Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization basicity/ CONF75 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:.2276,-.7415,.297;-.9905,-1.2443,.766;.4099,-1.0747,-1.0392;.192,.6812,.411;1.3392,-1.2913,1.0689;-1.2447,1.5304,.0068;2.6368,-1.3203,.6288;3.8948,-1.3834,-2.6934;-2.7572,4.3031,1.3957;-3.7703,-.3063,-1.3253;3.6504,-1.3603,.2747;3.9403,-2.2853,.3111;-2.1221,1.9128,-.2228;-2.4335,2.5222,.56;3.6538,-1.078,-.7258;-2.7811,1.1133,-.3092;-2.8964,3.3842,1.6556;-3.8545,3.2927,1.7269;3.61,-.6499,-2.134;2.6783,-.5241,-2.3523;-3.6478,-.0738,-.3967;-3.1071,-.7874,-.0338;1.3072,-1.069,2.0074; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141932/Gau-18789.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141932/" 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/ CONF75 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 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3987 1.3891 1.4277 1.4608 1.7172 1.3705 0.965 0.9842 1.0744 0.9654 0.965 0.965 0.97 1.0396 1.0398 1.0397 1.4689 1.4725 1.4724 0.9651 0.9652 0.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 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 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5257 108.0428 110.5013 108.6089 108.5507 110.596 119.6608 123.9718 113.6988 110.4052 107.7637 108.0699 107.0994 108.6074 106.5967 108.8687 108.2061 104.6836 108.1992 108.9299 104.6421 106.4372 109.032 104.7458 104.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 13 11 13 4 5 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 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7629 180.8332 177.9316 176.4682 180.1143 181.0867 180.576 179.1756 179.198 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 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -40.8336 79.0861 -161.8916 159.7685 -61.2155 38.4142 177.4302 -80.6433 58.3726 126.2121 10.5233 -123.7538 -8.6328 95.6545 -149.2246 -116.3446 -4.1073 -0.5917 111.6455 102.9808 -144.3139 -141.2097 -28.5044 -100.1118 10.7496 143.7043 -105.4344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 647.8535894437 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= 2.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 55 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00226 0.00282 0.00424 0.00566 0.01131 0.01476 0.01636 0.01983 0.02296 0.02611 0.02781 0.03403 0.03558 0.03867 0.04312 0.04645 0.05215 0.05730 0.05888 0.06300 0.06519 0.06972 0.08095 0.08318 0.09436 0.10527 0.11004 0.11622 0.11921 0.12305 0.12456 0.13053 0.13387 0.14776 0.15110 0.15560 0.15924 0.16568 0.16700 0.17539 0.19921 0.23234 0.25277 0.32153 0.37012 0.39043 0.39398 0.41478 0.42281 0.45519 0.47953 0.49684 0.53403 0.54036 0.54303 0.54610 0.54643 0.54854 0.55031 0.58544 0.72625 1.10788 -2.78636016e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68154 2.67196 2.71873 2.73394 3.23224 2.74257 1.82550 1.86350 1.98809 1.82704 1.82761 1.82707 1.83458 1.95868 1.94333 1.95407 2.87293 2.84506 2.85319 1.82785 1.83969 1.84032 1.90550 1.88067 1.94981 1.88434 1.90138 1.94075 2.08396 2.03808 1.96529 1.93142 1.89503 1.83659 1.89216 1.89971 1.83323 1.91501 1.94376 1.83840 1.93967 1.94476 1.84453 1.75275 1.94372 1.84333 1.77317 2.89869 3.03938 3.13817 2.95854 2.99757 3.13267 3.13796 3.11198 3.10633 3.11127 -0.98577 1.07026 -3.12805 3.03860 -0.98168 0.93204 -3.08824 -1.14266 1.12025 2.39519 0.40026 -2.42964 -0.42479 1.57448 -2.70386 -2.04701 -0.11647 -0.04302 1.88752 2.42090 -1.81322 -1.86132 0.18775 -1.91161 0.02222 2.36403 -1.98532 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -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 0.00003 -0.00002 0.00001 -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 0.00000 -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 -0.00004 -0.00001 -0.00001 0.00004 -0.00012 0.00007 -0.00000 0.00001 -0.00004 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00007 -0.00007 -0.00004 -0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00006 -0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00015 -0.00002 0.00003 -0.00006 -0.00000 -0.00002 -0.00000 0.00000 0.00004 0.00011 -0.00002 -0.00005 0.00003 -0.00005 0.00000 0.00000 -0.00010 -0.00002 0.00001 -0.00008 -0.00004 -0.00007 0.00025 0.00020 0.00021 0.00017 0.00025 0.00020 0.00003 0.00002 -0.00013 -0.00015 -0.00009 -0.00011 0.00018 0.00016 0.00015 0.00013 0.00004 0.00017 -0.00001 0.00011 0.00015 0.00017 0.00022 0.00024 -0.00003 -0.00001 0.00001 0.00002 -0.00024 -0.00002 -0.00000 0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00000 0.00001 -0.00006 -0.00012 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00007 -0.00002 0.00017 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00030 -0.00002 0.00006 -0.00015 -0.00001 -0.00003 0.00002 -0.00000 -0.00000 -0.00003 -0.00003 0.00014 0.00009 0.00013 -0.00008 -0.00005 0.00018 -0.00000 -0.00006 0.00001 0.00004 0.00002 -0.00021 0.00009 -0.00022 0.00008 -0.00020 0.00010 -0.00021 -0.00018 0.00001 0.00003 -0.00018 -0.00016 0.00021 0.00014 0.00023 0.00016 -0.00012 0.00004 -0.00009 0.00007 -0.00005 -0.00002 -0.00006 -0.00003 -0.00007 -0.00001 0.00001 0.00005 -0.00036 0.00005 -0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00007 0.00002 0.00003 -0.00013 -0.00019 -0.00009 0.00000 0.00001 0.00000 0.00007 0.00002 -0.00003 -0.00004 -0.00002 0.00001 -0.00008 0.00002 -0.00001 0.00016 -0.00002 -0.00004 0.00002 -0.00005 0.00000 -0.00000 0.00046 -0.00003 0.00009 -0.00021 -0.00001 -0.00005 0.00002 0.00000 0.00004 0.00008 -0.00006 0.00008 0.00011 0.00008 -0.00008 -0.00005 0.00008 -0.00002 -0.00005 -0.00007 -0.00000 -0.00005 0.00004 0.00029 -0.00001 0.00024 0.00005 0.00030 -0.00018 -0.00016 -0.00012 -0.00012 -0.00027 -0.00027 0.00039 0.00030 0.00039 0.00029 -0.00008 0.00020 -0.00009 0.00019 0.00010 0.00015 0.00016 0.00021 2.68147 2.67194 2.71874 2.73399 3.23188 2.74261 1.82549 1.86354 1.98807 1.82705 1.82761 1.82707 1.83458 1.95876 1.94335 1.95410 2.87280 2.84487 2.85311 1.82785 1.83970 1.84032 1.90556 1.88069 1.94979 1.88431 1.90135 1.94076 2.08388 2.03809 1.96528 1.93158 1.89500 1.83655 1.89218 1.89966 1.83323 1.91501 1.94422 1.83837 1.93975 1.94455 1.84452 1.75270 1.94374 1.84333 1.77321 2.89877 3.03932 3.13826 2.95866 2.99765 3.13259 3.13791 3.11207 3.10631 3.11122 -0.98584 1.07025 -3.12810 3.03864 -0.98139 0.93203 -3.08800 -1.14261 1.12055 2.39501 0.40010 -2.42976 -0.42491 1.57421 -2.70413 -2.04662 -0.11617 -0.04263 1.88781 2.42082 -1.81301 -1.86142 0.18793 -1.91151 0.02237 2.36419 -1.98512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001169 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.339193e-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 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.419 1.4139 1.4387 1.4467 1.7104 1.4513 0.966 0.9861 1.0521 0.9668 0.9671 0.9668 0.9708 1.0365 1.0284 1.0341 1.5203 1.5055 1.5098 0.9673 0.9735 0.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 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 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1769 107.7546 111.7161 107.965 108.9408 111.1971 119.4021 116.7731 112.6028 110.6624 108.577 105.2286 108.413 108.8455 105.0365 109.7221 111.3693 105.3327 111.1347 111.4265 105.684 100.4252 111.367 105.6148 101.5949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 13 11 13 4 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 20 23 1 1 22 20 23 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1435 179.8041 169.512 171.7483 179.4885 179.792 178.3035 177.9795 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 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -56.4804 61.3212 -179.224 174.0987 -56.2462 53.4018 -176.9431 -65.4694 64.1856 137.2343 22.9335 -139.2079 -24.3385 90.211 -154.9195 -117.285 -6.6734 -2.4646 108.147 138.7072 -103.8897 -106.6459 10.7572 -109.5273 1.2732 135.4488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191733498 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:.2275,-.7415,.297;-.9905,-1.2443,.766;.4099,-1.0747,-1.0392;.192,.6812,.411;1.3392,-1.2913,1.0689;-1.2447,1.5304,.0068;2.6368,-1.3203,.6288;3.8948,-1.3834,-2.6933;-2.7572,4.3031,1.3957;-3.7703,-.3063,-1.3253;3.6504,-1.3603,.2747;3.9403,-2.2853,.3111;-2.1221,1.9128,-.2228;-2.4335,2.5222,.56;3.6539,-1.078,-.7258;-2.7811,1.1133,-.3092;-2.8964,3.3842,1.6556;-3.8545,3.2927,1.7269;3.61,-.6499,-2.134;2.6783,-.524,-2.3523;-3.6478,-.0738,-.3967;-3.1071,-.7874,-.0338;1.3072,-1.069,2.0074; 