457 0.553862 0.392961 0.336658 0.338268 0.331388 -0.546472 0.369675 -0.739149 0.534621 0.580612 0.513893 -0.638322 0.340146 -0.572076 0.346049 -0.624633 0.343729 0.332332 1.00000 -24.66076 -24.65788 -24.64634 -19.20764 -19.18235 -19.16656 -19.15296 -19.14832 -19.13229 -6.86622 -1.20963 -1.16907 -1.16161 -1.10757 -1.08714 -1.05309 -1.03956 -1.03421 -1.01866 -0.60748 -0.59516 -0.58599 -0.58424 -0.57671 -0.56470 -0.55265 -0.55191 -0.53614 -0.50961 -0.50628 -0.45580 -0.45046 -0.43788 -0.43223 -0.42533 -0.41799 -0.41701 -0.40417 -0.40143 -0.39501 -0.38090 -0.37024 -0.36217 -0.35354 -0.34480 -0.33407 -0.01044 0.01056 0.02019 0.03030 0.04301 0.07146 0.08295 0.09501 0.10451 0.10847 0.11805 0.12718 0.13534 0.13622 0.14111 0.14953 0.15301 0.15821 0.16699 0.17120 0.17547 0.17785 0.18990 0.19588 0.20397 0.20963 0.21631 0.22456 0.22929 0.23551 0.23857 0.24868 0.25441 0.25757 0.26630 0.27019 0.27342 0.28310 0.28448 0.29014 0.29948 0.31282 0.32186 0.32790 0.34088 0.34374 0.35377 0.36978 0.38709 0.39569 0.40943 0.43250 0.45849 0.46403 0.47574 0.47841 0.48876 0.49456 0.50168 0.50273 0.51609 0.52089 0.52385 0.53670 0.54114 0.54985 0.56488 0.60620 0.62334 0.62946 0.64588 0.66084 0.66760 0.75417 0.87555 0.91359 0.91928 0.93297 0.94010 0.95937 0.96634 0.97441 0.98045 0.99513 1.00848 1.01051 1.02162 1.03979 1.04577 1.07193 1.08232 1.09135 1.10966 1.14925 1.15765 1.19174 1.21726 1.22437 1.24516 1.25161 1.27478 1.30477 1.31224 1.31944 1.33444 1.34380 1.36270 1.37119 1.37865 1.38654 1.40628 1.41478 1.43174 1.43773 1.44368 1.45403 1.45712 1.48270 1.49243 1.49380 1.54424 1.57016 1.57569 1.58183 1.60088 1.62094 1.63455 1.65098 1.69225 1.72587 1.74356 1.77363 1.77712 1.81595 1.84582 1.87522 1.91326 1.91836 1.96329 1.98053 1.98592 2.00950 2.03430 2.05784 2.07063 2.08553 2.14471 2.16980 2.18651 2.20729 2.24781 2.25987 2.29155 2.36950 2.38364 2.39779 2.49442 2.55917 2.57431 2.59994 2.60707 2.62386 2.65056 2.66813 2.68760 2.70959 2.75617 2.78335 2.81185 2.81857 3.09393 3.09846 3.11038 3.12049 3.13170 3.16024 3.18470 3.19936 3.21252 3.24185 3.25878 3.26775 3.28666 3.29761 3.31628 3.32126 3.46673 3.48281 3.52014 3.63754 3.66579 3.69533 3.75848 3.77141 3.79715 3.80559 3.82577 3.83031 3.83596 3.84876 3.85370 3.86309 3.86448 3.87037 3.88176 3.90823 3.91009 3.94878 3.97275 4.08211 4.20074 4.22153 4.35231 4.63787 4.64986 4.94465 4.95386 4.96909 5.02267 5.09317 5.10661 5.28594 5.32165 5.36260 5.37549 5.53253 5.58162 5.58204 5.60563 5.60861 5.70695 5.74379 5.77665 6.29045 6.32526 6.37747 6.42240 6.43825 6.50720 6.58055 6.59556 6.61282 14.52909 49.82237 49.83201 49.86664 49.86976 49.89551 49.93729 66.82103 66.83863 66.84257 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 0.964348 -0.469926 -0.419173 -0.466616 -0.756664 0.511409 0.383723 0.346819 0.339588 0.331223 -0.498271 0.371314 -0.690387 0.541926 0.567906 0.500921 -0.652047 0.342851 -0.622022 0.350767 -0.649115 0.342725 0.328700 1.00000 5.25901267e-02 8.90672505e-01 -8.50694952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1337 2.2639 -2.1623 3.1334 30.5333 -55.0785 -57.1552 0.3753 -5.4904 3.6698 57.7668 -27.8451 -29.9217 0.3753 -5.4904 3.6698 102.8335 -9.6893 9.2699 24.5223 -0.7083 14.0880 -28.7921 15.4287 -24.2815 -10.5823 54.7254 -553.9183 -266.8128 108.2518 10.3740 -11.9892 -13.7543 -53.9185 5.8930 -427.1701 -379.4926 -123.7269 78.2668 -1.2205 1.3804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0157912 3.414E-9 1.888E-5 22.6737949,-4.0625471,-18.6112478,-30.8232762,3.0278838,-3.2337578 C01 [X(B1F3H13O6)] -0.7640404 -0.9674341 -0.0076589 -0.000014395 0.000000751 0.000041782 0.000002159 -0.000009345 -0.000012712 0.000017368 0.000011921 0.000043294 0.000017106 0.000028446 0.000002485 0.000003215 0.000014890 0.000025156 0.000022869 0.000012130 -0.000004209 0.000019945 0.000004904 -0.000002648 -0.000031670 -0.000032073 0.000020746 -0.000008373 -0.000009027 -0.000013327 -0.000010329 -0.000005465 -0.000049307 0.000003972 0.000007000 -0.000010467 0.000008052 0.000009703 0.000006864 0.000013394 0.000015483 -0.000011562 -0.000002239 0.000005972 -0.000004453 -0.000014023 0.000000588 0.000007121 0.000002392 0.000015585 -0.000028044 -0.000004453 -0.000008260 -0.000000647 0.000008814 0.000006980 0.000007688 -0.000020528 -0.000032971 0.000008219 -0.000020544 -0.000024950 0.000004425 -0.000009056 -0.000024736 -0.000037401 -0.000021384 -0.000016988 -0.000021754 0.000037707 0.000029465 0.000028750 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:.86,.4919,-.5908;.5063,.2496,.7784;2.2225,.8186,-.6579;.6742,-.7546,-1.303;-.003,1.5226,-1.1005;-1.5137,1.3455,-.8778;1.7273,-1.9784,-.9001;2.9942,-1.4044,2.2324;-4.2501,3.0469,1.0012;-2.3551,-1.5649,.8372;2.3068,-2.6114,-.4027;3.2021,-2.5476,-.7756;-2.4952,1.1524,-.6553;-2.9125,1.9846,-.245;2.3126,-2.243,.6245;-2.4717,.4182,.0489;-3.5377,3.275,.3881;-3.9557,3.8209,-.2919;2.1511,-1.72,1.876;1.608,-.9234,1.7253;-2.172,-.6688,1.1494;-1.2035,-.6006,1.1868;.198,1.7494,-2.0172; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF96 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:.86,.4919,-.5908;.5063,.2496,.7784;2.2225,.8186,-.6579;.6742,-.7546,-1.303;-.003,1.5226,-1.1005;-1.5137,1.3455,-.8778;1.7273,-1.9784,-.9001;2.9942,-1.4044,2.2324;-4.2501,3.0469,1.0012;-2.3551,-1.5649,.8372;2.3068,-2.6114,-.4027;3.2021,-2.5476,-.7756;-2.4952,1.1524,-.6553;-2.9125,1.9846,-.245;2.3126,-2.243,.6245;-2.4717,.4182,.0489;-3.5377,3.275,.3881;-3.9557,3.8209,-.2919;2.1511,-1.72,1.876;1.608,-.9234,1.7253;-2.172,-.6688,1.1494;-1.2035,-.6006,1.1868;.198,1.7494,-2.0172; Optimization basicity/ CONF96 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/CONF96/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 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4348 1.4028 1.4476 1.4376 1.664 1.5373 0.9655 1.0247 0.9919 0.9682 0.9671 0.9664 0.9719 1.0913 1.0173 1.0176 1.5674 1.3659 1.5756 0.9671 0.9758 0.9716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 14 18 18 15 20 20 16 22 22 108.9321 107.0024 108.1444 107.5575 113.5265 111.4611 115.6553 117.1295 112.3375 111.6666 107.6982 105.0491 109.5142 109.0471 105.3161 108.7022 110.8372 105.0997 110.6724 111.0444 105.9878 103.7029 112.2144 105.4501 99.6721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 