0.000000 1.398726 0.000000 1.389062 2.290940 0.000000 1.427704 2.287313 2.287688 0.000000 1.460811 2.349815 2.313998 2.374792 0.000000 2.722759 2.887936 3.258542 1.717165 3.970748 0.000000 2.499931 3.630704 2.793138 3.167120 1.370499 4.855897 0.000000 4.775236 5.987701 3.869931 5.254598 4.549075 6.495833 3.552909 0.000000 5.963515 5.855878 6.699155 4.773359 6.941466 3.450247 7.829773 9.659452 0.000000 4.336305 3.602805 4.259795 4.437241 5.727926 3.395042 6.774741 7.860356 5.447620 0.000000 3.478401 4.668263 3.508397 4.018336 2.444778 5.691240 1.074382 2.978230 8.624798 7.664013 0.000000 4.020900 5.059935 3.968922 4.781169 2.885772 6.444846 1.652598 3.137207 9.457167 8.126877 0.969992 0.000000 3.582787 3.496521 4.000294 2.696929 4.890333 0.984224 5.815951 7.291905 2.955689 2.975997 6.654500 7.393305 0.000000 4.219251 4.038724 4.855878 3.210059 5.388402 1.644047 6.362182 8.116996 1.993643 3.652655 7.222796 7.987383 1.039768 0.000000 3.591491 4.880887 3.259075 4.046196 2.936644 5.597893 1.711122 2.005667 8.634666 7.488153 1.039594 1.616985 6.523755 7.188205 0.000000 3.586047 3.149689 3.937320 3.089431 4.965708 1.623064 6.012989 7.515708 3.616890 2.006527 6.915486 7.557236 1.039733 1.691569 6.810588 0.000000 5.350379 5.084017 6.170476 4.288748 6.336013 2.980474 7.335076 9.368257 0.965027 4.823797 8.202313 8.982807 2.508549 1.468870 8.275757 3.005095 0.000000 5.914585 5.450698 6.701452 4.992507 6.958466 3.588205 8.038801 10.072531 1.527999 4.719682 8.948868 9.688965 2.950660 1.993593 9.027371 3.169751 0.965070 0.000000 4.166445 5.470666 3.408817 4.464546 3.978270 5.736314 3.004945 0.965407 8.805208 7.432419 2.511663 2.960076 6.563338 7.337853 1.472526 6.876454 8.542182 9.282745 0.000000 3.615575 4.868563 2.678314 3.907769 3.753234 5.017602 3.085922 1.527974 8.178809 6.533483 2.923336 3.433417 5.789389 6.625093 1.975926 6.054809 7.900340 8.595622 0.965199 0.000000 3.993186 3.127816 4.228417 3.995808 5.338627 2.917422 6.488609 7.992569 4.812827 0.965037 7.441099 7.935402 2.510965 3.021484 7.377757 1.472449 4.090776 3.985672 7.485100 6.636818 0.000000 3.351371 2.308365 3.669174 3.638507 4.608693 2.973648 5.806550 7.513719 5.298959 1.529416 6.788795 7.213078 2.880504 3.429279 6.802533 1.948017 4.505630 4.506161 7.039202 6.238318 0.966042 0.000000 2.048978 2.617465 3.175941 2.618217 0.964979 4.155874 1.931748 5.375099 6.764001 6.121147 2.928762 3.360061 5.062053 5.383648 3.602387 5.180989 6.133892 6.763524 4.757099 4.602629 5.596591 4.871523 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:.5353,.4315,-.4845;-.3885,1.3252,-1.0362;1.088,.9571,.6764;-.1572,-.7727,-.1547;1.614,.161,-1.4317;-1.7218,-.6881,.5478;2.8415,-.3326,-1.074;4.5746,-.0566,2.0153;-4.5452,-2.6285,.139;-2.8598,2.408,1.3512;3.81,-.701,-.7901;4.4732,-.0749,-1.1202;-2.6191,-.5265,.9186;-3.3082,-1.0828,.3738;3.8681,-.6888,.2478;-2.8194,.4845,.7815;-4.3005,-1.8558,-.3847;-5.1098,-1.3331,-.4423;3.8935,-.6738,1.7201;3.0621,-.2737,2.0035;-3.0266,1.9213,.5348;-2.2988,2.1669,-.051;1.315,-.245,-2.2545; 1.3245232 0.3566785 0.3423880 -24.65340 -24.64492 -24.64442 -19.18562 -19.18545 -19.15999 -19.15925 -19.15842 -19.13593 -6.85824 -1.20721 -1.16292 -1.15973 -1.09102 -1.08918 -1.05041 -1.04688 -1.04292 -1.02099 -0.59592 -0.58582 -0.58470 -0.58279 -0.57529 -0.55873 -0.55854 -0.55766 -0.53639 -0.51012 -0.50324 -0.45762 -0.44934 -0.42991 -0.42833 -0.42329 -0.41947 -0.41363 -0.40035 -0.39750 -0.38989 -0.37442 -0.36851 -0.36027 -0.35356 -0.35187 -0.33669 -0.00905 0.00723 0.02195 0.02637 0.04864 0.06559 0.07138 0.09459 0.10712 0.11006 0.12043 0.12577 0.13016 0.13938 0.14040 0.14556 0.15031 0.15726 0.16214 0.17096 0.17331 0.17485 0.18686 0.19202 0.19918 0.20313 0.20419 0.21600 0.22603 0.22962 0.23727 0.24363 0.25069 0.26566 0.26804 0.27303 0.28303 0.28605 0.29115 0.29533 0.30041 0.30243 0.32422 0.32651 0.33639 0.34291 0.35180 0.35602 0.36845 0.38972 0.40123 0.43216 0.44237 0.44935 0.46456 0.47615 0.48691 0.48855 0.50047 0.50145 0.50643 0.51979 0.52774 0.53666 0.53903 0.55522 0.57450 0.59854 0.60125 0.62863 0.63626 0.65829 0.67555 0.76309 0.89516 0.89948 0.90648 0.91474 0.93060 0.94702 0.95122 0.96339 0.97341 0.97837 0.99925 1.00582 1.01344 1.02376 1.03756 1.04645 1.07886 1.08945 1.10419 1.14191 1.16520 1.16929 1.20852 1.23735 1.25812 1.26357 1.27389 1.28754 1.30184 1.33601 1.33766 1.34156 1.35409 1.36976 1.37681 1.39103 1.40117 1.41032 1.42311 1.43102 1.43895 1.44393 1.45866 1.47019 1.47987 1.49146 1.50965 1.56570 1.59678 1.61021 1.62006 1.62240 1.63541 1.65918 1.67282 1.70281 1.73648 1.75704 1.81571 1.82574 1.85110 1.87905 1.91881 1.93509 1.95958 1.96695 1.97825 1.99222 2.01812 2.02180 2.02714 2.05818 2.06846 2.11552 2.13227 2.23775 2.24783 2.27870 2.31308 2.34591 2.35148 2.39482 2.45334 2.55506 2.56996 2.58159 2.59324 2.60345 2.61975 2.64827 2.66061 2.75110 2.76985 2.78551 2.79497 2.82380 3.08840 3.09909 3.12095 3.13750 3.15156 3.15675 3.18393 3.19443 3.25231 3.26038 3.26965 3.27822 3.28325 3.28667 3.29828 3.30807 3.46509 3.50227 3.51876 3.63559 3.64494 3.71308 3.77234 3.78639 3.79976 3.81452 3.81508 3.82680 3.83576 3.84420 3.85846 3.86384 3.87311 3.87734 3.88457 3.90932 3.92191 3.96474 3.98007 4.09645 4.24183 4.25594 4.38585 4.64558 4.66094 4.93762 4.94341 4.95636 5.00476 5.08036 5.10740 5.26568 5.32662 5.36146 5.37821 5.52133 5.57619 5.58003 5.58517 5.68000 5.71896 5.80031 5.87002 6.28565 6.30029 6.35144 6.40147 6.42838 6.47103 6.52022 6.57832 6.63763 14.55685 49.83127 49.84383 49.86407 49.88481 49.89392 49.92814 66.82846 66.83335 66.83711 1-A. -0.9072 -0.8947 2.2855 2.6167 42.4534 -52.0597 -48.2582 16.3652 -6.6629 5.9925 61.7416 -32.7715 -28.9700 16.3652 -6.6629 5.9925 -9.6937 -1.0760 1.0478 -68.4830 -43.4247 35.7775 32.3318 10.7998 19.3680 6.7865 -392.5784 -388.1076 -315.8152 585.3174 11.6367 86.0608 16.8303 4.8512 39.9313 -384.8119 -384.9593 -147.5123 23.9200 -69.7862 -9.2263 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:.1809,-.9813,.4318;-1.0979,-1.4595,.8186;.3304,-1.1338,-.9659;.2331,.4245,.7329;1.2451,-1.6991,1.099;-.945,1.4703,.0667;2.6015,-1.3896,.6859;3.1545,-.7451,-2.7204;-2.9558,4.3971,.8747;-3.387,-.4633,-1.3894;3.5428,-1.1308,.2937;4.0828,-1.935,.2293;-1.7579,1.8751,-.3178;-2.1334,2.5628,.3482;3.3528,-.7864,-.6652;-2.4241,1.0911,-.4227;-2.655,3.599,1.3308;-3.4297,3.2693,1.807;2.8156,-.2471,-1.9642;1.8779,-.4961,-1.884;-3.241,-.1774,-.4774;-2.6222,-.8253,-.0955;1.1666,-1.6692,2.0614; 0.000000 1.419009 0.000000 1.413938 2.308884 0.000000 1.438691 2.308355 2.307359 0.000000 1.446739 2.371886 2.328140 2.380770 0.000000 2.722419 3.028669 3.078053 1.710428 3.988465 0.000000 2.467986 3.702491 2.819920 2.983782 1.451305 4.597930 0.000000 4.339933 5.578401 3.347348 4.672131 4.375418 5.429777 3.510654 0.000000 6.241964 6.144482 6.691623 5.096098 7.406856 3.641713 8.025307 8.758061 0.000000 4.039179 3.332849 3.801119 4.289261 5.401509 3.438378 6.405314 6.681528 5.379196 0.000000 3.368076 4.681853 3.450473 3.683215 2.500168 5.192086 1.052052 3.063429 8.551395 7.162451 0.000000 4.021880 5.235757 4.018773 4.543261 2.977329 6.074660 1.643187 3.313367 9.489638 7.783588 0.970818 0.000000 3.532664 3.584189 3.719468 2.678099 4.878559 0.986121 5.538107 6.063851 3.036063 3.044694 6.124264 6.994979 0.000000 4.233661 4.180037 4.632745 3.212590 5.490209 1.638629 6.177046 6.951365 2.078008 3.707823 6.772383 7.673710 1.028364 0.000000 3.361905 4.739568 3.057031 3.626781 2.896189 4.909096 1.659512 2.065160 8.308871 6.786269 1.036490 1.628640 5.772606 6.507098 0.000000 3.436676 3.131321 3.582264 2.973237 4.854252 1.603367 5.713119 6.306520 3.591019 2.068365 6.407283 7.205654 1.034052 1.686561 6.079094 0.000000 5.461681 5.317485 6.048732 4.333120 6.582928 3.008884 7.275561 8.308717 0.967129 4.943446 7.865070 8.788430 2.548452 1.520289 7.701231 3.068780 0.000000 5.744068 5.364233 6.419803 4.760422 6.858518 3.526779 7.703060 8.942264 1.538065 4.914309 8.382436 9.274156 3.041880 2.075401 8.280151 3.275153 0.967258 0.000000 3.636180 4.952756 2.821125 3.794108 3.736066 4.606134 2.893877 0.966828 7.933309 6.232959 2.531373 3.044026 5.303927 6.142965 1.505539 5.623294 7.455036 8.098770 0.000000 2.911743 4.133736 1.908937 3.225131 3.278115 3.954869 2.815426 1.546411 7.410727 5.288205 2.813723 3.376069 4.614634 5.516400 1.935155 4.812669 6.903078 7.481414 0.973521 0.000000 3.630665 2.813538 3.729365 3.727773 4.992541 2.877947 6.079269 6.801147 4.778722 0.966844 6.893669 7.564766 2.537252 3.068752 6.624437 1.509844 4.227844 4.139287 6.236785 5.318157 0.000000 2.856524 1.887171 3.093697 3.225108 4.140874 2.847705 5.311952 6.345644 5.322266 1.545981 6.184835 6.803976 2.844027 3.451857 6.002205 1.954246 4.648703 4.586622 5.778949 4.853660 0.973854 0.000000 2.024973 2.591661 3.185983 2.649525 0.966012 4.277233 2.007205 5.260362 7.429832 5.839364 3.010083 3.454139 5.174495 5.633433 3.604571 5.165560 6.549279 6.751224 4.576769 4.177083 5.300736 4.440730 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:.6492,.7314,-.3946;-.2424,1.8219,-.5663;1.0429,.6623,.9617;-.0678,-.4753,-.7105;1.8294,.8699,-1.2197;-1.5128,-.8379,.1296;2.8768,-.1173,-1.0335;3.4754,-1.2531,2.234;-4.827,-2.264,-.3644;-2.396,1.9255,1.9752;3.5953,-.8496,-.8004;4.4741,-.4374,-.8182;-2.3577,-.8093,.6374;-3.1185,-1.151,.0358;3.3871,-1.1348,.1741;-2.5066,.1907,.8542;-4.2245,-1.69,-.8572;-4.7767,-.9734,-1.1995;2.8306,-1.4423,1.5388;2.1522,-.748,1.613;-2.5418,1.6875,1.0495;-1.7366,1.9654,.5775;1.6176,.9694,-2.157; 1.1924111 0.4249490 0.3929075 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= 2.71D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 -3.56938758e-01 -3.51986470e-01 8.99180458e-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 0.006151391 -0.002290616 0.004416763 -0.010137731 -0.002244088 0.002385200 0.002178957 -0.002541000 -0.009215932 -0.000704061 0.008306350 0.001021539 0.000407167 -0.000629969 0.001879171 0.001011016 -0.000681017 0.000245873 -0.001009827 0.000049664 -0.000818977 0.001614173 -0.001563369 -0.001514284 0.000974341 0.003074694 -0.000003084 -0.001322898 -0.000357476 -0.002867541 0.001801796 -0.000423178 -0.001047252 0.000871391 -0.000046438 0.000695840 -0.000339959 0.000704066 0.000323623 0.001021114 -0.001603519 -0.001913469 0.000245123 -0.000720237 0.002640622 0.002153722 0.001282014 -0.000237226 0.000582012 0.000068245 0.001085023 -0.002852760 -0.000631398 0.001186639 0.001046711 0.001430308 -0.001002894 -0.003643782 0.001093627 -0.000423393 -0.001761196 0.000249432 0.000445810 0.002975432 -0.002951066 0.002391478 -0.001262132 0.000424970 0.000326472 0.010137731 0.002594264 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017261874184 -784.017262668327 -0.000000794143 -784.017262668800 -0.000000000472 -784.017262677665 -0.000000008865 -784.017262677846 -0.000000000181 -784.017262677854 -0.000000000008 -784.017262678 6 7.814074009474e+02 -3.179090918073e+03 9.472809806368e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT21998S Wed Jun 28 20:57:28 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 1.016027 -0.445762 -0.454772 -0.459195 -0.850276 0.396800 0.606582 0.333314 0.345044 0.334090 -0.653770 0.362678 -0.663210 0.559452 0.550049 0.525528 -0.630636 0.340908 -0.612037 0.340343 -0.616867 0.346444 0.329265 1.00000 -24.65704 -24.65496 -24.65414 -19.19690 -19.19269 -19.15680 -19.15287 -19.15161 -19.13852 -6.86829 -1.21012 -1.16695 -1.16585 -1.09826 -1.09583 -1.04361 -1.03975 -1.03699 -1.02420 -0.59860 -0.59705 -0.59015 -0.58288 -0.57932 -0.55697 -0.55606 -0.55493 -0.53847 -0.51218 -0.50699 -0.45563 -0.44984 -0.43134 -0.43046 -0.42592 -0.41884 -0.41686 -0.40425 -0.40260 -0.39701 -0.38204 -0.37436 -0.35581 -0.35051 -0.34908 -0.34027 -0.00869 0.01004 0.02257 0.02655 0.05092 0.06620 0.07683 0.09459 0.10901 0.11229 0.12177 0.12464 0.13406 0.13922 0.14659 0.14983 0.15493 0.15625 0.16474 0.17365 0.17653 0.18179 0.18556 0.19369 0.19534 0.20565 0.21305 0.21549 0.22528 0.23298 0.23550 0.24670 0.25209 0.26075 0.26630 0.26947 0.27585 0.28178 0.29575 0.29962 0.30339 0.31047 0.31476 0.33196 0.33337 0.33943 0.35279 0.36199 0.38181 0.38948 0.40486 0.44947 0.45329 0.46200 0.47447 0.48184 0.49003 0.49440 0.49896 0.50181 0.50993 0.51835 0.52323 0.53383 0.53621 0.54375 0.55925 0.60676 0.61174 0.61778 0.64959 0.66579 0.67660 0.74963 0.89294 0.90968 0.91621 0.92613 0.93471 0.94261 0.96272 0.96780 0.97461 0.98355 1.00171 1.00789 1.02631 1.04811 1.04865 1.06581 1.06867 1.08527 1.09656 1.15691 1.16582 1.18477 1.20668 1.22986 1.24521 1.25249 1.27449 1.27709 1.29674 1.32474 1.32936 1.34056 1.35129 1.37028 1.37590 1.37938 1.39360 1.40726 1.42672 1.43860 1.44074 1.44458 1.45805 1.46534 1.47122 1.48593 1.52373 1.54341 1.58276 1.58921 1.61044 1.62331 1.63860 1.66866 1.67532 1.70190 1.72336 1.76970 1.80302 1.81655 1.83976 1.87204 1.92252 1.92636 1.95599 1.96330 1.99456 2.00461 2.03599 2.04428 2.04625 2.09620 2.12392 2.17152 2.19879 2.21724 2.23635 2.25693 2.28802 2.36466 2.37904 2.40837 2.45881 2.53717 2.56229 2.58206 2.61703 2.61845 2.64630 2.68395 2.69088 2.71866 2.75919 2.78239 2.78596 2.80663 3.08938 3.10669 3.11695 3.12874 3.13397 3.15665 3.18377 3.19394 3.21050 3.24565 3.24828 3.27751 3.28049 3.28343 3.31496 3.32433 3.47395 3.48033 3.52273 3.64792 3.65689 3.70070 3.76743 3.79274 3.79769 3.81275 3.81747 3.82559 3.83101 3.84200 3.85055 3.85249 3.86141 3.86621 3.88972 3.90340 3.91359 3.95137 3.95410 4.08219 4.21198 4.21976 4.35674 4.64164 4.64749 4.93912 4.94533 4.96053 5.01381 5.09375 5.09961 5.26298 5.32397 5.35203 5.36893 5.51811 5.57849 5.59913 5.60096 5.65012 5.67856 5.75347 5.76079 6.28935 6.31275 6.36345 6.41031 6.44172 6.48964 6.56221 6.60307 6.63181 14.52528 49.82736 49.83524 49.86533 49.87954 49.89080 49.93142 66.82197 66.83074 66.83780 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 0.965220 -0.438654 -0.447853 -0.451491 -0.768000 0.381012 0.551316 0.336467 0.344339 0.334599 -0.588087 0.369756 -0.640969 0.572464 0.531945 0.527103 -0.644940 0.340120 -0.640902 0.341647 -0.646789 0.343737 0.327962 1.00000 -7.65222140e-03 -8.59765885e-01 5.85049635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0195 -2.1853 1.4870 2.6433 35.6931 -61.8750 -44.3015 7.5792 -0.5443 0.4727 59.1875 -38.3805 -20.8070 7.5792 -0.5443 0.4727 -25.2762 -4.7918 13.4138 -34.3653 -85.9104 -3.1934 21.2931 17.9044 13.0623 -18.2532 -132.9482 -584.1611 -277.8094 290.8339 143.2829 73.3895 26.5374 4.5486 -7.1910 -375.4633 -283.5851 -153.6242 -27.2725 -27.0217 -45.4600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172627 4.364E-9 9.762E-6 19.3124453,-4.5186125,-14.7938329,-34.1373151,-4.9131919,5.6029724 C01 [X(B1F3H13O6)] 0.3329927 0.737866 -0.6528465 -0.000037604 -0.000009202 -0.000002247 0.000011480 0.000009007 -0.000000742 0.000006537 0.000001122 0.000005205 -0.000003601 0.000014335 -0.000008105 0.000013265 -0.000004114 0.000014514 0.000012171 -0.000008556 0.000004169 0.000004420 -0.000005572 -0.000007052 0.000007775 -0.000011605 0.000006581 -0.000006402 0.000011931 0.000009392 -0.000000066 0.000004004 -0.000004798 -0.000002950 -0.000000773 0.000021109 -0.000004978 -0.000007341 0.000005794 0.000000498 0.000007680 -0.000006217 0.000007274 0.000004142 0.000010946 -0.000006738 -0.000011403 -0.000013273 -0.000000300 -0.000001070 -0.000003352 0.000017342 -0.000006968 -0.000030987 -0.000002370 0.000015053 -0.000006031 0.000001765 0.000000459 0.000005916 -0.000005447 -0.000004250 0.000004323 0.000006142 0.000006380 -0.000000114 -0.000005787 0.000001831 -0.000003046 -0.000012427 -0.000005089 -0.000001983 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:.1809,-.9813,.4318;-1.0979,-1.4595,.8186;.3304,-1.1338,-.9659;.2331,.4245,.7329;1.2451,-1.6991,1.099;-.945,1.4703,.0667;2.6015,-1.3896,.6859;3.1545,-.7451,-2.7204;-2.9558,4.3971,.8747;-3.387,-.4633,-1.3894;3.5428,-1.1308,.2937;4.0828,-1.935,.2293;-1.7579,1.8751,-.3178;-2.1334,2.5628,.3482;3.3528,-.7864,-.6652;-2.4241,1.0911,-.4227;-2.655,3.599,1.3308;-3.4296,3.2693,1.807;2.8156,-.2471,-1.9642;1.8779,-.4961,-1.884;-3.241,-.1774,-.4774;-2.6222,-.8253,-.0955;1.1666,-1.6692,2.0614; Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization basicity/ CONF75 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:.1809,-.9813,.4318;-1.0979,-1.4595,.8186;.3304,-1.1338,-.9659;.2331,.4245,.7329;1.2451,-1.6991,1.099;-.945,1.4703,.0667;2.6015,-1.3896,.6859;3.1545,-.7451,-2.7204;-2.9558,4.3971,.8747;-3.387,-.4633,-1.3894;3.5428,-1.1308,.2937;4.0828,-1.935,.2293;-1.7579,1.8751,-.3178;-2.1334,2.5628,.3482;3.3528,-.7864,-.6652;-2.4241,1.0911,-.4227;-2.655,3.599,1.3308;-3.4297,3.2693,1.807;2.8156,-.2471,-1.9642;1.8779,-.4961,-1.884;-3.241,-.1774,-.4774;-2.6222,-.8253,-.0955;1.1666,-1.6692,2.0614; Optimization basicity/ CONF75 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/CONF75/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 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.419 1.4139 1.4387 1.4467 1.7104 1.4513 0.966 0.9861 1.0521 0.9668 0.9671 0.9668 0.9708 1.0365 1.0284 1.0341 1.5203 1.5055 1.5098 0.9673 0.9735 0.