13 11 13 5 4 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 20 3 1 1 22 20 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.9516 179.2949 174.2417 170.6102 180.1992 178.0911 179.8514 174.9095 177.3184 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -67.7893 49.1214 174.1688 -50.1471 178.6267 -171.1479 57.6259 67.2057 -64.0205 -81.4332 32.2911 129.6522 14.3582 -99.0458 145.6602 -116.9025 -3.8276 -1.9255 111.1494 -150.92 92.708 -36.7629 -153.1349 -104.0765 5.6848 141.4485 -108.7901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00105 0.00164 0.00202 0.00324 0.00482 0.00532 0.00781 0.00948 0.01352 0.01417 0.01577 0.01718 0.01733 0.01797 0.02018 0.02659 0.02726 0.02787 0.02888 0.03113 0.03314 0.03474 0.03530 0.03851 0.03928 0.04629 0.05284 0.05570 0.05815 0.06567 0.06870 0.07361 0.07603 0.08327 0.08457 0.08662 0.08845 0.09100 0.10230 0.11341 0.13928 0.17205 0.19909 0.23817 0.25458 0.28555 0.30305 0.34923 0.37072 0.38350 0.38814 0.42944 0.47566 0.49686 0.50569 0.51792 0.52039 0.52238 0.52295 0.52753 0.58615 0.92237 Angle between quadratic step and forces= 65.28 degrees. 1 2 0.00037044 0.00000014 0.00000008 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 2.71136 2.65088 2.73562 2.71672 3.14449 2.90498 1.82462 1.93642 1.87449 1.82958 1.82759 1.82628 1.83659 2.06232 1.92251 1.92304 2.96200 2.58126 2.97743 1.82746 1.84405 1.83613 1.90122 1.86754 1.88748 1.87723 1.98141 1.94536 2.01857 2.04429 1.96066 1.94895 1.87969 1.83345 1.91138 1.90323 1.83811 1.89721 1.93447 1.83434 1.93160 1.93809 1.84984 1.80996 1.95851 1.84045 1.73961 3.03568 2.86149 3.12929 3.04109 2.97771 3.14507 3.10828 3.13900 3.05275 3.09479 -1.18315 0.85733 3.03982 -0.87523 3.11762 -2.98709 1.00576 1.17296 -1.11737 -1.42128 0.56359 2.26286 0.25060 -1.72868 2.54225 -2.04033 -0.06681 -0.03361 1.93992 -2.63405 1.61806 -0.64163 -2.67271 -1.81648 0.09922 2.46874 -1.89875 -0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00008 -0.00008 0.00004 0.00073 -0.00052 0.00000 0.00010 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00037 0.00003 -0.00011 -0.00024 -0.00074 0.00050 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00005 0.00000 -0.00010 0.00001 0.00010 0.00016 -0.00006 0.00045 -0.00003 -0.00000 0.00005 0.00017 0.00004 -0.00005 0.00006 0.00001 0.00019 -0.00003 0.00001 -0.00006 0.00013 0.00001 0.00006 -0.00010 -0.00036 0.00002 0.00019 0.00015 -0.00007 -0.00003 0.00014 0.00008 0.00015 0.00004 0.00005 -0.00006 0.00022 -0.00054 0.00026 -0.00051 0.00032 -0.00045 0.00001 -0.00003 -0.00024 -0.00024 0.00029 0.00029 -0.00006 -0.00006 -0.00004 -0.00005 -0.00058 -0.00075 -0.00049 -0.00066 -0.00006 0.00003 -0.00032 -0.00022 -0.00014 0.00008 -0.00008 0.00004 0.00073 -0.00052 0.00000 0.00010 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 0.00037 0.00003 -0.00011 -0.00024 -0.00074 0.00050 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00005 0.00000 -0.00010 0.00001 0.00010 0.00016 -0.00006 0.00045 -0.00003 -0.00000 0.00005 0.00017 0.00004 -0.00005 0.00006 0.00001 0.00019 -0.00003 0.00001 -0.00006 0.00013 0.00001 0.00006 -0.00010 -0.00036 0.00002 0.00019 0.00015 -0.00007 -0.00003 0.00014 0.00008 0.00015 0.00004 0.00005 -0.00006 0.00022 -0.00054 0.00026 -0.00051 0.00032 -0.00045 0.00001 -0.00003 -0.00024 -0.00024 0.00029 0.00029 -0.00006 -0.00006 -0.00004 -0.00005 -0.00058 -0.00075 -0.00049 -0.00066 -0.00006 0.00003 -0.00032 -0.00022 2.71123 2.65095 2.73554 2.71676 3.14521 2.90446 1.82463 1.93652 1.87440 1.82959 1.82758 1.82627 1.83658 2.06269 1.92254 1.92292 2.96176 2.58052 2.97793 1.82746 1.84407 1.83610 1.90122 1.86759 1.88753 1.87723 1.98132 1.94538 2.01867 2.04445 1.96060 1.94940 1.87966 1.83345 1.91143 1.90340 1.83815 1.89716 1.93454 1.83435 1.93179 1.93806 1.84984 1.80990 1.95864 1.84046 1.73967 3.03558 2.86113 3.12931 3.04128 2.97786 3.14500 3.10825 3.13914 3.05283 3.09494 -1.18311 0.85738 3.03976 -0.87501 3.11708 -2.98684 1.00525 1.17328 -1.11782 -1.42126 0.56355 2.26262 0.25035 -1.72838 2.54254 -2.04039 -0.06687 -0.03365 1.93988 -2.63463 1.61731 -0.64212 -2.67337 -1.81654 0.09925 2.46842 -1.89897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.000991 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.181928e-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 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4348 1.4028 1.4476 1.4376 1.664 1.5373 0.9655 1.0247 0.9919 0.9682 0.9671 0.9664 0.9719 1.0913 1.0173 1.0176 1.5674 1.3659 1.5756 0.9671 0.9758 0.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 14 18 18 15 20 20 16 22 22 108.9321 107.0024 108.1444 107.5575 113.5265 111.4611 115.6553 117.1295 112.3375 111.6666 107.6982 105.0491 109.5142 109.0471 105.3161 108.7022 110.8372 105.0997 110.6724 111.0444 105.9878 103.7029 112.2144 105.4501 99.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 13 11 13 5 4 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 20 3 1 1 22 20 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.9316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.9516 179.2949 174.2417 170.6102 180.1992 178.0911 179.8514 174.9095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -67.7893 49.1214 174.1688 -50.1471 178.6267 -171.1479 57.6259 67.2057 -64.0205 -81.4332 32.2911 129.6522 14.3582 -99.0458 145.6602 -116.9025 -3.8276 -1.9255 111.1494 -150.92 92.708 -36.7629 -153.1349 -104.0765 5.6848 141.4485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 674.2797761988 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) -0.0211512180 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434791 0.000000 1.402783 2.309212 0.000000 1.447630 2.317102 2.299698 0.000000 1.437626 2.325961 2.375832 2.384379 0.000000 2.538785 2.832749 3.779637 3.062395 1.537250 0.000000 2.636351 3.045037 2.850834 1.663991 3.910344 4.642487 0.000000 4.015146 3.322591 3.727102 4.278227 5.353378 6.128350 3.427343 0.000000 5.930833 5.522406 7.043607 6.633933 4.977740 3.730014 8.037205 8.591228 0.000000 4.075165 3.388755 5.373260 3.796564 4.338187 3.481385 4.455900 5.530557 4.988662 0.000000 3.429208 3.580879 3.440545 2.631255 4.786650 5.520811 0.991935 2.978764 8.773834 4.936234 0.000000 3.841680 4.184128 3.507844 3.143757 5.190836 6.116018 1.585761 3.224553 9.486304 5.869358 0.971883 0.000000 3.420149 3.446602 4.729502 3.755171 2.558508 1.024710 5.262215 6.708862 3.067964 3.103435 6.106504 6.794379 0.000000 4.071750 3.968061 5.281898 4.635416 3.067603 1.662963 6.136927 7.246510 2.114371 3.752537 6.956266 7.629596 1.017348 0.000000 3.326767 3.082218 3.320644 2.935150 4.745297 5.456708 1.654417 1.937248 8.437668 4.721537 1.091333 1.686464 6.023454 6.777254 0.000000 3.393333 3.070619 4.764005 3.619362 2.938553 1.623723 4.927007 6.161565 3.313524 2.137248 5.675971 6.455040 1.017627 1.653628 5.504824 0.000000 5.295588 5.065442 6.348877 6.069411 4.216736 3.069546 7.548328 8.243998 0.967116 5.002514 8.332680 8.982295 2.584722 1.567422 8.045547 3.068016 0.000000 5.861897 5.814502 6.878808 6.587360 4.643225 3.526187 8.142311 9.054089 1.535502 5.730948 8.978060 9.592986 3.063604 2.112396 8.769421 3.727820 0.967051 0.000000 3.555949 2.790987 3.587545 3.635792 4.900412 5.514687 2.820084 0.968174 8.028922 4.626993 2.451821 2.969881 6.020457 6.622912 1.365942 5.411108 7.715313 8.526081 0.000000 2.815484 1.867177 3.015294 3.173434 4.069787 4.655017 2.831883 1.552432 7.113683 4.111735 2.804652 3.381315 5.178022 5.724813 1.857295 4.610169 6.774405 7.584975 0.975829 0.000000 3.683578 2.855585 4.979066 3.757986 3.816914 2.932678 4.595607 5.329474 4.259930 0.966426 5.122763 6.009679 2.584243 3.087680 4.781793 1.575587 4.242459 5.041472 4.508007 3.832072 0.000000 2.934526 1.952675 4.141849 3.122235 3.343753 2.854162 3.852603 4.399969 4.756092 1.542194 4.346516 5.201034 2.852146 3.413842 3.921323 1.985186 4.594200 5.413936 3.602959 2.880723 0.971637 0.000000 2.013499 3.187494 2.610143 2.647121 0.965549 2.095576 4.181307 5.985366 5.529878 5.064737 5.105935 5.388031 3.076454 3.587633 5.233584 3.628848 4.697724 4.951849 5.568548 4.810245 4.636019 4.213392 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:-.4966,-.9823,.1128;-.3869,.2538,.8329;-1.4074,-1.8169,.7774;-1.0579,-.6684,-1.1841;.8192,-1.549,-.0068;1.9337,-.629,-.5309;-2.6381,-.1469,-1.1781;-3.4084,1.1149,1.9141;5.099,.8808,.7398;.867,2.6031,-1.2629;-3.4911,.306,-.9516;-4.1695,-.3809,-.8393;2.6101,.0674,-.859;3.4251,.0512,-.2503;-3.3063,.7958,.006;2.143,.9655,-.7551;4.6711,.0144,.6999;5.3468,-.5845,.3538;-2.9011,1.4236,1.1494;-1.9907,1.0981,1.2817;1.2355,2.2184,-.4566;.4898,1.7785,-.0155;.8126,-2.3983,-.4661; 1.3436130 0.4449429 0.3978542 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= 2.28D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015791179975 -784.015791180 1 7.814011053058e+02 -3.194320963174e+03 9.546337534499e+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= 2.89D+01 8.41D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.76D+00 1.62D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.69D-02 1.82D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.03D-05 6.78D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.19D-08 2.66D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.04D-10 9.77D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.44D-14 3.32D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.550 -0.436 78.114 1.016 1.701 74.540 77.815 0.253 74.815 0.175 1.405 71.524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3251.200S Wed Jun 28 14:59:54 2023 -24.66076 -24.65788 -24.64634 -19.20764 -19.18235 -19.16656 -19.15296 -19.14832 -19.13229 -6.86622 -1.20963 -1.16907 -1.16161 -1.10757 -1.08714 -1.05309 -1.03956 -1.03421 -1.01866 -0.60748 -0.59516 -0.58599 -0.58424 -0.57671 -0.56470 -0.55265 -0.55191 -0.53614 -0.50961 -0.50628 -0.45580 -0.45046 -0.43788 -0.43223 -0.42533 -0.41799 -0.41701 -0.40417 -0.40143 -0.39501 -0.38090 -0.37024 -0.36217 -0.35354 -0.34480 -0.33407 -0.01044 0.01056 0.02019 0.03030 0.04301 0.07146 0.08295 0.09501 0.10451 0.10847 0.11805 0.12718 0.13534 0.13622 0.14111 0.14953 0.15301 0.15821 0.16699 0.17120 0.17547 0.17785 0.18990 0.19588 0.20397 0.20963 0.21631 0.22456 0.22929 0.23551 0.23857 0.24868 0.25441 0.25757 0.26630 0.27019 0.27342 0.28310 0.28448 0.29014 0.29948 0.31282 0.32186 0.32790 0.34088 0.34374 0.35377 0.36978 0.38709 0.39569 0.40943 0.43250 0.45849 0.46403 0.47574 0.47841 0.48876 0.49456 0.50168 0.50273 0.51609 0.52089 0.52385 0.53670 0.54114 0.54985 0.56488 0.60620 0.62334 0.62946 0.64588 0.66084 0.66760 0.75417 0.87555 0.91359 0.91928 0.93297 0.94010 0.95937 0.96634 0.97441 0.98045 0.99513 1.00848 1.01051 1.02162 1.03979 1.04577 1.07193 1.08232 1.09135 1.10966 1.14925 1.15765 1.19174 1.21726 1.22437 1.24516 1.25161 1.27478 1.30477 1.31224 1.31944 1.33444 1.34380 1.36270 1.37119 1.37865 1.38654 1.40628 1.41478 1.43174 1.43773 1.44368 1.45403 1.45712 1.48270 1.49243 1.49380 1.54424 1.57016 1.57569 1.58183 1.60088 1.62094 1.63455 1.65098 1.69225 1.72587 1.74356 1.77363 1.77712 1.81595 1.84582 1.87522 1.91326 1.91836 1.96329 1.98053 1.98592 2.00950 2.03430 2.05784 2.07063 2.08553 2.14471 2.16980 2.18651 2.20729 2.24781 2.25987 2.29155 2.36950 2.38364 2.39779 2.49442 2.55917 2.57431 2.59994 2.60707 2.62386 2.65056 2.66813 2.68760 2.70959 2.75617 2.78335 2.81185 2.81857 3.09393 3.09846 3.11038 3.12049 3.13170 3.16024 3.18470 3.19936 3.21252 3.24185 3.25878 3.26775 3.28666 3.29761 3.31628 3.32126 3.46673 3.48281 3.52014 3.63754 3.66579 3.69533 3.75848 3.77141 3.79715 3.80559 3.82577 3.83031 3.83596 3.84876 3.85370 3.86309 3.86448 3.87037 3.88176 3.90823 3.91009 3.94878 3.97275 4.08211 4.20074 4.22153 4.35231 4.63787 4.64986 4.94465 4.95386 4.96909 5.02267 5.09317 5.10661 5.28594 5.32165 5.36260 5.37549 5.53253 5.58162 5.58204 5.60563 5.60861 5.70695 5.74379 5.77665 6.29044 6.32526 6.37747 6.42240 6.43825 6.50720 6.58055 6.59556 6.61282 14.52909 49.82237 49.83201 49.86664 49.86976 49.89551 49.93729 66.82103 66.83863 66.84257 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 0.964348 -0.469926 -0.419173 -0.466616 -0.756664 0.511409 0.383723 0.346820 0.339588 0.331223 -0.498272 0.371314 -0.690387 0.541926 0.567906 0.500921 -0.652047 0.342851 -0.622022 0.350767 -0.649115 0.342725 0.328700 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 0.964348 -0.469926 -0.419173 -0.466616 -0.427964 0.824671 0.863870 0.030392 0.075565 0.024834 1.00000 5.25901515e-02 8.90672416e-01 -8.50695052e-01 8.25496846e+01 -4.35973471e-01 7.81142307e+01 1.01584217e+00 1.70130237e+00 