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 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 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1769 107.7546 111.7161 107.965 108.9408 111.1971 119.4021 116.7731 112.6028 110.6624 108.577 105.2286 108.413 108.8455 105.0365 109.7221 111.3693 105.3327 111.1347 111.4265 105.684 100.4252 111.367 105.6148 101.5949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 13 11 13 4 5 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 23 1 1 22 20 23 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1435 179.8041 169.512 171.7483 179.4885 179.792 178.3035 177.9795 178.2627 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 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -56.4804 61.3212 -179.224 174.0987 -56.2462 53.4018 -176.9431 -65.4694 64.1856 137.2343 22.9335 -139.2079 -24.3385 90.211 -154.9195 -117.285 -6.6734 -2.4646 108.147 138.7072 -103.8897 -106.6459 10.7572 -109.5273 1.2732 135.4488 -113.7507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00132 0.00184 0.00279 0.00323 0.00561 0.00880 0.00977 0.01082 0.01166 0.01445 0.01527 0.01943 0.02169 0.02306 0.02346 0.02513 0.02761 0.02855 0.02872 0.02993 0.03399 0.03745 0.03865 0.04034 0.04059 0.04713 0.04829 0.05446 0.05652 0.06426 0.07414 0.07775 0.08003 0.08474 0.08768 0.08803 0.09198 0.09482 0.09972 0.10752 0.13816 0.17094 0.19106 0.24542 0.25792 0.29630 0.30996 0.34160 0.34576 0.35822 0.38488 0.44255 0.48561 0.48687 0.50910 0.52067 0.52154 0.52206 0.52243 0.52255 0.71960 0.79296 Angle between quadratic step and forces= 66.18 degrees. 1 2 0.00063879 0.00000100 0.00000027 0.00000006 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 2.68154 2.67196 2.71873 2.73394 3.23224 2.74257 1.82550 1.86350 1.98809 1.82704 1.82761 1.82707 1.83458 1.95868 1.94333 1.95407 2.87293 2.84506 2.85319 1.82785 1.83969 1.84032 1.90550 1.88067 1.94981 1.88434 1.90138 1.94075 2.08396 2.03808 1.96529 1.93142 1.89503 1.83659 1.89216 1.89971 1.83323 1.91501 1.94376 1.83840 1.93967 1.94476 1.84453 1.75275 1.94372 1.84333 1.77317 2.89869 3.03938 3.13817 2.95854 2.99757 3.13267 3.13796 3.11198 3.10633 3.11127 -0.98577 1.07026 -3.12805 3.03860 -0.98168 0.93204 -3.08824 -1.14266 1.12025 2.39519 0.40026 -2.42964 -0.42479 1.57448 -2.70386 -2.04701 -0.11647 -0.04302 1.88752 2.42090 -1.81322 -1.86132 0.18775 -1.91161 0.02222 2.36403 -1.98532 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -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 0.00003 -0.00002 0.00001 -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 0.00000 -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 -0.00014 -0.00000 0.00016 0.00001 -0.00114 0.00050 -0.00002 0.00007 -0.00020 0.00001 0.00000 0.00000 0.00000 0.00020 0.00000 -0.00003 -0.00017 -0.00059 0.00007 0.00000 0.00002 -0.00002 0.00011 0.00001 0.00005 -0.00012 -0.00003 -0.00003 0.00013 -0.00003 0.00001 0.00044 -0.00007 -0.00011 -0.00004 0.00017 0.00001 0.00003 0.00105 -0.00008 0.00028 -0.00038 0.00002 0.00010 0.00005 0.00000 0.00002 0.00058 -0.00024 0.00024 0.00023 -0.00003 0.00062 -0.00004 0.00018 -0.00014 0.00004 0.00143 0.00150 0.00137 0.00051 0.00114 0.00036 0.00099 0.00054 0.00117 -0.00086 -0.00121 -0.00008 -0.00025 -0.00048 -0.00065 0.00012 0.00014 0.00005 0.00007 -0.00029 0.00039 -0.00012 0.00056 0.00015 0.00016 -0.00008 -0.00006 -0.00014 -0.00000 0.00016 0.00001 -0.00114 0.00050 -0.00002 0.00007 -0.00020 0.00001 0.00000 0.00000 0.00000 0.00020 0.00000 -0.00003 -0.00017 -0.00059 0.00007 0.00000 0.00002 -0.00002 0.00011 0.00001 0.00005 -0.00012 -0.00003 -0.00003 0.00013 -0.00003 0.00001 0.00044 -0.00007 -0.00011 -0.00004 0.00017 0.00001 0.00003 0.00105 -0.00008 0.00028 -0.00038 0.00002 0.00010 0.00005 0.00000 0.00002 0.00058 -0.00024 0.00024 0.00023 -0.00003 0.00062 -0.00004 0.00018 -0.00014 0.00004 0.00143 0.00150 0.00137 0.00051 0.00114 0.00036 0.00099 0.00054 0.00117 -0.00086 -0.00121 -0.00008 -0.00025 -0.00048 -0.00065 0.00012 0.00014 0.00005 0.00007 -0.00029 0.00039 -0.00012 0.00056 0.00015 0.00016 -0.00008 -0.00006 2.68140 2.67195 2.71889 2.73395 3.23110 2.74307 1.82548 1.86357 1.98790 1.82705 1.82761 1.82707 1.83458 1.95888 1.94333 1.95405 2.87276 2.84446 2.85326 1.82786 1.83971 1.84030 1.90560 1.88069 1.94986 1.88423 1.90135 1.94072 2.08409 2.03804 1.96530 1.93187 1.89496 1.83647 1.89213 1.89989 1.83324 1.91504 1.94481 1.83832 1.93994 1.94438 1.84456 1.75285 1.94377 1.84333 1.77318 2.89927 3.03914 3.13842 2.95878 2.99754 3.13329 3.13792 3.11216 3.10618 3.11131 -0.98434 1.07176 -3.12667 3.03911 -0.98054 0.93240 -3.08725 -1.14211 1.12142 2.39433 0.39906 -2.42972 -0.42503 1.57400 -2.70451 -2.04689 -0.11633 -0.04296 1.88759 2.42061 -1.81283 -1.86144 0.18831 -1.91146 0.02238 2.36395 -1.98539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002332 0.000639 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.569652e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 666.3940518109 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) -0.0205231644 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.419009 0.000000 1.413938 2.308884 0.000000 1.438691 2.308355 2.307359 0.000000 1.446739 2.371886 2.328140 2.380770 0.000000 2.722419 3.028669 3.078053 1.710428 3.988465 0.000000 2.467986 3.702491 2.819920 2.983782 1.451305 4.597930 0.000000 4.339933 5.578401 3.347348 4.672131 4.375418 5.429777 3.510654 0.000000 6.241964 6.144482 6.691623 5.096098 7.406856 3.641713 8.025307 8.758061 0.000000 4.039179 3.332849 3.801119 4.289261 5.401509 3.438378 6.405314 6.681528 5.379196 0.000000 3.368076 4.681853 3.450473 3.683215 2.500168 5.192086 1.052052 3.063429 8.551395 7.162451 0.000000 4.021880 5.235757 4.018773 4.543261 2.977329 6.074660 1.643187 3.313367 9.489638 7.783588 0.970818 0.000000 3.532664 3.584189 3.719468 2.678099 4.878559 0.986121 5.538107 6.063851 3.036063 3.044694 6.124264 6.994979 0.000000 4.233661 4.180037 4.632745 3.212590 5.490209 1.638629 6.177046 6.951365 2.078008 3.707823 6.772383 7.673710 1.028364 0.000000 3.361905 4.739568 3.057031 3.626781 2.896189 4.909096 1.659512 2.065160 8.308871 6.786269 1.036490 1.628640 5.772606 6.507098 0.000000 3.436676 3.131321 3.582264 2.973237 4.854252 1.603367 5.713119 6.306520 3.591019 2.068365 6.407283 7.205654 1.034052 1.686561 6.079094 0.000000 5.461681 5.317485 6.048732 4.333120 6.582928 3.008884 7.275561 8.308717 0.967129 4.943446 7.865070 8.788430 2.548452 1.520289 7.701231 3.068780 0.000000 5.744068 5.364233 6.419803 4.760422 6.858518 3.526779 7.703060 8.942264 1.538065 4.914309 8.382436 9.274156 3.041880 2.075401 8.280151 3.275153 0.967258 0.000000 3.636180 4.952756 2.821125 3.794108 3.736066 4.606134 2.893877 0.966828 7.933309 6.232959 2.531373 3.044026 5.303927 6.142965 1.505539 5.623294 7.455036 8.098770 0.000000 2.911743 4.133736 1.908937 3.225131 3.278115 3.954869 2.815426 1.546411 7.410727 5.288205 2.813723 3.376069 4.614634 5.516400 1.935155 4.812669 6.903078 7.481414 0.973521 0.000000 3.630665 2.813538 3.729365 3.727773 4.992541 2.877947 6.079269 6.801147 4.778722 0.966844 6.893669 7.564766 2.537252 3.068752 6.624437 1.509844 4.227844 4.139287 6.236785 5.318157 0.000000 2.856524 1.887171 3.093697 3.225108 4.140874 2.847705 5.311952 6.345644 5.322266 1.545981 6.184835 6.803976 2.844027 3.451857 6.002205 1.954246 4.648703 4.586622 5.778949 4.853660 0.973854 0.000000 2.024973 2.591661 3.185983 2.649525 0.966012 4.277233 2.007205 5.260362 7.429832 5.839364 3.010083 3.454139 5.174495 5.633433 3.604571 5.165560 6.549279 6.751224 4.576769 4.177083 5.300736 4.440730 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:.6492,.7314,-.3946;-.2424,1.8219,-.5663;1.0429,.6623,.9617;-.0678,-.4753,-.7105;1.8294,.8699,-1.2197;-1.5128,-.8379,.1296;2.8768,-.1173,-1.0335;3.4754,-1.2531,2.234;-4.827,-2.264,-.3644;-2.396,1.9255,1.9752;3.5953,-.8496,-.8004;4.4741,-.4374,-.8182;-2.3577,-.8093,.6374;-3.1185,-1.151,.0358;3.3871,-1.1348,.1741;-2.5066,.1907,.8542;-4.2245,-1.69,-.8572;-4.7767,-.9734,-1.1995;2.8306,-1.4423,1.5388;2.1522,-.748,1.613;-2.5418,1.6875,1.0495;-1.7366,1.9654,.5775;1.6176,.9694,-2.157; 1.1924111 0.4249490 0.3929075 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= 2.71D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017262677869 -784.017262678 1 7.814073977512e+02 -3.179090895978e+03 9.472809617386e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 1415577600 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= 2.82D+01 8.93D-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= 1.68D+00 1.51D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.71D-02 1.76D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.47D-05 8.19D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.24D-08 3.18D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.28D-11 9.67D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.61D-14 2.85D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.23D-17 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.012 -1.103 76.606 -0.150 -0.919 77.352 76.430 -1.177 72.864 0.122 -1.066 74.