7.45404453e+01 -5.8014 -0.0007 0.0001 0.0009 12.1010 16.0127 22.5597 30.0835 53.0688 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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0.112653e+01 0.051743 0.119142 26 0.110923e+01 0.045021 0.103666 27 0.109940e+01 0.041155 0.094762 28 0.109638e+01 0.039961 0.092014 29 0.109204e+01 0.038237 0.088043 30 0.108198e+01 0.034220 0.078794 31 0.105663e+01 0.023923 0.055084 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.177958e+07 6.250317 14.391886 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1337 2.2639 -2.1623 3.1334 30.5333 -55.0785 -57.1552 0.3753 -5.4904 3.6698 57.7668 -27.8451 -29.9217 0.3753 -5.4904 3.6698 102.8335 -9.6893 9.2699 24.5223 -0.7083 14.0880 -28.7921 15.4287 -24.2815 -10.5823 54.7255 -553.9183 -266.8128 108.2518 10.3740 -11.9892 -13.7542 -53.9186 5.8930 -427.1701 -379.4926 -123.7268 78.2668 -1.2205 1.3804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0157912 1.307E-9 1.888E-5 0.1716043 0.1903668 -783.8254244 -783.8244802 -783.8922349 22.6737956,-4.0625488,-18.6112468,-30.8232758,3.0278848,-3.2337573 C01 [X(B1F3H13O6)] -0.7640404 -0.9674341 -0.007659 2.3416561 -0.0551716 0.0403273 -0.2103479 2.4340787 -0.0848754 0.0311267 -0.0685515 2.2208323 -0.7910398 0.0097304 0.133743 -0.0077807 -0.7122328 0.2210088 0.1355905 0.2262808 -1.2782689 -1.320305 -0.1565278 0.0216011 -0.1019363 -0.6595235 0.0291384 0.0148322 0.0222784 -0.5897324 -0.7113176 0.1163444 -0.0904789 0.1543273 -1.3871957 -0.2045993 -0.0511577 -0.2451151 -0.7447478 -1.5050345 0.2274955 -0.0981644 0.2432828 -1.1966677 0.2224688 -0.1290518 0.2041781 -0.8434018 1.5939682 0.0935217 -0.284818 0.1558639 0.3486199 -0.0209253 -0.3025527 -0.0098802 0.4694597 0.6911341 -0.3420758 0.1804753 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0.0577448 -0.0200337 0.0313007 0.4252607 0.0148044 0.011868 0.0038185 0.4072442 -0.7263757 0.1293186 0.0285291 0.1350264 -0.7501003 -0.1705844 0.0241756 -0.1744209 -1.3164736 0.5448132 -0.1853283 0.079968 -0.1522977 0.518842 -0.1367445 0.064112 -0.1175146 0.4893026 -0.7836043 -0.0442545 -0.0512902 -0.0554285 -0.9023396 0.2828017 -0.0470157 0.2967647 -0.9692601 0.5824137 0.0984642 -0.0569985 0.1416476 0.3905048 -0.0427712 -0.0146154 -0.0333822 0.4451452 0.3674557 0.0257654 0.0493883 0.0370561 0.4421099 -0.0291887 0.0298853 0.0010769 0.3654893 78.9605739|-4.0253336|78.3375317|-1.3753175|-1.3562886|77.9062549 -0.000014421 0.000000706 0.000041744 0.000002161 -0.000009348 -0.000012702 0.000017379 0.000011927 0.000043298 0.000017120 0.000028482 0.000002512 0.000003219 0.000014885 0.000025175 0.000022860 0.000012129 -0.000004207 0.000019936 0.000004916 -0.000002649 -0.000031621 -0.000032056 0.000020759 -0.000008378 -0.000009030 -0.000013323 -0.000010331 -0.000005473 -0.000049311 0.000003976 0.000007004 -0.000010434 0.000008055 0.000009704 0.000006868 0.000013401 0.000015483 -0.000011556 -0.000002238 0.000005967 -0.000004456 -0.000014017 0.000000569 0.000007063 0.000002391 0.000015592 -0.000028051 -0.000004449 -0.000008256 -0.000000651 0.000008814 0.000006978 0.000007689 -0.000020548 -0.000033039 0.000008249 -0.000020581 -0.000024894 0.000004401 -0.000009064 -0.000024731 -0.000037394 -0.000021374 -0.000016987 -0.000021755 0.000037709 0.000029470 0.000028730 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:.86,.4919,-.5908;.5063,.2496,.7784;2.2225,.8186,-.6579;.6742,-.7546,-1.303;-.003,1.5226,-1.1005;-1.5137,1.3455,-.8778;1.7273,-1.9784,-.9001;2.9942,-1.4044,2.2324;-4.2501,3.0469,1.0012;-2.3551,-1.5649,.8372;2.3068,-2.6114,-.4027;3.2021,-2.5476,-.7756;-2.4952,1.1524,-.6553;-2.9125,1.9846,-.245;2.3126,-2.243,.6245;-2.4717,.4182,.0489;-3.5377,3.275,.3881;-3.9557,3.8209,-.2919;2.1511,-1.72,1.876;1.608,-.9234,1.7253;-2.172,-.6688,1.1494;-1.2035,-.6006,1.1868;.198,1.7494,-2.0172; 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:.86,.4919,-.5908;.5063,.2496,.7784;2.2225,.8186,-.6579;.6742,-.7546,-1.303;-.003,1.5226,-1.1005;-1.5137,1.3455,-.8778;1.7273,-1.9784,-.9001;2.9942,-1.4044,2.2324;-4.2501,3.0469,1.0012;-2.3551,-1.5649,.8372;2.3068,-2.6114,-.4027;3.2021,-2.5476,-.7756;-2.4952,1.1524,-.6553;-2.9125,1.9846,-.245;2.3126,-2.243,.6245;-2.4717,.4182,.0489;-3.5377,3.275,.3881;-3.9557,3.8209,-.2919;2.1511,-1.72,1.876;1.608,-.9234,1.7253;-2.172,-.6688,1.1494;-1.2035,-.6006,1.1868;.198,1.7494,-2.0172; 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/ CONF96 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 46 674.2797761988 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) -0.0211512180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434791 0.000000 1.402783 2.309212 0.000000 1.447630 2.317102 2.299698 0.000000 1.437626 2.325961 2.375832 2.384379 0.000000 2.538785 2.832749 3.779637 3.062395 1.537250 0.000000 2.636351 3.045037 2.850834 1.663991 3.910344 4.642487 0.000000 4.015146 3.322591 3.727102 4.278227 5.353378 6.128350 3.427343 0.000000 5.930833 5.522406 7.043607 6.633933 4.977740 3.730014 8.037205 8.591228 0.000000 4.075165 3.388755 5.373260 3.796564 4.338187 3.481385 4.455900 5.530557 4.988662 0.000000 3.429208 3.580879 3.440545 2.631255 4.786650 5.520811 0.991935 2.978764 8.773834 4.936234 0.000000 3.841680 4.184128 3.507844 3.143757 5.190836 6.116018 1.585761 3.224553 9.486304 5.869358 0.971883 0.000000 3.420149 3.446602 4.729502 3.755171 2.558508 1.024710 5.262215 6.708862 3.067964 3.103435 6.106504 6.794379 0.000000 4.071750 3.968061 5.281898 4.635416 3.067603 1.662963 6.136927 7.246510 2.114371 3.752537 6.956266 7.629596 1.017348 0.000000 3.326767 3.082218 3.320644 2.935150 4.745297 5.456708 1.654417 1.937248 8.437668 4.721537 1.091333 1.686464 6.023454 6.777254 0.000000 3.393333 3.070619 4.764005 3.619362 2.938553 1.623723 4.927007 6.161565 3.313524 2.137248 5.675971 6.455040 1.017627 1.653628 5.504824 0.000000 5.295588 5.065442 6.348877 6.069411 4.216736 3.069546 7.548328 8.243998 0.967116 5.002514 8.332680 8.982295 2.584722 1.567422 8.045547 3.068016 0.000000 5.861897 5.814502 6.878808 6.587360 4.643225 3.526187 8.142311 9.054089 1.535502 5.730948 8.978060 9.592986 3.063604 2.112396 8.769421 3.727820 0.967051 0.000000 3.555949 2.790987 3.587545 3.635792 4.900412 5.514687 2.820084 0.968174 8.028922 4.626993 2.451821 2.969881 6.020457 6.622912 1.365942 5.411108 7.715313 8.526081 0.000000 2.815484 1.867177 3.015294 3.173434 4.069787 4.655017 2.831883 1.552432 7.113683 4.111735 2.804652 3.381315 5.178022 5.724813 1.857295 4.610169 6.774405 7.584975 0.975829 0.000000 3.683578 2.855585 4.979066 3.757986 3.816914 2.932678 4.595607 5.329474 4.259930 0.966426 5.122763 6.009679 2.584243 3.087680 4.781793 1.575587 4.242459 5.041472 4.508007 3.832072 0.000000 2.934526 1.952675 4.141849 3.122235 3.343753 2.854162 3.852603 4.399969 4.756092 1.542194 4.346516 5.201034 2.852146 3.413842 3.921323 1.985186 4.594200 5.413936 3.602959 2.880723 0.971637 0.000000 2.013499 3.187494 2.610143 2.647121 0.965549 2.095576 4.181307 5.985366 5.529878 5.064737 5.105935 5.388031 3.076454 3.587633 5.233584 3.628848 4.697724 4.951849 5.568548 4.810245 4.636019 4.213392 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:-.4966,-.9823,.1128;-.3869,.2538,.8329;-1.4074,-1.8169,.7774;-1.0579,-.6684,-1.1841;.8192,-1.549,-.0068;1.9337,-.629,-.5309;-2.6381,-.1469,-1.1781;-3.4084,1.1149,1.9141;5.099,.8808,.7398;.867,2.6031,-1.2629;-3.4911,.306,-.9516;-4.1695,-.3809,-.8393;2.6101,.0674,-.859;3.4251,.0512,-.2503;-3.3063,.7958,.006;2.143,.9655,-.7551;4.6711,.0144,.6999;5.3468,-.5845,.3538;-2.9011,1.4236,1.1494;-1.9907,1.0981,1.2817;1.2355,2.2184,-.4566;.4898,1.7785,-.0155;.8126,-2.3983,-.4661; 1.3436130 0.4449429 0.3978542 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= 2.28D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015791179981 -784.015791180 1 7.814010962140e+02 -3.194320959815e+03 9.546337591830e+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. PT68.800S Wed Jun 28 15:00:03 2023 -24.66076 -24.65788 -24.64634 -19.20764 -19.18235 -19.16656 -19.15296 -19.14832 -19.13229 -6.86622 -1.20963 -1.16907 -1.16161 -1.10757 -1.08714 -1.05309 -1.03956 -1.03421 -1.01866 -0.60748 -0.59516 -0.58599 -0.58424 -0.57671 -0.56470 -0.55265 -0.55191 -0.53614 -0.50961 -0.50628 -0.45580 -0.45046 -0.43788 -0.43223 -0.42533 -0.41799 -0.41701 -0.40417 -0.40143 -0.39501 -0.38090 -0.37024 -0.36217 -0.35354 -0.34480 -0.33407 -0.01044 0.01056 0.02019 0.03030 0.04301 0.07146 0.08295 0.09501 0.10451 0.10847 0.11805 0.12718 0.13534 0.13622 0.14111 0.14953 0.15301 0.15821 0.16699 0.17120 0.17547 0.17785 0.18990 0.19588 0.20397 0.20963 0.21631 0.22456 0.22929 0.23551 0.23857 0.24868 0.25441 0.25757 0.26630 0.27019 0.27342 0.28310 0.28448 0.29014 0.29948 0.31282 0.32186 0.32790 0.34088 0.34374 0.35377 0.36978 0.38709 0.39569 0.40943 0.43250 0.45849 0.46403 0.47574 0.47841 0.48876 0.49456 0.50168 0.50273 0.51609 0.52089 0.52385 0.53670 0.54114 0.54985 0.56488 0.60620 0.62334 0.62946 0.64588 0.66084 0.66760 0.75417 0.87555 0.91359 0.91928 0.93297 0.94010 0.95937 0.96634 0.97441 0.98045 0.99513 1.00848 1.01051 1.02162 1.03979 1.04577 1.07193 1.08232 1.09135 1.10966 1.14925 1.15765 1.19174 1.21726 1.22437 1.24516 1.25161 1.27478 1.30477 1.31224 1.31944 1.33444 1.34380 1.36270 1.37119 1.37865 1.38654 1.40628 1.41478 1.43174 1.43773 1.44368 1.45403 1.45712 1.48270 1.49243 1.49380 1.54424 1.57016 1.57569 1.58183 1.60088 1.62094 1.63455 1.65098 1.69225 1.72587 1.74356 1.77363 1.77712 1.81595 1.84582 1.87522 1.91326 1.91836 1.96329 1.98053 1.98592 2.00950 2.03430 2.05784 2.07063 2.08553 2.14471 2.16980 2.18651 2.20729 2.24781 2.25987 2.29155 2.36950 2.38364 2.39779 2.49442 2.55917 2.57431 2.59994 2.60707 2.62386 2.65056 2.66813 2.68760 2.70959 2.75617 2.78335 2.81185 2.81857 3.09393 3.09846 3.11038 3.12049 3.13170 3.16024 3.18470 3.19936 3.21252 3.24185 3.25878 3.26775 3.28666 3.29761 3.31628 3.32126 3.46673 3.48281 3.52014 3.63754 3.66579 3.69533 3.75848 3.77141 3.79715 3.80559 3.82577 3.83031 3.83596 3.84876 3.85370 3.86309 3.86448 3.87037 3.88176 3.90823 3.91009 3.94878 3.97275 4.08211 4.20074 4.22153 4.35231 4.63787 4.64986 4.94465 4.95386 4.96909 5.02267 5.09317 5.10661 5.28594 5.32165 5.36260 5.37549 5.53253 5.58162 5.58204 5.60563 5.60861 5.70695 5.74379 5.77665 6.29045 6.32526 6.37747 6.42240 6.43825 6.50720 6.58055 6.59556 6.61282 14.52909 49.82237 49.83201 49.86664 49.86976 49.89551 49.93729 66.82103 66.83863 66.84257 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 0.964348 -0.469926 -0.419173 -0.466616 -0.756664 0.511409 0.383723 0.346819 0.339588 0.331223 -0.498272 0.371314 -0.690387 0.541926 0.567906 0.500921 -0.652047 0.342851 -0.622022 0.350767 -0.649115 0.342725 0.328700 1.00000 0.1337 2.2639 -2.1622 3.1334 30.5333 -55.0785 -57.1552 0.3753 -5.4904 3.6698 57.7668 -27.8451 -29.9217 0.3753 -5.4904 3.6698 102.8335 -9.6893 9.2699 24.5223 -0.7083 14.0880 -28.7921 15.4287 -24.2815 -10.5823 54.7253 -553.9183 -266.8129 108.2518 10.3740 -11.9892 -13.7543 -53.9185 5.8930 -427.1701 -379.4927 -123.7269 78.2668 -1.2205 1.3804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF96 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157912 RMSD=1.803e-09 Dipole=-0.7640403,-0.9674341,-0.0076584 Quadrupole=22.6737946,-4.0625473,-18.6112472,-30.8232759,3.0278849,-3.2337599 PG=C01 [X(B1F3H13O6)] 0 0.8599891877 0.4919473098 -0.5908073284 0 0.5062693535 0.2496343396 0.7784235098 0 2.2225488786 0.8186408101 -0.657917133 0 0.6742091165 -0.7546211731 -1.3029775483 0 -0.0030251362 1.5225742083 -1.1004960197 0 -1.5137213796 1.3454933224 -0.8778364011 0 1.7272756749 -1.9783793749 -0.9000729531 0 2.9941735676 -1.404439959 2.2323766859 0 -4.2500644283 3.0468909047 1.0011727039 0 -2.3551125296 -1.5649444688 0.8372298549 0 2.3068407299 -2.6113927749 -0.4027462619 0 3.2021040753 -2.5476033243 -0.7755607051 0 -2.4951583731 1.1524392514 -0.6552575275 0 -2.9124694442 1.9846450173 -0.245036692 0 2.312633321 -2.2430412356 0.624527218 0 -2.4716746952 0.4181968611 0.0489446943 0 -3.5376882093 3.2749921314 0.3881441688 0 -3.9556957367 3.8208629495 -0.2919168687 0 2.1511070234 -1.7200059765 1.87598238 0 1.6079924445 -0.9234176638 1.7252631729 0 -2.1720015272 -0.6688439851 1.1494055401 0 -1.2034840705 -0.6006166142 1.1867823491 0 0.198017013 1.7494427075 -2.0172285552 