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3613.800S Wed Jun 28 21:05:02 2023 -24.65704 -24.65496 -24.65414 -19.19690 -19.19269 -19.15680 -19.15287 -19.15161 -19.13852 -6.86829 -1.21012 -1.16695 -1.16585 -1.09826 -1.09583 -1.04361 -1.03975 -1.03699 -1.02420 -0.59860 -0.59705 -0.59015 -0.58288 -0.57932 -0.55697 -0.55606 -0.55493 -0.53847 -0.51218 -0.50699 -0.45563 -0.44984 -0.43134 -0.43046 -0.42592 -0.41884 -0.41686 -0.40425 -0.40260 -0.39701 -0.38204 -0.37436 -0.35581 -0.35051 -0.34908 -0.34027 -0.00869 0.01004 0.02257 0.02655 0.05092 0.06620 0.07683 0.09459 0.10901 0.11229 0.12177 0.12464 0.13406 0.13922 0.14659 0.14983 0.15493 0.15625 0.16474 0.17365 0.17653 0.18179 0.18556 0.19369 0.19534 0.20565 0.21305 0.21549 0.22528 0.23298 0.23550 0.24670 0.25209 0.26075 0.26630 0.26947 0.27585 0.28178 0.29575 0.29962 0.30339 0.31047 0.31476 0.33196 0.33337 0.33943 0.35279 0.36199 0.38181 0.38948 0.40486 0.44947 0.45329 0.46200 0.47447 0.48184 0.49003 0.49440 0.49896 0.50181 0.50993 0.51835 0.52323 0.53383 0.53621 0.54375 0.55925 0.60676 0.61174 0.61778 0.64959 0.66579 0.67660 0.74963 0.89294 0.90968 0.91621 0.92613 0.93471 0.94261 0.96272 0.96780 0.97461 0.98355 1.00171 1.00789 1.02631 1.04811 1.04865 1.06581 1.06867 1.08527 1.09656 1.15691 1.16582 1.18477 1.20668 1.22986 1.24521 1.25249 1.27449 1.27709 1.29674 1.32474 1.32936 1.34056 1.35129 1.37028 1.37590 1.37938 1.39360 1.40726 1.42672 1.43860 1.44074 1.44458 1.45805 1.46534 1.47122 1.48593 1.52373 1.54341 1.58276 1.58921 1.61044 1.62331 1.63860 1.66866 1.67532 1.70190 1.72336 1.76970 1.80302 1.81655 1.83976 1.87204 1.92252 1.92636 1.95599 1.96330 1.99456 2.00461 2.03599 2.04428 2.04625 2.09620 2.12392 2.17152 2.19879 2.21724 2.23635 2.25693 2.28802 2.36466 2.37904 2.40837 2.45881 2.53717 2.56229 2.58206 2.61703 2.61845 2.64630 2.68395 2.69088 2.71866 2.75919 2.78239 2.78596 2.80663 3.08938 3.10669 3.11695 3.12874 3.13397 3.15665 3.18377 3.19394 3.21050 3.24565 3.24828 3.27751 3.28049 3.28343 3.31496 3.32433 3.47395 3.48033 3.52273 3.64792 3.65689 3.70070 3.76743 3.79274 3.79769 3.81275 3.81747 3.82559 3.83101 3.84200 3.85055 3.85249 3.86141 3.86621 3.88972 3.90340 3.91359 3.95137 3.95410 4.08219 4.21198 4.21976 4.35674 4.64164 4.64749 4.93912 4.94533 4.96053 5.01381 5.09375 5.09961 5.26298 5.32397 5.35203 5.36893 5.51811 5.57849 5.59913 5.60096 5.65012 5.67856 5.75347 5.76079 6.28935 6.31275 6.36345 6.41031 6.44172 6.48964 6.56221 6.60307 6.63181 14.52528 49.82736 49.83524 49.86533 49.87954 49.89080 49.93142 66.82197 66.83074 66.83780 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 0.965220 -0.438654 -0.447853 -0.451491 -0.767999 0.381012 0.551316 0.336467 0.344339 0.334599 -0.588087 0.369756 -0.640969 0.572464 0.531945 0.527103 -0.644940 0.340120 -0.640902 0.341647 -0.646789 0.343737 0.327962 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 0.965220 -0.438654 -0.447853 -0.451491 -0.440038 0.864930 0.839609 0.039519 0.037212 0.031547 1.00000 -7.65210962e-03 -8.59765859e-01 5.85049672e-01 8.10124058e+01 -1.10311111e+00 7.66060433e+01 -1.50124051e-01 -9.19321398e-01 7.73523716e+01 -0.0011 -0.0005 0.0008 11.3903 12.8597 28.5311 32.3474 36.0992 41.8885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0172627 7.754E-10 9.761E-6 0.1726429 0.1909753 -783.8262873 -783.8253432 -783.8920143 19.3124441,-4.5186116,-14.7938325,-34.1373145,-4.9131921,5.602972 C01 [X(B1F3H13O6)] 0.3329928 0.7378659 -0.6528466 2.4461443 -0.0836774 0.0851172 -0.1949919 2.3349596 -0.0444855 0.0097133 -0.0192233 2.2279086 -1.4068347 -0.1462516 0.0868379 -0.1398511 -0.6733932 0.0839139 0.0870706 0.0947258 -0.6570259 -0.7154402 -0.0096649 0.1252819 -0.0043096 -0.5990911 -0.0265914 0.1784725 -0.061613 -1.3028012 -0.7480026 0.1506125 -0.0736929 0.2236199 -1.4375784 -0.0561205 -0.0711207 -0.0528005 -0.6337305 -1.6651363 0.1371835 -0.0865778 0.1391076 -0.9891939 0.236567 -0.1145241 0.2139112 -0.9321433 0.8029105 -0.3106675 0.1243804 -0.2538372 0.594387 -0.1230797 0.1255847 -0.1622758 0.4475479 1.6546797 0.2150671 -0.5002214 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1809,-.9813,.4318;-1.0979,-1.4595,.8186;.3304,-1.1338,-.9659;.2331,.4245,.7329;1.2451,-1.6991,1.099;-.945,1.4703,.0667;2.6015,-1.3896,.6859;3.1545,-.7451,-2.7204;-2.9558,4.3971,.8747;-3.387,-.4633,-1.3894;3.5428,-1.1308,.2937;4.0828,-1.935,.2293;-1.7579,1.8751,-.3178;-2.1334,2.5628,.3482;3.3528,-.7864,-.6652;-2.4241,1.0911,-.4227;-2.655,3.599,1.3308;-3.4296,3.2693,1.807;2.8156,-.2471,-1.9642;1.8779,-.4961,-1.884;-3.241,-.1774,-.4774;-2.6222,-.8253,-.0955;1.1666,-1.6692,2.0614; 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:.1809,-.9813,.4318;-1.0979,-1.4595,.8186;.3304,-1.1338,-.9659;.2331,.4245,.7329;1.2451,-1.6991,1.099;-.945,1.4703,.0667;2.6015,-1.3896,.6859;3.1545,-.7451,-2.7204;-2.9558,4.3971,.8747;-3.387,-.4633,-1.3894;3.5428,-1.1308,.2937;4.0828,-1.935,.2293;-1.7579,1.8751,-.3178;-2.1334,2.5628,.3482;3.3528,-.7864,-.6652;-2.4241,1.0911,-.4227;-2.655,3.599,1.3308;-3.4297,3.2693,1.807;2.8156,-.2471,-1.9642;1.8779,-.4961,-1.884;-3.241,-.1774,-.4774;-2.6222,-.8253,-.0955;1.1666,-1.6692,2.0614; 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/ CONF75 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 46 666.3940518109 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) -0.0205231644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419009 0.000000 1.413938 2.308884 0.000000 1.438691 2.308355 2.307359 0.000000 1.446739 2.371886 2.328140 2.380770 0.000000 2.722419 3.028669 3.078053 1.710428 3.988465 0.000000 2.467986 3.702491 2.819920 2.983782 1.451305 4.597930 0.000000 4.339933 5.578401 3.347348 4.672131 4.375418 5.429777 3.510654 0.000000 6.241964 6.144482 6.691623 5.096098 7.406856 3.641713 8.025307 8.758061 0.000000 4.039179 3.332849 3.801119 4.289261 5.401509 3.438378 6.405314 6.681528 5.379196 0.000000 3.368076 4.681853 3.450473 3.683215 2.500168 5.192086 1.052052 3.063429 8.551395 7.162451 0.000000 4.021880 5.235757 4.018773 4.543261 2.977329 6.074660 1.643187 3.313367 9.489638 7.783588 0.970818 0.000000 3.532664 3.584189 3.719468 2.678099 4.878559 0.986121 5.538107 6.063851 3.036063 3.044694 6.124264 6.994979 0.000000 4.233661 4.180037 4.632745 3.212590 5.490209 1.638629 6.177046 6.951365 2.078008 3.707823 6.772383 7.673710 1.028364 0.000000 3.361905 4.739568 3.057031 3.626781 2.896189 4.909096 1.659512 2.065160 8.308871 6.786269 1.036490 1.628640 5.772606 6.507098 0.000000 3.436676 3.131321 3.582264 2.973237 4.854252 1.603367 5.713119 6.306520 3.591019 2.068365 6.407283 7.205654 1.034052 1.686561 6.079094 0.000000 5.461681 5.317485 6.048732 4.333120 6.582928 3.008884 7.275561 8.308717 0.967129 4.943446 7.865070 8.788430 2.548452 1.520289 7.701231 3.068780 0.000000 5.744068 5.364233 6.419803 4.760422 6.858518 3.526779 7.703060 8.942264 1.538065 4.914309 8.382436 9.274156 3.041880 2.075401 8.280151 3.275153 0.967258 0.000000 3.636180 4.952756 2.821125 3.794108 3.736066 4.606134 2.893877 0.966828 7.933309 6.232959 2.531373 3.044026 5.303927 6.142965 1.505539 5.623294 7.455036 8.098770 0.000000 2.911743 