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:.86,.4919,-.5908;.5063,.2496,.7784;2.2225,.8186,-.6579;.6742,-.7546,-1.303;-.003,1.5226,-1.1005;-1.5137,1.3455,-.8778;1.7273,-1.9784,-.9001;2.9942,-1.4044,2.2324;-4.2501,3.0469,1.0012;-2.3551,-1.5649,.8372;2.3068,-2.6114,-.4027;3.2021,-2.5476,-.7756;-2.4952,1.1524,-.6553;-2.9125,1.9846,-.245;2.3126,-2.243,.6245;-2.4717,.4182,.0489;-3.5377,3.275,.3881;-3.9557,3.8209,-.2919;2.1511,-1.72,1.876;1.608,-.9234,1.7253;-2.172,-.6688,1.1494;-1.2035,-.6006,1.1868;.198,1.7494,-2.0172; 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/ CONF96 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 46 674.2797761988 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) -0.0211512180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434791 0.000000 1.402783 2.309212 0.000000 1.447630 2.317102 2.299698 0.000000 1.437626 2.325961 2.375832 2.384379 0.000000 2.538785 2.832749 3.779637 3.062395 1.537250 0.000000 2.636351 3.045037 2.850834 1.663991 3.910344 4.642487 0.000000 4.015146 3.322591 3.727102 4.278227 5.353378 6.128350 3.427343 0.000000 5.930833 5.522406 7.043607 6.633933 4.977740 3.730014 8.037205 8.591228 0.000000 4.075165 3.388755 5.373260 3.796564 4.338187 3.481385 4.455900 5.530557 4.988662 0.000000 3.429208 3.580879 3.440545 2.631255 4.786650 5.520811 0.991935 2.978764 8.773834 4.936234 0.000000 3.841680 4.184128 3.507844 3.143757 5.190836 6.116018 1.585761 3.224553 9.486304 5.869358 0.971883 0.000000 3.420149 3.446602 4.729502 3.755171 2.558508 1.024710 5.262215 6.708862 3.067964 3.103435 6.106504 6.794379 0.000000 4.071750 3.968061 5.281898 4.635416 3.067603 1.662963 6.136927 7.246510 2.114371 3.752537 6.956266 7.629596 1.017348 0.000000 3.326767 3.082218 3.320644 2.935150 4.745297 5.456708 1.654417 1.937248 8.437668 4.721537 1.091333 1.686464 6.023454 6.777254 0.000000 3.393333 3.070619 4.764005 3.619362 2.938553 1.623723 4.927007 6.161565 3.313524 2.137248 5.675971 6.455040 1.017627 1.653628 5.504824 0.000000 5.295588 5.065442 6.348877 6.069411 4.216736 3.069546 7.548328 8.243998 0.967116 5.002514 8.332680 8.982295 2.584722 1.567422 8.045547 3.068016 0.000000 5.861897 5.814502 6.878808 6.587360 4.643225 3.526187 8.142311 9.054089 1.535502 5.730948 8.978060 9.592986 3.063604 2.112396 8.769421 3.727820 0.967051 0.000000 3.555949 2.790987 3.587545 3.635792 4.900412 5.514687 2.820084 0.968174 8.028922 4.626993 2.451821 2.969881 6.020457 6.622912 1.365942 5.411108 7.715313 8.526081 0.000000 2.815484 1.867177 3.015294 3.173434 4.069787 4.655017 2.831883 1.552432 7.113683 4.111735 2.804652 3.381315 5.178022 5.724813 1.857295 4.610169 6.774405 7.584975 0.975829 0.000000 3.683578 2.855585 4.979066 3.757986 3.816914 2.932678 4.595607 5.329474 4.259930 0.966426 5.122763 6.009679 2.584243 3.087680 4.781793 1.575587 4.242459 5.041472 4.508007 3.832072 0.000000 2.934526 1.952675 4.141849 3.122235 3.343753 2.854162 3.852603 4.399969 4.756092 1.542194 4.346516 5.201034 2.852146 3.413842 3.921323 1.985186 4.594200 5.413936 3.602959 2.880723 0.971637 0.000000 2.013499 3.187494 2.610143 2.647121 0.965549 2.095576 4.181307 5.985366 5.529878 5.064737 5.105935 5.388031 3.076454 3.587633 5.233584 3.628848 4.697724 4.951849 5.568548 4.810245 4.636019 4.213392 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:-.4966,-.9823,.1128;-.3869,.2538,.8329;-1.4074,-1.8169,.7774;-1.0579,-.6684,-1.1841;.8192,-1.549,-.0068;1.9337,-.629,-.5309;-2.6381,-.1469,-1.1781;-3.4084,1.1149,1.9141;5.099,.8808,.7398;.867,2.6031,-1.2629;-3.4911,.306,-.9516;-4.1695,-.3809,-.8393;2.6101,.0674,-.859;3.4251,.0512,-.2503;-3.3063,.7958,.006;2.143,.9655,-.7551;4.6711,.0144,.6999;5.3468,-.5845,.3538;-2.9011,1.4236,1.1494;-1.9907,1.0981,1.2817;1.2355,2.2184,-.4566;.4898,1.7785,-.0155;.8126,-2.3983,-.4661; 1.3436130 0.4449429 0.3978542 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= 2.28D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015791179980 -784.015791180 1 7.814010962140e+02 -3.194320959815e+03 9.546337591830e+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. PT899.100S Wed Jun 28 15:02:12 2023 -24.66076 -24.65788 -24.64634 -19.20764 -19.18235 -19.16656 -19.15296 -19.14832 -19.13229 -6.86622 -1.20963 -1.16907 -1.16161 -1.10757 -1.08714 -1.05309 -1.03956 -1.03421 -1.01866 -0.60748 -0.59516 -0.58599 -0.58424 -0.57671 -0.56470 -0.55265 -0.55191 -0.53614 -0.50961 -0.50628 -0.45580 -0.45046 -0.43788 -0.43223 -0.42533 -0.41799 -0.41701 -0.40417 -0.40143 -0.39501 -0.38090 -0.37024 -0.36217 -0.35354 -0.34480 -0.33407 -0.01044 0.01056 0.02019 0.03030 0.04301 0.07146 0.08295 0.09501 0.10451 0.10847 0.11805 0.12718 0.13534 0.13622 0.14111 0.14953 0.15301 0.15821 0.16699 0.17120 0.17547 0.17785 0.18990 0.19588 0.20397 0.20963 0.21631 0.22456 0.22929 0.23551 0.23857 0.24868 0.25441 0.25757 0.26630 0.27019 0.27342 0.28310 0.28448 0.29014 0.29948 0.31282 0.32186 0.32790 0.34088 0.34374 0.35377 0.36978 0.38709 0.39569 0.40943 0.43250 0.45849 0.46403 0.47574 0.47841 0.48876 0.49456 0.50168 0.50273 0.51609 0.52089 0.52385 0.53670 0.54114 0.54985 0.56488 0.60620 0.62334 0.62946 0.64588 0.66084 0.66760 0.75417 0.87555 0.91359 0.91928 0.93297 0.94010 0.95937 0.96634 0.97441 0.98045 0.99513 1.00848 1.01051 1.02162 1.03979 1.04577 1.07193 1.08232 1.09135 1.10966 1.14925 1.15765 1.19174 1.21726 1.22437 1.24516 1.25161 1.27478 1.30477 1.31224 1.31944 1.33444 1.34380 1.36270 1.37119 1.37865 1.38654 1.40628 1.41478 1.43174 1.43773 1.44368 1.45403 1.45712 1.48270 1.49243 1.49380 1.54424 1.57016 1.57569 1.58183 1.60088 1.62094 1.63455 1.65098 1.69225 1.72587 1.74356 1.77363 1.77712 1.81595 1.84582 1.87522 1.91326 1.91836 1.96329 1.98053 1.98592 2.00950 2.03430 2.05784 2.07063 2.08553 2.14471 2.16980 2.18651 2.20729 2.24781 2.25987 2.29155 2.36950 2.38364 2.39779 2.49442 2.55917 2.57431 2.59994 2.60707 2.62386 2.65056 2.66813 2.68760 2.70959 2.75617 2.78335 2.81185 2.81857 3.09393 3.09846 3.11038 3.12049 3.13170 3.16024 3.18470 3.19936 3.21252 3.24185 3.25878 3.26775 3.28666 3.29761 3.31628 3.32126 3.46673 3.48281 3.52014 3.63754 3.66579 3.69533 3.75848 3.77141 3.79715 3.80559 3.82577 3.83031 3.83596 3.84876 3.85370 3.86309 3.86448 3.87037 3.88176 3.90823 3.91009 3.94878 3.97275 4.08211 4.20074 4.22153 4.35231 4.63787 4.64986 4.94465 4.95386 4.96909 5.02267 5.09317 5.10661 5.28594 5.32165 5.36260 5.37549 5.53253 5.58162 5.58204 5.60563 5.60861 5.70695 5.74379 5.77665 6.29045 6.32526 6.37747 6.42240 6.43825 6.50720 