4.133736 1.908937 3.225131 3.278115 3.954869 2.815426 1.546411 7.410727 5.288205 2.813723 3.376069 4.614634 5.516400 1.935155 4.812669 6.903078 7.481414 0.973521 0.000000 3.630665 2.813538 3.729365 3.727773 4.992541 2.877947 6.079269 6.801147 4.778722 0.966844 6.893669 7.564766 2.537252 3.068752 6.624437 1.509844 4.227844 4.139287 6.236785 5.318157 0.000000 2.856524 1.887171 3.093697 3.225108 4.140874 2.847705 5.311952 6.345644 5.322266 1.545981 6.184835 6.803976 2.844027 3.451857 6.002205 1.954246 4.648703 4.586622 5.778949 4.853660 0.973854 0.000000 2.024973 2.591661 3.185983 2.649525 0.966012 4.277233 2.007205 5.260362 7.429832 5.839364 3.010083 3.454139 5.174495 5.633433 3.604571 5.165560 6.549279 6.751224 4.576769 4.177083 5.300736 4.440730 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:.6492,.7314,-.3946;-.2424,1.8219,-.5663;1.0429,.6623,.9617;-.0678,-.4753,-.7105;1.8294,.8699,-1.2197;-1.5128,-.8379,.1296;2.8768,-.1173,-1.0335;3.4754,-1.2531,2.234;-4.827,-2.264,-.3644;-2.396,1.9255,1.9752;3.5953,-.8496,-.8004;4.4741,-.4374,-.8182;-2.3577,-.8093,.6374;-3.1185,-1.151,.0358;3.3871,-1.1348,.1741;-2.5066,.1907,.8542;-4.2245,-1.69,-.8572;-4.7767,-.9734,-1.1995;2.8306,-1.4423,1.5388;2.1522,-.748,1.613;-2.5418,1.6875,1.0495;-1.7366,1.9654,.5775;1.6176,.9694,-2.157; 1.1924111 0.4249490 0.3929075 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= 2.71D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017262677881 -784.017262678 1 7.814074024044e+02 -3.179090898090e+03 9.472809591974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT65.900S Wed Jun 28 21:05:10 2023 -24.65704 -24.65496 -24.65414 -19.19690 -19.19269 -19.15680 -19.15287 -19.15161 -19.13852 -6.86829 -1.21012 -1.16695 -1.16585 -1.09826 -1.09583 -1.04361 -1.03975 -1.03699 -1.02420 -0.59860 -0.59705 -0.59015 -0.58288 -0.57932 -0.55697 -0.55606 -0.55493 -0.53847 -0.51218 -0.50699 -0.45563 -0.44984 -0.43134 -0.43046 -0.42592 -0.41884 -0.41686 -0.40425 -0.40260 -0.39701 -0.38204 -0.37436 -0.35581 -0.35051 -0.34908 -0.34027 -0.00869 0.01004 0.02257 0.02655 0.05092 0.06620 0.07683 0.09459 0.10901 0.11229 0.12177 0.12464 0.13406 0.13922 0.14659 0.14983 0.15493 0.15625 0.16474 0.17365 0.17653 0.18179 0.18556 0.19369 0.19534 0.20565 0.21305 0.21549 0.22528 0.23298 0.23550 0.24670 0.25209 0.26075 0.26630 0.26947 0.27585 0.28178 0.29575 0.29962 0.30339 0.31047 0.31476 0.33196 0.33337 0.33943 0.35279 0.36199 0.38181 0.38948 0.40486 0.44947 0.45329 0.46200 0.47447 0.48184 0.49003 0.49440 0.49896 0.50181 0.50993 0.51835 0.52323 0.53383 0.53621 0.54375 0.55925 0.60676 0.61174 0.61778 0.64959 0.66579 0.67660 0.74963 0.89294 0.90968 0.91621 0.92613 0.93471 0.94261 0.96272 0.96780 0.97461 0.98355 1.00171 1.00789 1.02631 1.04811 1.04865 1.06581 1.06867 1.08527 1.09656 1.15691 1.16582 1.18477 1.20668 1.22986 1.24521 1.25249 1.27449 1.27709 1.29674 1.32474 1.32936 1.34056 1.35129 1.37028 1.37590 1.37938 1.39360 1.40726 1.42672 1.43860 1.44074 1.44458 1.45805 1.46534 1.47122 1.48593 1.52373 1.54341 1.58276 1.58921 1.61044 1.62331 1.63860 1.66866 1.67532 1.70190 1.72336 1.76970 1.80302 1.81655 1.83976 1.87204 1.92252 1.92636 1.95599 1.96330 1.99456 2.00461 2.03599 2.04428 2.04625 2.09620 2.12392 2.17152 2.19879 2.21724 2.23635 2.25693 2.28802 2.36466 2.37904 2.40837 2.45881 2.53717 2.56229 2.58206 2.61703 2.61845 2.64630 2.68395 2.69088 2.71866 2.75919 2.78239 2.78596 2.80663 3.08938 3.10669 3.11695 3.12874 3.13397 3.15665 3.18377 3.19394 3.21050 3.24565 3.24828 3.27751 3.28049 3.28343 3.31496 3.32433 3.47395 3.48033 3.52273 3.64792 3.65689 3.70070 3.76743 3.79274 3.79769 3.81275 3.81747 3.82559 3.83101 3.84200 3.85055 3.85249 3.86141 3.86621 3.88972 3.90340 3.91359 3.95137 3.95410 4.08219 4.21198 4.21976 4.35674 4.64164 4.64749 4.93912 4.94533 4.96053 5.01381 5.09375 5.09961 5.26298 5.32397 5.35203 5.36893 5.51811 5.57849 5.59913 5.60096 5.65012 5.67856 5.75347 5.76079 6.28935 6.31275 6.36345 6.41031 6.44172 6.48964 6.56221 6.60307 6.63181 14.52528 49.82736 49.83524 49.86533 49.87954 49.89080 49.93142 66.82197 66.83074 66.83780 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 0.965220 -0.438654 -0.447853 -0.451491 -0.768000 0.381012 0.551316 0.336467 0.344339 0.334599 -0.588087 0.369756 -0.640969 0.572464 0.531945 0.527103 -0.644940 0.340120 -0.640902 0.341647 -0.646789 0.343737 0.327962 1.00000 -0.0195 -2.1853 1.4870 2.6433 35.6931 -61.8750 -44.3015 7.5792 -0.5443 0.4727 59.1875 -38.3805 -20.8070 7.5792 -0.5443 0.4727 -25.2762 -4.7918 13.4138 -34.3653 -85.9104 -3.1934 21.2931 17.9044 13.0623 -18.2532 -132.9482 -584.1611 -277.8094 290.8339 143.2829 73.3895 26.5374 4.5486 -7.1910 -375.4633 -283.5851 -153.6242 -27.2725 -27.0217 -45.4600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF75 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172627 RMSD=9.559e-10 Dipole=0.3329927,0.7378661,-0.6528466 Quadrupole=19.3124464,-4.5186132,-14.7938332,-34.1373154,-4.913192,5.6029722 PG=C01 [X(B1F3H13O6)] 0 0.1808593694 -0.9813190403 0.4317970545 0 -1.0979240193 -1.459502971 0.8186295607 0 0.3304448883 -1.1337682404 -0.965916557 0 0.2330812954 0.4245317321 0.7329442782 0 1.2451097515 -1.6991072892 1.0990328096 0 -0.9450148172 1.4703429438 0.0666622699 0 2.6015290836 -1.3896347141 0.6859486221 0 3.1545074513 -0.7451490536 -2.7204494053 0 -2.9557594142 4.3971134918 0.8747430963 0 -3.3870283662 -0.463276519 -1.3894048878 0 3.5427819299 -1.1307891656 0.2937038624 0 4.0827855023 -1.9349873333 0.2292939208 0 -1.7579275527 1.8750649639 -0.3177943568 0 -2.1334353472 2.562821827 0.348175983 0 3.3527525755 -0.7863660674 -0.6652397252 0 -2.4240553776 1.091138078 -0.4226513357 0 -2.6550008421 3.599041452 1.3307727727 0 -3.4296499445 3.2692651634 1.8069607242 0 2.8156042754 -0.2471349486 -1.9642195232 0 1.8778932507 -0.4961468138 -1.8840038569 0 -3.2409630963 -0.1774411201 -0.4774017218 0 -2.6222282754 -0.8253198618 -0.0955493464 0 1.1666477875 -1.6691897575 2.0613886536 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:.1809,-.9813,.4318;-1.0979,-1.4595,.8186;.3304,-1.1338,-.9659;.2331,.4245,.7329;1.2451,-1.6991,1.099;-.945,1.4703,.0667;2.6015,-1.3896,.6859;3.1545,-.7451,-2.7204;-2.9558,4.3971,.8747;-3.387,-.4633,-1.3894;3.5428,-1.1308,.2937;4.0828,-1.935,.2293;-1.7579,1.8751,-.3178;-2.1334,2.5628,.3482;3.3528,-.7864,-.6652;-2.4241,1.0911,-.4227;-2.655,3.599,1.3308;-3.4297,3.2693,1.807;2.8156,-.2471,-1.9642;1.8779,-.4961,-1.884;-3.241,-.1774,-.4774;-2.6222,-.8253,-.0955;1.1666,-1.6692,2.0614; 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/ CONF75 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 46 666.3940518109 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) -0.0205231644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419009 0.000000 1.413938 2.308884 0.000000 1.438691 2.308355 2.307359 0.000000 1.446739 2.371886 2.328140 2.380770 0.000000 2.722419 3.028669 3.078053 1.710428 3.988465 0.000000 2.467986 3.702491 2.819920 2.983782 1.451305 4.597930 0.000000 4.339933 5.578401 3.347348 4.672131 4.375418 5.429777 3.510654 0.000000 6.241964 6.144482 6.691623 5.096098 7.406856 3.641713 8.025307 8.758061 0.000000 4.039179 3.332849 3.801119 4.289261 5.401509 3.438378 6.405314 6.681528 5.379196 0.000000 3.368076 4.681853 3.450473 3.683215 2.500168 5.192086 1.052052 3.063429 8.551395 7.162451 0.000000 4.021880 5.235757 4.018773 4.543261 2.977329 6.074660 1.643187 3.313367 9.489638 7.783588 0.970818 0.000000 3.532664 3.584189 3.719468 2.678099 4.878559 0.986121 5.538107 6.063851 3.036063 3.044694 6.124264 6.994979 0.000000 4.233661 4.180037 4.632745 3.212590 5.490209 1.638629 6.177046 6.951365 2.078008 3.707823 6.772383 7.673710 1.028364 0.000000 3.361905 4.739568 3.057031 3.626781 2.896189 4.909096 1.659512 2.065160 8.308871 6.786269 1.036490 1.628640 5.772606 6.507098 0.000000 3.436676 3.131321 3.582264 2.973237 4.854252 1.603367 5.713119 6.306520 3.591019 2.068365 6.407283 7.205654 1.034052 1.686561 6.079094 0.000000 5.461681 5.317485 6.048732 4.333120 6.582928 3.008884 7.275561 8.308717 0.967129 4.943446 7.865070 8.788430 2.548452 1.520289 7.701231 3.068780 0.000000 5.744068 5.364233 6.419803 4.760422 6.858518 3.526779 7.703060 8.942264 1.538065 4.914309 8.382436 9.274156 3.041880 2.075401 8.280151 3.275153 0.967258 0.000000 3.636180 4.952756 2.821125 3.794108 3.736066 4.606134 2.893877 0.966828 7.933309 6.232959 2.531373 3.044026 5.303927 6.142965 1.505539 5.623294 7.455036 8.098770 0.000000 2.911743 4.133736 1.908937 3.225131 3.278115 3.954869 2.815426 1.546411 7.410727 5.288205 2.813723 3.376069 4.614634 5.516400 1.935155 4.812669 6.903078 7.481414 0.973521 0.000000 3.630665 2.813538 3.729365 3.727773 4.992541 2.877947 6.079269 6.801147 4.778722 0.966844 6.893669 7.564766 2.537252 3.068752 6.624437 1.509844 4.227844 4.139287 6.236785 5.318157 0.000000 2.856524 1.887171 3.093697 3.225108 4.140874 2.847705 5.311952 6.345644 5.322266 1.545981 6.184835 6.803976 2.844027 3.451857 6.002205 1.954246 4.648703 4.586622 5.778949 4.853660 0.973854 0.000000 2.024973 2.591661 3.185983 2.649525 0.966012 4.277233 2.007205 5.260362 7.429832 5.839364 3.010083 3.454139 5.174495 5.633433 3.604571 5.165560 6.549279 6.751224 4.576769 4.177083 5.300736 4.440730 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:.6492,.7314,-.3946;-.2424,1.8219,-.5663;1.0429,.6623,.9617;-.0678,-.4753,-.7105;1.8294,.8699,-1.2197;-1.5128,-.8379,.1296;2.8768,-.1173,-1.0335;3.4754,-1.2531,2.234;-4.827,-2.264,-.3644;-2.396,1.9255,1.9752;3.5953,-.8496,-.8004;4.4741,-.4374,-.8182;-2.3577,-.8093,.6374;-3.1185,-1.151,.0358;3.3871,-1.1348,.1741;-2.5066,.1907,.8542;-4.2245,-1.69,-.8572;-4.7767,-.9734,-1.1995;2.8306,-1.4423,1.5388;2.1522,-.748,1.613;-2.5418,1.6875,1.0495;-1.7366,1.9654,.5775;1.6176,.9694,-2.157; 1.1924111 0.4249490 0.3929075 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= 2.71D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017262677881 -784.017262678 1 7.814074024044e+02 -3.179090898090e+03 9.472809591974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1010.300S Wed Jun 28 21:07:34 2023 -24.65704 -24.65496 -24.65414 -19.19690 -19.19269 -19.15680 -19.15287 -19.15161 -19.13852 -6.86829 -1.21012 -1.16695 -1.16585 -1.09826 -1.09583 -1.04361 -1.03975 -1.03699 -1.02420 -0.59860 -0.59705 -0.59015 -0.58288 -0.57932 -0.55697 -0.55606 -0.55493 -0.53847 -0.51218 -0.50699 -0.45563 -0.44984 -0.43134 -0.43046 -0.42592 -0.41884 -0.41686 -0.40425 -0.40260 -0.39701 -0.38204 -0.37436 -0.35581 -0.35051 -0.34908 -0.34027 -0.00869 0.01004 0.02257 0.02655 0.05092 0.06620 0.07683 0.09459 0.10901 0.11229 0.12177 0.12464 0.13406 0.13922 0.14659 0.14983 0.15493 0.15625 0.16474 0.17365 0.17653 0.18179 0.18556 0.19369 0.19534 0.20565 0.21305 0.21549 0.22528 0.23298 0.23550 0.24670 0.25209 0.26075 0.26630 0.26947 0.27585 0.28178 0.29575 0.29962 0.30339 0.31047 0.31476 0.33196 0.33337 0.33943 0.35279 0.36199 0.38181 0.38948 0.40486 0.44947 0.45329 0.46200 0.47447 0.48184 0.49003 0.49440 0.49896 0.50181 0.50993 0.51835 0.52323 0.53383 0.53621 0.54375 0.55925 0.60676 0.61174 0.61778 0.64959 0.66579 0.67660 0.74963 0.89294 0.90968 0.91621 0.92613 0.93471 0.94261 0.96272 0.96780 0.97461 0.98355 1.00171 1.00789 1.02631 1.04811 1.04865 1.06581 1.06867 1.08527 1.09656 1.15691 1.16582 1.18477 1.20668 1.22986 1.24521 1.25249 1.27449 1.27709 1.29674 1.32474 1.32936 1.34056 1.35129 1.37028 1.37590 1.37938 1.39360 1.40726 1.42672 1.43860 1.44074 1.44458 1.45805 1.46534 1.47122 1.48593 1.52373 1.54341 1.58276 1.58921 1.61044 1.62331 1.63860 1.66866 1.67532 1.70190 1.72336 1.76970 1.80302 1.81655 1.83976 1.87204 1.92252 1.92636 1.95599 1.96330 1.99456 2.00461 2.03599 2.04428 2.04625 2.09620 2.12392 2.17152 2.19879 2.21724 2.23635 2.25693 2.28802 2.36466 2.37904 2.40837 2.45881 2.53717 2.56229 2.58206 2.61703 2.61845 2.64630 2.68395 2.69088 2.71866 2.75919 2.78239 2.78596 2.80663 3.08938 3.10669 3.11695 3.12874 3.13397 3.15665 3.18377 3.19394 3.21050 3.24565 3.24828 3.27751 3.28049 3.28343 3.31496 3.32433 3.47395 3.48033 3.52273 3.64792 3.65689 3.70070 3.76743 3.79274 3.79769 3.81275 3.81747 3.82559 3.83101 3.84200 3.85055 3.85249 3.86141 3.86621 3.88972 3.90340 3.91359 3.95137 3.95410 4.08219 4.21198 4.21976 4.35674 4.64164 4.64749 4.93912 4.94533 4.96053 5.01381 5.09375 5.09961 5.26298 5.32397 5.35203 5.36893 5.51811 5.57849 5.59913 5.60096 5.65012 5.67856 5.75347 5.76079 6.28935 6.31275 6.36345 6.41031 6.44172 6.48964 6.56221 6.60307 6.63181 14.52528 49.82736 49.83524 49.86533 49.87954 49.89080 49.93142 66.82197 66.83074 66.83780 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 0.965220 -0.438654 -0.447853 -0.451491 -0.768000 0.381012 0.551316 0.336467 0.344339 0.334599 -0.588087 0.369756 -0.640969 0.572464 0.531945 0.527103 -0.644940 0.340120 -0.640902 0.341647 -0.646789 0.343737 0.327962 1.00000 -0.0195 -2.1853 1.4870 2.6433 35.6931 -61.8750 -44.3015 7.5792 -0.5443 0.4727 59.1875 -38.3805 -20.8070 7.5792 -0.5443 0.4727 -25.2762 -4.7918 13.4138 -34.3653 -85.9104 -3.1934 21.2931 17.9044 13.0623 -18.2532 -132.9482 -584.1611 -277.8094 290.8339 143.2829 73.3895 26.5374 4.5486 -7.1910 -375.4633 -283.5851 -153.6242 -27.2725 -27.0217 -45.4600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF75 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172627 RMSD=9.559e-10 Dipole=0.3329927,0.7378661,-0.6528466 Quadrupole=19.3124464,-4.5186132,-14.7938332,-34.1373154,-4.913192,5.6029722 PG=C01 [X(B1F3H13O6)] 0 0.1808593694 -0.9813190403 0.4317970545 0 -1.0979240193 -1.459502971 0.8186295607 0 0.3304448883 -1.1337682404 -0.965916557 0 0.2330812954 0.4245317321 0.7329442782 0 1.2451097515 -1.6991072892 1.0990328096 0 -0.9450148172 1.4703429438 0.0666622699 0 2.6015290836 -1.3896347141 0.6859486221 0 3.1545074513 -0.7451490536 -2.7204494053 0 -2.9557594142 4.3971134918 0.8747430963 0 -3.3870283662 -0.463276519 -1.3894048878 0 3.5427819299 -1.1307891656 0.2937038624 0 4.0827855023 -1.9349873333 0.2292939208 0 -1.7579275527 1.8750649639 -0.3177943568 0 -2.1334353472 2.562821827 0.348175983 0 3.3527525755 -0.7863660674 -0.6652397252 0 -2.4240553776 1.091138078 -0.4226513357 0 -2.6550008421 3.599041452 1.3307727727 0 -3.4296499445 3.2692651634 1.8069607242 0 2.8156042754 -0.2471349486 -1.9642195232 0 1.8778932507 -0.4961468138 -1.8840038569 0 -3.2409630963 -0.1774411201 -0.4774017218 0 -2.6222282754 -0.8253198618 -0.0955493464 0 1.1666477875 -1.6691897575 2.0613886536 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:.1809,-.9813,.4318;-1.0979,-1.4595,.8186;.3304,-1.1338,-.9659;.2331,.4245,.7329;1.2451,-1.6991,1.099;-.945,1.4703,.0667;2.6015,-1.3896,.6859;3.1545,-.7451,-2.7204;-2.9558,4.3971,.8747;-3.387,-.4633,-1.3894;3.5428,-1.1308,.2937;4.0828,-1.935,.2293;-1.7579,1.8751,-.3178;-2.1334,2.5628,.3482;3.3528,-.7864,-.6652;-2.4241,1.0911,-.4227;-2.655,3.599,1.3308;-3.4297,3.2693,1.807;2.8156,-.2471,-1.9642;1.8779,-.4961,-1.884;-3.241,-.1774,-.4774;-2.6222,-.8253,-.0955;1.1666,-1.6692,2.0614; 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/ CONF75 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 46 666.3940518109 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) -0.0205231644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419009 0.000000 1.413938 2.308884 0.000000 1.438691 2.308355 2.307359 0.000000 1.446739 2.371886 2.328140 2.380770 0.000000 2.722419 3.028669 3.078053 1.710428 3.988465 0.000000 2.467986 3.702491 2.819920 2.983782 1.451305 4.597930 0.000000 4.339933 5.578401 3.347348 4.672131 4.375418 5.429777 3.510654 0.000000 6.241964 6.144482 6.691623 5.096098 7.406856 3.641713 8.025307 8.758061 0.000000 4.039179 3.332849 3.801119 4.289261 5.401509 3.438378 6.405314 6.681528 5.379196 0.000000 3.368076 4.681853 3.450473 3.683215 2.500168 5.192086 1.052052 3.063429 8.551395 7.162451 0.000000 4.021880 5.235757 4.018773 4.543261 2.977329 6.074660 1.643187 3.313367 9.489638 7.783588 0.970818 0.000000 3.532664 3.584189 3.719468 2.678099 4.878559 0.986121 5.538107 6.063851 3.036063 3.044694 6.124264 6.994979 0.000000 4.233661 4.180037 4.632745 3.212590 5.490209 1.638629 6.177046 6.951365 2.078008 3.707823 6.772383 7.673710 1.028364 0.000000 3.361905 4.739568 3.057031 3.626781 2.896189 4.909096 1.659512 2.065160 8.308871 6.786269 1.036490 1.628640 5.772606 6.507098 0.000000 3.436676 3.131321 3.582264 2.973237 4.854252 1.603367 5.713119 6.306520 3.591019 2.068365 6.407283 7.205654 1.034052 1.686561 6.079094 0.000000 5.461681 5.317485 6.048732 4.333120 6.582928 3.008884 7.275561 8.308717 0.967129 4.943446 7.865070 8.788430 2.548452 1.520289 7.701231 3.068780 0.000000 5.744068 5.364233 6.419803 4.760422 6.858518 3.526779 