6.58055 6.59556 6.61282 14.52909 49.82237 49.83201 49.86664 49.86976 49.89551 49.93729 66.82103 66.83863 66.84257 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 0.964348 -0.469926 -0.419173 -0.466616 -0.756664 0.511409 0.383723 0.346819 0.339588 0.331223 -0.498272 0.371314 -0.690387 0.541926 0.567906 0.500921 -0.652047 0.342851 -0.622022 0.350767 -0.649115 0.342725 0.328700 1.00000 0.1337 2.2639 -2.1622 3.1334 30.5333 -55.0785 -57.1552 0.3753 -5.4904 3.6698 57.7668 -27.8451 -29.9217 0.3753 -5.4904 3.6698 102.8335 -9.6893 9.2699 24.5223 -0.7083 14.0880 -28.7921 15.4287 -24.2815 -10.5823 54.7253 -553.9183 -266.8129 108.2518 10.3740 -11.9892 -13.7543 -53.9185 5.8930 -427.1701 -379.4927 -123.7269 78.2668 -1.2205 1.3804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF96 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157912 RMSD=1.803e-09 Dipole=-0.7640403,-0.9674341,-0.0076584 Quadrupole=22.6737946,-4.0625473,-18.6112472,-30.8232759,3.0278849,-3.2337599 PG=C01 [X(B1F3H13O6)] 0 0.8599891877 0.4919473098 -0.5908073284 0 0.5062693535 0.2496343396 0.7784235098 0 2.2225488786 0.8186408101 -0.657917133 0 0.6742091165 -0.7546211731 -1.3029775483 0 -0.0030251362 1.5225742083 -1.1004960197 0 -1.5137213796 1.3454933224 -0.8778364011 0 1.7272756749 -1.9783793749 -0.9000729531 0 2.9941735676 -1.404439959 2.2323766859 0 -4.2500644283 3.0468909047 1.0011727039 0 -2.3551125296 -1.5649444688 0.8372298549 0 2.3068407299 -2.6113927749 -0.4027462619 0 3.2021040753 -2.5476033243 -0.7755607051 0 -2.4951583731 1.1524392514 -0.6552575275 0 -2.9124694442 1.9846450173 -0.245036692 0 2.312633321 -2.2430412356 0.624527218 0 -2.4716746952 0.4181968611 0.0489446943 0 -3.5376882093 3.2749921314 0.3881441688 0 -3.9556957367 3.8208629495 -0.2919168687 0 2.1511070234 -1.7200059765 1.87598238 0 1.6079924445 -0.9234176638 1.7252631729 0 -2.1720015272 -0.6688439851 1.1494055401 0 -1.2034840705 -0.6006166142 1.1867823491 0 0.198017013 1.7494427075 -2.0172285552 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:.86,.4919,-.5908;.5063,.2496,.7784;2.2225,.8186,-.6579;.6742,-.7546,-1.303;-.003,1.5226,-1.1005;-1.5137,1.3455,-.8778;1.7273,-1.9784,-.9001;2.9942,-1.4044,2.2324;-4.2501,3.0469,1.0012;-2.3551,-1.5649,.8372;2.3068,-2.6114,-.4027;3.2021,-2.5476,-.7756;-2.4952,1.1524,-.6553;-2.9125,1.9846,-.245;2.3126,-2.243,.6245;-2.4717,.4182,.0489;-3.5377,3.275,.3881;-3.9557,3.8209,-.2919;2.1511,-1.72,1.876;1.608,-.9234,1.7253;-2.172,-.6688,1.1494;-1.2035,-.6006,1.1868;.198,1.7494,-2.0172; 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/ CONF96 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 46 674.2797761988 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) -0.0211512180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434791 0.000000 1.402783 2.309212 0.000000 1.447630 2.317102 2.299698 0.000000 1.437626 2.325961 2.375832 2.384379 0.000000 2.538785 2.832749 3.779637 3.062395 1.537250 0.000000 2.636351 3.045037 2.850834 1.663991 3.910344 4.642487 0.000000 4.015146 3.322591 3.727102 4.278227 5.353378 6.128350 3.427343 0.000000 5.930833 5.522406 7.043607 6.633933 4.977740 3.730014 8.037205 8.591228 0.000000 4.075165 3.388755 5.373260 3.796564 4.338187 3.481385 4.455900 5.530557 4.988662 0.000000 3.429208 3.580879 3.440545 2.631255 4.786650 5.520811 0.991935 2.978764 8.773834 4.936234 0.000000 3.841680 4.184128 3.507844 3.143757 5.190836 6.116018 1.585761 3.224553 9.486304 5.869358 0.971883 0.000000 3.420149 3.446602 4.729502 3.755171 2.558508 1.024710 5.262215 6.708862 3.067964 3.103435 6.106504 6.794379 0.000000 4.071750 3.968061 5.281898 4.635416 3.067603 1.662963 6.136927 7.246510 2.114371 3.752537 6.956266 7.629596 1.017348 0.000000 3.326767 3.082218 3.320644 2.935150 4.745297 5.456708 1.654417 1.937248 8.437668 4.721537 1.091333 1.686464 6.023454 6.777254 0.000000 3.393333 3.070619 4.764005 3.619362 2.938553 1.623723 4.927007 6.161565 3.313524 2.137248 5.675971 6.455040 1.017627 1.653628 5.504824 0.000000 5.295588 5.065442 6.348877 6.069411 4.216736 3.069546 7.548328 8.243998 0.967116 5.002514 8.332680 8.982295 2.584722 1.567422 8.045547 3.068016 0.000000 5.861897 5.814502 6.878808 6.587360 4.643225 3.526187 8.142311 9.054089 1.535502 5.730948 8.978060 9.592986 3.063604 2.112396 8.769421 3.727820 0.967051 0.000000 3.555949 2.790987 3.587545 3.635792 4.900412 5.514687 2.820084 0.968174 8.028922 4.626993 2.451821 2.969881 6.020457 6.622912 1.365942 5.411108 7.715313 8.526081 0.000000 2.815484 1.867177 3.015294 3.173434 4.069787 4.655017 2.831883 1.552432 7.113683 4.111735 2.804652 3.381315 5.178022 5.724813 1.857295 4.610169 6.774405 7.584975 0.975829 0.000000 3.683578 2.855585 4.979066 3.757986 3.816914 2.932678 4.595607 5.329474 4.259930 0.966426 5.122763 6.009679 2.584243 3.087680 4.781793 1.575587 4.242459 5.041472 4.508007 3.832072 0.000000 2.934526 1.952675 4.141849 3.122235 3.343753 2.854162 3.852603 4.399969 4.756092 1.542194 4.346516 5.201034 2.852146 3.413842 3.921323 1.985186 4.594200 5.413936 3.602959 2.880723 0.971637 0.000000 2.013499 3.187494 2.610143 2.647121 0.965549 2.095576 4.181307 5.985366 5.529878 5.064737 5.105935 5.388031 3.076454 3.587633 5.233584 3.628848 4.697724 4.951849 5.568548 4.810245 4.636019 4.213392 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:-.4966,-.9823,.1128;-.3869,.2538,.8329;-1.4074,-1.8169,.7774;-1.0579,-.6684,-1.1841;.8192,-1.549,-.0068;1.9337,-.629,-.5309;-2.6381,-.1469,-1.1781;-3.4084,1.1149,1.9141;5.099,.8808,.7398;.867,2.6031,-1.2629;-3.4911,.306,-.9516;-4.1695,-.3809,-.8393;2.6101,.0674,-.859;3.4251,.0512,-.2503;-3.3063,.7958,.006;2.143,.9655,-.7551;4.6711,.0144,.6999;5.3468,-.5845,.3538;-2.9011,1.4236,1.1494;-1.9907,1.0981,1.2817;1.2355,2.2184,-.4566;.4898,1.7785,-.0155;.8126,-2.3983,-.4661; 1.3436130 0.4449429 0.3978542 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= 6.46D-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= 554 554 554 554 554 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020730267090 -784.054059277319 -0.033329010229 -784.054208872881 -0.000149595561 -784.054359362750 -0.000150489869 -784.054366779877 -0.000007417128 -784.054367562231 -0.000000782354 -784.054367580569 -0.000000018338 -784.054367587666 -0.000000007097 -784.054367587694 -0.000000000028 -784.054367588 9 7.812892964608e+02 -3.194516323054e+03 9.549023457673e+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. PT995.800S Wed Jun 28 15:04:17 2023 -24.65889 -24.65600 -24.64430 -19.20694 -19.18181 -19.16626 -19.15265 -19.14808 -19.13060 -6.85619 -1.20593 -1.16628 -1.15844 -1.10627 -1.08611 -1.05187 -1.03851 -1.03302 -1.01610 -0.60573 -0.59336 -0.58476 -0.58196 -0.57549 -0.56318 -0.55131 -0.55071 -0.53311 -0.50662 -0.50333 -0.45499 -0.45006 -0.43740 -0.43129 -0.42463 -0.41743 -0.41647 -0.40374 -0.40063 -0.39469 -0.38008 -0.36918 -0.36230 -0.35382 -0.34501 -0.33355 -0.01118 0.01010 0.01944 0.02941 0.04167 0.06948 0.08085 0.09318 0.10213 0.10509 0.11503 0.12429 0.13123 0.13452 0.13845 0.14561 0.14962 0.15536 0.16418 0.16897 0.17157 0.17578 0.18613 0.18866 0.19848 0.20444 0.20765 0.22039 0.22661 0.22844 0.23198 0.24027 0.24621 0.25152 0.26012 0.26544 0.26758 0.27496 0.27687 0.28698 0.29414 0.29599 0.30149 0.31805 0.32946 0.33261 0.34435 0.35415 0.37161 0.37293 0.38243 0.40142 0.41811 0.42233 0.43239 0.44315 0.45750 0.46998 0.47428 0.48089 0.48791 0.49284 0.49779 0.50525 0.51505 0.52580 0.52679 0.53349 0.54531 0.55487 0.57059 0.58017 0.59311 0.60111 0.61821 0.63208 0.63685 0.65022 0.65723 0.67523 0.67965 0.69279 0.70492 0.70943 0.71812 0.73283 0.75672 0.77680 0.78900 0.79975 0.81552 0.81950 0.82768 0.82880 0.83404 0.85637 0.86494 0.87678 0.88847 0.89833 0.90636 0.91898 0.92072 0.93334 0.95056 0.95776 0.97004 0.98408 0.99903 1.00235 1.00363 1.01347 1.02056 1.02895 1.04340 1.05386 1.06718 1.08115 1.09010 1.10061 1.11011 1.11847 1.12584 1.13054 1.14710 1.15991 1.16440 1.16971 1.17794 1.19138 1.20756 1.21240 1.22048 1.22313 1.24563 1.25368 1.26493 1.27184 1.28037 1.28804 1.30626 1.31027 1.32799 1.33758 1.34238 1.35146 1.35743 1.37449 1.37768 1.38695 1.40112 1.41147 1.41790 1.42572 1.43449 1.45290 1.46202 1.47781 1.50313 1.51123 1.51404 1.52779 1.53745 1.55158 1.55572 1.56421 1.58802 1.59577 1.61250 1.63111 1.63455 1.64670 1.65639 1.66261 1.67661 1.68587 1.69954 1.71456 1.73297 1.74408 1.77615 1.79849 1.81076 1.82668 1.83997 1.86580 1.87538 1.91164 1.94976 1.97308 1.98403 2.02536 2.05632 2.09520 2.15594 2.18824 2.21417 2.22911 2.25593 2.27319 2.29867 2.30671 2.38763 2.45829 2.50160 2.52695 2.58624 2.65568 2.66347 2.68539 2.70515 2.73075 2.74711 2.76434 2.77189 2.79439 2.80204 2.81188 2.85909 2.87951 2.91207 2.95197 2.96761 3.00901 3.02056 3.12834 3.13007 3.13951 3.15744 3.18245 3.19250 3.21335 3.24198 3.27678 3.28822 3.29816 3.31579 3.31880 3.33494 3.35003 3.37180 3.38896 3.39449 3.39895 3.41862 3.43571 3.46201 3.46365 3.48271 3.48723 3.49957 3.50991 3.54502 3.57202 3.62440 3.65906 3.68647 3.71600 3.72752 3.74083 3.89671 3.91300 3.95456 3.96603 3.98382 4.01129 4.01407 4.03487 4.04400 4.07480 4.10139 4.11465 4.13523 4.14926 4.18540 4.22272 4.23544 4.28321 4.29437 4.30343 4.32785 4.36813 4.42551 4.45966 4.54845 4.58428 4.59858 4.64852 4.65771 4.66937 4.67153 4.68379 4.69286 4.73323 4.73944 4.74600 4.75358 4.78248 4.80676 4.81795 4.85055 4.86620 4.87748 4.87913 4.88946 4.91347 4.92318 4.95147 4.97451 4.99265 5.00598 5.01522 5.04824 5.05780 5.07434 5.08365 5.10016 5.11562 5.13679 5.14293 5.14906 5.16279 5.17293 5.19975 5.21665 5.25297 5.26662 5.27049 5.27856 5.28654 5.29753 5.32657 5.35174 5.36251 5.39004 5.40479 5.40980 5.43475 5.43793 5.46298 5.47023 5.52730 5.53672 5.56214 5.57384 5.58703 5.59599 5.60488 5.62207 5.63580 5.66242 5.68760 5.70516 5.71724 5.73599 5.74191 5.77079 5.83112 5.85571 5.89271 5.90846 5.96603 6.16017 6.40652 6.44029 6.48236 6.51999 6.56708 6.59015 6.64638 6.64870 6.65192 6.66283 6.67375 6.69065 6.71029 6.72542 6.75639 6.77273 6.77917 6.79010 6.85262 6.86510 6.88415 6.93999 6.94292 6.96031 6.97273 6.98953 6.99339 7.00887 7.02450 7.06969 7.07163 7.09621 7.13113 7.15496 7.20709 7.30189 7.35556 7.38055 7.44116 7.46657 7.64838 8.03346 8.07098 14.33954 14.35946 14.36510 14.36649 14.38017 14.38546 14.38621 14.39184 14.40758 14.41765 14.42226 14.42777 14.44676 14.45592 14.45881 14.47711 14.48700 14.54530 14.64137 14.64412 14.66463 14.67354 14.79847 14.86176 14.88872 14.94832 14.97440 15.02505 15.04903 15.05882 16.03477 19.33825 19.34343 19.34588 19.36943 19.39085 19.40505 19.42629 19.42743 19.46207 19.50137 19.53804 19.55058 19.56761 19.63139 19.63850 49.93041 49.95358 49.98986 50.02887 50.03529 50.16845 66.97647 67.05173 67.06152 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 1.272236 -0.479984 -0.458860 -0.496634 -1.044010 0.658909 0.428277 0.302147 0.309820 0.299329 -0.554045 0.311319 -0.888201 0.638200 0.719977 0.611247 -0.639176 0.313228 -0.681157 0.393125 -0.717578 0.394459 0.307370 1.00000 0.1567 2.4357 -2.1570 3.2573 30.3944 -54.4759 -56.6177 0.0122 -5.0907 3.6595 57.2942 -27.5762 -29.7180 0.0122 -5.0907 3.6595 98.0728 -8.0788 8.6861 24.0731 0.8670 13.5568 -28.1926 15.2763 -23.8265 -10.4689 30.9051 -549.5263 -265.6239 99.9952 14.3009 -11.8949 -12.9796 -52.6248 5.5013 -421.3706 -375.3643 -123.2842 76.9293 -1.3743 0.6015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF96 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0543676 RMSD=6.456e-09 Dipole=-0.8003202,-1.0000905,0.0400261 Quadrupole=22.1282046,-3.6817415,-18.4464632,-30.6949395,2.9725657,-3.235658 PG=C01 [X(B1F3H13O6)] 0 0.8599891877 0.4919473098 -0.5908073284 0 0.5062693535 0.2496343396 0.7784235098 0 2.2225488786 0.8186408101 -0.657917133 0 0.6742091165 -0.7546211731 -1.3029775483 0 -0.0030251362 1.5225742083 -1.1004960197 0 -1.5137213796 1.3454933224 -0.8778364011 0 1.7272756749 -1.9783793749 -0.9000729531 0 2.9941735676 -1.404439959 2.2323766859 0 -4.2500644283 3.0468909047 1.0011727039 0 -2.3551125296 -1.5649444688 0.8372298549 0 2.3068407299 -2.6113927749 -0.4027462619 0 3.2021040753 -2.5476033243 -0.7755607051 0 -2.4951583731 1.1524392514 -0.6552575275 0 -2.9124694442 1.9846450173 -0.245036692 0 2.312633321 -2.2430412356 0.624527218 0 -2.4716746952 0.4181968611 0.0489446943 0 -3.5376882093 3.2749921314 0.3881441688 0 -3.9556957367 3.8208629495 -0.2919168687 0 2.1511070234 -1.7200059765 1.87598238 0 1.6079924445 -0.9234176638 1.7252631729 0 -2.1720015272 -0.6688439851 1.1494055401 0 -1.2034840705 -0.6006166142 1.1867823491 0 0.198017013 1.7494427075 -2.0172285552