7.703060 8.942264 1.538065 4.914309 8.382436 9.274156 3.041880 2.075401 8.280151 3.275153 0.967258 0.000000 3.636180 4.952756 2.821125 3.794108 3.736066 4.606134 2.893877 0.966828 7.933309 6.232959 2.531373 3.044026 5.303927 6.142965 1.505539 5.623294 7.455036 8.098770 0.000000 2.911743 4.133736 1.908937 3.225131 3.278115 3.954869 2.815426 1.546411 7.410727 5.288205 2.813723 3.376069 4.614634 5.516400 1.935155 4.812669 6.903078 7.481414 0.973521 0.000000 3.630665 2.813538 3.729365 3.727773 4.992541 2.877947 6.079269 6.801147 4.778722 0.966844 6.893669 7.564766 2.537252 3.068752 6.624437 1.509844 4.227844 4.139287 6.236785 5.318157 0.000000 2.856524 1.887171 3.093697 3.225108 4.140874 2.847705 5.311952 6.345644 5.322266 1.545981 6.184835 6.803976 2.844027 3.451857 6.002205 1.954246 4.648703 4.586622 5.778949 4.853660 0.973854 0.000000 2.024973 2.591661 3.185983 2.649525 0.966012 4.277233 2.007205 5.260362 7.429832 5.839364 3.010083 3.454139 5.174495 5.633433 3.604571 5.165560 6.549279 6.751224 4.576769 4.177083 5.300736 4.440730 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:.6492,.7314,-.3946;-.2424,1.8219,-.5663;1.0429,.6623,.9617;-.0678,-.4753,-.7105;1.8294,.8699,-1.2197;-1.5128,-.8379,.1296;2.8768,-.1173,-1.0335;3.4754,-1.2531,2.234;-4.827,-2.264,-.3644;-2.396,1.9255,1.9752;3.5953,-.8496,-.8004;4.4741,-.4374,-.8182;-2.3577,-.8093,.6374;-3.1185,-1.151,.0358;3.3871,-1.1348,.1741;-2.5066,.1907,.8542;-4.2245,-1.69,-.8572;-4.7767,-.9734,-1.1995;2.8306,-1.4423,1.5388;2.1522,-.748,1.613;-2.5418,1.6875,1.0495;-1.7366,1.9654,.5775;1.6176,.9694,-2.157; 1.1924111 0.4249490 0.3929075 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= 6.38D-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= 550 550 550 550 550 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022173763919 -784.055689387773 -0.033515623855 -784.055838191103 -0.000148803329 -784.055987688277 -0.000149497174 -784.055995282431 -0.000007594154 -784.055996084610 -0.000000802180 -784.055996105441 -0.000000020831 -784.055996113505 -0.000000008064 -784.055996113530 -0.000000000025 -784.055996114 9 7.812943582543e+02 -3.179273869901e+03 9.475382417225e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1221.900S Wed Jun 28 21:10:07 2023 -24.65522 -24.65299 -24.65225 -19.19636 -19.19210 -19.15650 -19.15259 -19.15130 -19.13681 -6.85816 -1.20639 -1.16398 -1.16292 -1.09712 -1.09472 -1.04255 -1.03852 -1.03579 -1.02164 -0.59646 -0.59569 -0.58849 -0.58161 -0.57735 -0.55560 -0.55492 -0.55338 -0.53547 -0.50926 -0.50401 -0.45485 -0.44911 -0.43064 -0.42997 -0.42495 -0.41869 -0.41633 -0.40438 -0.40191 -0.39614 -0.38129 -0.37329 -0.35610 -0.35066 -0.34924 -0.33974 -0.00950 0.00961 0.02180 0.02575 0.04988 0.06410 0.07446 0.09273 0.10677 0.10992 0.11792 0.12099 0.13037 0.13476 0.14332 0.14609 0.15201 0.15367 0.16312 0.16904 0.17343 0.17900 0.18269 0.18665 0.19286 0.20183 0.20985 0.21019 0.22137 0.22442 0.22734 0.24220 0.24505 0.25139 0.25332 0.26247 0.26853 0.27464 0.28184 0.28961 0.29616 0.30214 0.30630 0.31699 0.32489 0.32799 0.33842 0.35421 0.36821 0.37353 0.38754 0.39396 0.40998 0.41935 0.44167 0.44505 0.46026 0.46406 0.47312 0.47880 0.48186 0.48564 0.49307 0.50489 0.50939 0.51350 0.51808 0.53753 0.53776 0.56049 0.57122 0.58708 0.59956 0.60274 0.61118 0.63187 0.63851 0.64180 0.65203 0.66326 0.67066 0.68297 0.69331 0.70351 0.71173 0.73026 0.76487 0.77797 0.78992 0.79414 0.80559 0.81038 0.81175 0.82393 0.82909 0.84210 0.85808 0.87137 0.88434 0.88588 0.89420 0.91884 0.92150 0.94253 0.95186 0.96857 0.97603 0.98796 0.99553 1.00289 1.00855 1.01379 1.02778 1.03022 1.03753 1.04917 1.05726 1.07197 1.08504 1.09524 1.10049 1.11278 1.11947 1.12399 1.12839 1.14164 1.15608 1.17036 1.18775 1.19649 1.20234 1.21415 1.22100 1.22287 1.23291 1.24713 1.25851 1.26413 1.27546 1.29066 1.30033 1.31022 1.31541 1.32831 1.33561 1.34365 1.35383 1.36511 1.37289 1.38858 1.40662 1.42251 1.43027 1.43607 1.44840 1.45274 1.47226 1.48437 1.49769 1.50187 1.51663 1.51711 1.52947 1.54327 1.55216 1.56449 1.58126 1.58389 1.60653 1.61746 1.63051 1.64385 1.65693 1.66263 1.66403 1.68714 1.70738 1.71714 1.72459 1.73787 1.75010 1.78558 1.80335 1.82939 1.85143 1.87286 1.90056 1.91674 1.92448 1.96245 1.98235 2.01949 2.05994 2.08518 2.16695 2.20177 2.20699 2.23596 2.24263 2.25608 2.28744 2.32906 2.35880 2.44844 2.51587 2.54484 2.58411 2.65863 2.66645 2.69081 2.69763 2.73543 2.75124 2.75837 2.77092 2.78917 2.79052 2.80812 2.85644 2.89771 2.92105 2.93660 2.98401 3.00626 3.03041 3.10950 3.12454 3.13657 3.16116 3.17004 3.18844 3.22699 3.24552 3.26094 3.27897 3.28625 3.29228 3.30374 3.32977 3.34660 3.36020 3.37162 3.38405 3.39953 3.41934 3.44075 3.45738 3.46158 3.47855 3.49447 3.50626 3.51742 3.55369 3.56641 3.59498 3.65233 3.70382 3.72548 3.73199 3.83540 3.85771 3.89346 3.90734 3.96519 3.98304 4.00522 4.01330 4.01391 4.04761 4.06323 4.07707 4.10236 4.13589 4.14157 4.17923 4.21131 4.22672 4.28693 4.29718 4.33472 4.34259 4.35734 4.37722 4.53118 4.54423 4.59216 4.60087 4.62482 4.65335 4.65568 4.67218 4.69743 4.71835 4.72712 4.74060 4.74699 4.77555 4.78525 4.79205 4.82110 4.84425 4.86301 4.88253 4.89583 4.91340 4.92889 4.94565 4.95624 4.98015 4.98619 5.01546 5.03734 5.05348 5.07465 5.08680 5.10355 5.11077 5.11324 5.12300 5.13747 5.14707 5.16159 5.18054 5.19045 5.21749 5.22944 5.25394 5.26207 5.27294 5.28839 5.29314 5.29972 5.35657 5.37888 5.39540 5.39838 5.40682 5.42749 5.43266 5.45063 5.47508 5.49383 5.50150 5.57409 5.57668 5.58234 5.59572 5.60850 5.62683 5.63427 5.65907 5.66786 5.71616 5.71909 5.73583 5.73825 5.75262 5.83425 5.85313 5.89145 5.93229 5.94390 6.14689 6.41188 6.43491 6.46180 6.52832 6.54567 6.56798 6.64337 6.64599 6.65234 6.65759 6.68339 6.69436 6.70035 6.70865 6.73596 6.75027 6.77849 6.78538 6.81737 6.86164 6.87711 6.92851 6.94227 6.96923 6.97549 6.99485 7.00451 7.00886 7.03094 7.06827 7.08383 7.09569 7.13502 7.15515 7.20683 7.31348 7.35290 7.38137 7.44051 7.45604 7.66279 8.04578 8.06019 14.35490 14.36257 14.37079 14.37802 14.38021 14.38839 14.39318 14.39915 14.40141 14.40798 14.41406 14.41706 14.43246 14.44266 14.46815 14.47128 14.47888 14.54204 14.64092 14.66177 14.66246 14.67746 14.81329 14.82277 14.90823 14.92821 14.96463 15.04330 15.04612 15.04800 16.02349 19.33366 19.34333 19.34954 19.36278 19.39039 19.40469 19.41143 19.42292 19.45330 19.52896 19.54232 19.55381 19.56923 19.62527 19.64010 49.93921 49.95720 49.98796 50.02704 50.03261 50.16101 66.97191 67.05668 67.06002 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 1.313377 -0.483121 -0.495933 -0.490897 -1.051454 0.423376 0.717706 0.296224 0.312726 0.299087 -0.699382 0.316798 -0.786620 0.668883 0.641338 0.654340 -0.629643 0.307453 -0.696226 0.393543 -0.713451 0.394104 0.307769 1.00000 -0.0743 -2.3809 1.3939 2.7599 35.3354 -60.9133 -44.0829 7.1129 -0.6989 0.4852 58.5557 -37.6931 -20.8626 7.1129 -0.6989 0.4852 -24.3083 -6.1369 12.8860 -33.7274 -85.7516 -3.6162 20.6516 17.1139 12.8031 -18.1892 -154.9442 -579.5769 -278.4859 279.2758 137.5975 71.5921 25.4244 3.9009 -6.6506 -368.5932 -282.4125 -152.0941 -25.7308 -25.9117 -45.2345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF75 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0559961 RMSD=7.350e-09 Dipole=0.3594474,0.8152825,-0.6206241 Quadrupole=19.4335496,-4.5710116,-14.862538,-33.5564515,-4.8405657,5.4563075 PG=C01 [X(B1F3H13O6)] 0 0.1808593694 -0.9813190403 0.4317970545 0 -1.0979240193 -1.459502971 0.8186295607 0 0.3304448883 -1.1337682404 -0.965916557 0 0.2330812954 0.4245317321 0.7329442782 0 1.2451097515 -1.6991072892 1.0990328096 0 -0.9450148172 1.4703429438 0.0666622699 0 2.6015290836 -1.3896347141 0.6859486221 0 3.1545074513 -0.7451490536 -2.7204494053 0 -2.9557594142 4.3971134918 0.8747430963 0 -3.3870283662 -0.463276519 -1.3894048878 0 3.5427819299 -1.1307891656 0.2937038624 0 4.0827855023 -1.9349873333 0.2292939208 0 -1.7579275527 1.8750649639 -0.3177943568 0 -2.1334353472 2.562821827 0.348175983 0 3.3527525755 -0.7863660674 -0.6652397252 0 -2.4240553776 1.091138078 -0.4226513357 0 -2.6550008421 3.599041452 1.3307727727 0 -3.4296499445 3.2692651634 1.8069607242 0 2.8156042754 -0.2471349486 -1.9642195232 0 1.8778932507 -0.4961468138 -1.8840038569 0 -3.2409630963 -0.1774411201 -0.4774017218 0 -2.6222282754 -0.8253198618 -0.0955493464 0 1.1666477875 -1.6691897575 2.0613886536